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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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/1-015fbce6/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-015fbce6/inputs/seq.fa: 1 curr_seq: _caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: caacgagUaagaUUgacUaaacgcUUaaaagUUaUUcUUacUaUgggcggUacgUaaagaaacUUacgUaUgUUUaccUgUcaaacUcggggaagccaaUagcgcggUaaUcccgaaccaagcUccagaaaUggagaaggUgUagagacUggaaggcaggUacccUaacagUaaagcUgagggUaaagggacagUccagaccacaaacUggUUaaUccaggcagUgaaaacUgUagaUggUaag 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 244 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: 1225 n_atoms_counter: 1225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _.....(((((((.(((((...........))))).))))))).(((((.((((((((......))))))))....(((((((....((((((..(((........)))..))))))(((...(((((....)))))..))).............)))))))(((((..((((...))))))))).........))))).((((....((((.....))))(((((....)))))...))))..._ nucl1: 17, chain1: 0, <---> nucl2: 29, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 29 nucl1: 16, chain1: 0, <---> nucl2: 30, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 30 nucl1: 15, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 14, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 13, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 11, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 10, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 9, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 8, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 7, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 6, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 5, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 56, chain1: 0, <---> nucl2: 63, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 63 nucl1: 55, chain1: 0, <---> nucl2: 64, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 64 nucl1: 54, chain1: 0, <---> nucl2: 65, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 65 nucl1: 53, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 52, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 51, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 50, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 49, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 49, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 96, chain1: 0, <---> nucl2: 105, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 105 nucl1: 95, chain1: 0, <---> nucl2: 106, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 106 nucl1: 94, chain1: 0, <---> nucl2: 107, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 107 nucl1: 91, chain1: 0, <---> nucl2: 110, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 110 nucl1: 90, chain1: 0, <---> nucl2: 111, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 111 nucl1: 89, chain1: 0, <---> nucl2: 112, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 89, chainIndex_2: 0, nuclIndex_2: 112 nucl1: 88, chain1: 0, <---> nucl2: 113, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 88, chainIndex_2: 0, nuclIndex_2: 113 nucl1: 87, chain1: 0, <---> nucl2: 114, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 87, chainIndex_2: 0, nuclIndex_2: 114 nucl1: 86, chain1: 0, <---> nucl2: 115, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 86, chainIndex_2: 0, nuclIndex_2: 115 nucl1: 126, chain1: 0, <---> nucl2: 131, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 126, chainIndex_2: 0, nuclIndex_2: 131 nucl1: 125, chain1: 0, <---> nucl2: 132, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 125, chainIndex_2: 0, nuclIndex_2: 132 nucl1: 124, chain1: 0, <---> nucl2: 133, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 124, chainIndex_2: 0, nuclIndex_2: 133 nucl1: 123, chain1: 0, <---> nucl2: 134, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 123, chainIndex_2: 0, nuclIndex_2: 134 nucl1: 122, chain1: 0, <---> nucl2: 135, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 122, chainIndex_2: 0, nuclIndex_2: 135 nucl1: 118, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 117, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 116, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 81, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 80, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 79, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 78, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 78, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 77, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 77, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 76, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 76, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 75, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 75, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 171, chain1: 0, <---> nucl2: 175, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 171, chainIndex_2: 0, nuclIndex_2: 175 nucl1: 170, chain1: 0, <---> nucl2: 176, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 170, chainIndex_2: 0, nuclIndex_2: 176 nucl1: 169, chain1: 0, <---> nucl2: 177, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 169, chainIndex_2: 0, nuclIndex_2: 177 nucl1: 168, chain1: 0, <---> nucl2: 178, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 168, chainIndex_2: 0, nuclIndex_2: 178 nucl1: 165, chain1: 0, <---> nucl2: 179, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 165, chainIndex_2: 0, nuclIndex_2: 179 nucl1: 164, chain1: 0, <---> nucl2: 180, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 164, chainIndex_2: 0, nuclIndex_2: 180 nucl1: 163, chain1: 0, <---> nucl2: 181, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 163, chainIndex_2: 0, nuclIndex_2: 181 nucl1: 162, chain1: 0, <---> nucl2: 182, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 162, chainIndex_2: 0, nuclIndex_2: 182 nucl1: 161, chain1: 0, <---> nucl2: 183, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 161, chainIndex_2: 0, nuclIndex_2: 183 nucl1: 47, chain1: 0, <---> nucl2: 193, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 193 nucl1: 46, chain1: 0, <---> nucl2: 194, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 194 nucl1: 45, chain1: 0, <---> nucl2: 195, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 45, chainIndex_2: 0, nuclIndex_2: 195 nucl1: 44, chain1: 0, <---> nucl2: 196, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 44, chainIndex_2: 0, nuclIndex_2: 196 nucl1: 43, chain1: 0, <---> nucl2: 197, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 43, chainIndex_2: 0, nuclIndex_2: 197 nucl1: 210, chain1: 0, <---> nucl2: 216, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 210, chainIndex_2: 0, nuclIndex_2: 216 nucl1: 209, chain1: 0, <---> nucl2: 217, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 209, chainIndex_2: 0, nuclIndex_2: 217 nucl1: 208, chain1: 0, <---> nucl2: 218, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 208, chainIndex_2: 0, nuclIndex_2: 218 nucl1: 207, chain1: 0, <---> nucl2: 219, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 207, chainIndex_2: 0, nuclIndex_2: 219 nucl1: 224, chain1: 0, <---> nucl2: 229, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 224, chainIndex_2: 0, nuclIndex_2: 229 nucl1: 223, chain1: 0, <---> nucl2: 230, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 223, chainIndex_2: 0, nuclIndex_2: 230 nucl1: 222, chain1: 0, <---> nucl2: 231, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 222, chainIndex_2: 0, nuclIndex_2: 231 nucl1: 221, chain1: 0, <---> nucl2: 232, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 221, chainIndex_2: 0, nuclIndex_2: 232 nucl1: 220, chain1: 0, <---> nucl2: 233, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 220, chainIndex_2: 0, nuclIndex_2: 233 nucl1: 202, chain1: 0, <---> nucl2: 237, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 202, chainIndex_2: 0, nuclIndex_2: 237 nucl1: 201, chain1: 0, <---> nucl2: 238, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 201, chainIndex_2: 0, nuclIndex_2: 238 nucl1: 200, chain1: 0, <---> nucl2: 239, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 200, chainIndex_2: 0, nuclIndex_2: 239 nucl1: 199, chain1: 0, <---> nucl2: 240, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 199, chainIndex_2: 0, nuclIndex_2: 240 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 244.000000 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: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (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: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (S_DIST_RNA) chem. 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: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 6395.339919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 6395.339919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.055711 (E_RNA) where: Base-Base interactions energy: -25.447 where: short stacking energy: -25.447 Base-Backbone interact. energy: -0.000 local terms energy: -949.608469 where: bonds (distance) C4'-P energy: -237.065 bonds (distance) P-C4' energy: -219.190 flat angles C4'-P-C4' energy: -179.151 flat angles P-C4'-P energy: -204.929 tors. eta vs tors. theta energy: -109.273 Dist. restrs. and SS energy: 7370.396 (S_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: -1161.640149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1161.640149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.273249 (E_RNA) where: Base-Base interactions energy: -966.689 where: short stacking energy: -506.751 Base-Backbone interact. energy: -3.517 local terms energy: -640.067184 where: bonds (distance) C4'-P energy: -145.601 bonds (distance) P-C4' energy: -163.147 flat angles C4'-P-C4' energy: -124.906 flat angles P-C4'-P energy: -85.863 tors. eta vs tors. theta energy: -120.551 Dist. restrs. and SS energy: 448.633 (S_DIST_RNA) chem. 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: -1107.554539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.554539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.709564 (E_RNA) where: Base-Base interactions energy: -933.096 where: short stacking energy: -432.965 Base-Backbone interact. energy: -2.929 local terms energy: -613.684701 where: bonds (distance) C4'-P energy: -151.505 bonds (distance) P-C4' energy: -146.918 flat angles C4'-P-C4' energy: -126.169 flat angles P-C4'-P energy: -79.906 tors. eta vs tors. theta energy: -109.186 Dist. restrs. and SS energy: 442.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -1030.286825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.286825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.484749 (E_RNA) where: Base-Base interactions energy: -830.084 where: short stacking energy: -387.509 Base-Backbone interact. energy: 2.319 local terms energy: -585.719928 where: bonds (distance) C4'-P energy: -147.668 bonds (distance) P-C4' energy: -156.763 flat angles C4'-P-C4' energy: -132.448 flat angles P-C4'-P energy: -63.885 tors. eta vs tors. theta energy: -84.955 Dist. restrs. and SS energy: 383.198 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1117.690560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.690560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.371937 (E_RNA) where: Base-Base interactions energy: -877.436 where: short stacking energy: -374.065 Base-Backbone interact. energy: 3.608 local terms energy: -582.543566 where: bonds (distance) C4'-P energy: -138.421 bonds (distance) P-C4' energy: -153.265 flat angles C4'-P-C4' energy: -117.224 flat angles P-C4'-P energy: -74.338 tors. eta vs tors. theta energy: -99.295 Dist. restrs. and SS energy: 338.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -959.407274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.407274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.224316 (E_RNA) where: Base-Base interactions energy: -799.660 where: short stacking energy: -392.807 Base-Backbone interact. energy: 3.493 local terms energy: -550.056671 where: bonds (distance) C4'-P energy: -129.234 bonds (distance) P-C4' energy: -147.490 flat angles C4'-P-C4' energy: -119.953 flat angles P-C4'-P energy: -60.193 tors. eta vs tors. theta energy: -93.186 Dist. restrs. and SS energy: 386.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -901.815971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.815971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.308433 (E_RNA) where: Base-Base interactions energy: -744.902 where: short stacking energy: -333.791 Base-Backbone interact. energy: -1.687 local terms energy: -493.718956 where: bonds (distance) C4'-P energy: -138.860 bonds (distance) P-C4' energy: -130.208 flat angles C4'-P-C4' energy: -118.164 flat angles P-C4'-P energy: -52.147 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 338.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -863.122616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.122616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.746590 (E_RNA) where: Base-Base interactions energy: -678.947 where: short stacking energy: -298.686 Base-Backbone interact. energy: -4.713 local terms energy: -437.086445 where: bonds (distance) C4'-P energy: -129.210 bonds (distance) P-C4' energy: -121.184 flat angles C4'-P-C4' energy: -101.101 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -48.667 Dist. restrs. and SS energy: 257.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -1064.229281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.229281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1319.006139 (E_RNA) where: Base-Base interactions energy: -868.416 where: short stacking energy: -382.028 Base-Backbone interact. energy: -2.250 local terms energy: -448.340292 where: bonds (distance) C4'-P energy: -120.172 bonds (distance) P-C4' energy: -114.651 flat angles C4'-P-C4' energy: -99.048 flat angles P-C4'-P energy: -40.039 tors. eta vs tors. theta energy: -74.431 Dist. restrs. and SS energy: 254.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -829.511568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.511568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.366922 (E_RNA) where: Base-Base interactions energy: -705.650 where: short stacking energy: -318.757 Base-Backbone interact. energy: 0.208 local terms energy: -436.925021 where: bonds (distance) C4'-P energy: -134.006 bonds (distance) P-C4' energy: -119.123 flat angles C4'-P-C4' energy: -95.539 flat angles P-C4'-P energy: -45.326 tors. eta vs tors. theta energy: -42.930 Dist. restrs. and SS energy: 312.855 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -621.134786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.134786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.453833 (E_RNA) where: Base-Base interactions energy: -503.922 where: short stacking energy: -214.623 Base-Backbone interact. energy: -2.223 local terms energy: -411.308495 where: bonds (distance) C4'-P energy: -113.200 bonds (distance) P-C4' energy: -117.341 flat angles C4'-P-C4' energy: -102.037 flat angles P-C4'-P energy: -56.096 tors. eta vs tors. theta energy: -22.635 Dist. restrs. and SS energy: 296.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -1602.025469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.025469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.415086 (E_RNA) where: Base-Base interactions energy: -1148.690 where: short stacking energy: -494.297 Base-Backbone interact. energy: -4.118 local terms energy: -647.606926 where: bonds (distance) C4'-P energy: -143.669 bonds (distance) P-C4' energy: -161.929 flat angles C4'-P-C4' energy: -137.829 flat angles P-C4'-P energy: -85.645 tors. eta vs tors. theta energy: -118.534 Dist. restrs. and SS energy: 198.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1491.881540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.881540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.146470 (E_RNA) where: Base-Base interactions energy: -1094.244 where: short stacking energy: -522.158 Base-Backbone interact. energy: -4.285 local terms energy: -654.616794 where: bonds (distance) C4'-P energy: -148.255 bonds (distance) P-C4' energy: -136.268 flat angles C4'-P-C4' energy: -144.610 flat angles P-C4'-P energy: -96.656 tors. eta vs tors. theta energy: -128.829 Dist. restrs. and SS energy: 261.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1467.544246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1467.544246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.694760 (E_RNA) where: Base-Base interactions energy: -1118.163 where: short stacking energy: -491.675 Base-Backbone interact. energy: -2.865 local terms energy: -571.666314 where: bonds (distance) C4'-P energy: -138.579 bonds (distance) P-C4' energy: -135.732 flat angles C4'-P-C4' energy: -122.626 flat angles P-C4'-P energy: -78.663 tors. eta vs tors. theta energy: -96.067 Dist. restrs. and SS energy: 225.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1607.685941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.685941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.869047 (E_RNA) where: Base-Base interactions energy: -1161.692 where: short stacking energy: -488.790 Base-Backbone interact. energy: -3.874 local terms energy: -598.302975 where: bonds (distance) C4'-P energy: -117.013 bonds (distance) P-C4' energy: -143.032 flat angles C4'-P-C4' energy: -143.948 flat angles P-C4'-P energy: -71.190 tors. eta vs tors. theta energy: -123.120 Dist. restrs. and SS energy: 156.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1376.403882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.403882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.051093 (E_RNA) where: Base-Base interactions energy: -995.807 where: short stacking energy: -416.864 Base-Backbone interact. energy: 3.917 local terms energy: -569.160788 where: bonds (distance) C4'-P energy: -129.501 bonds (distance) P-C4' energy: -145.025 flat angles C4'-P-C4' energy: -131.811 flat angles P-C4'-P energy: -74.516 tors. eta vs tors. theta energy: -88.308 Dist. restrs. and SS energy: 184.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1355.521935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1355.521935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.677792 (E_RNA) where: Base-Base interactions energy: -907.986 where: short stacking energy: -404.824 Base-Backbone interact. energy: -1.552 local terms energy: -582.139978 where: bonds (distance) C4'-P energy: -137.364 bonds (distance) P-C4' energy: -150.850 flat angles C4'-P-C4' energy: -126.530 flat angles P-C4'-P energy: -84.128 tors. eta vs tors. theta energy: -83.268 Dist. restrs. and SS energy: 136.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1214.299704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1214.299704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.225593 (E_RNA) where: Base-Base interactions energy: -861.828 where: short stacking energy: -350.938 Base-Backbone interact. energy: -0.812 local terms energy: -465.586097 where: bonds (distance) C4'-P energy: -92.658 bonds (distance) P-C4' energy: -130.854 flat angles C4'-P-C4' energy: -119.967 flat angles P-C4'-P energy: -59.497 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: 113.926 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1376.413680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1376.413680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1483.821383 (E_RNA) where: Base-Base interactions energy: -962.427 where: short stacking energy: -416.558 Base-Backbone interact. energy: -2.171 local terms energy: -519.223194 where: bonds (distance) C4'-P energy: -143.087 bonds (distance) P-C4' energy: -118.391 flat angles C4'-P-C4' energy: -106.421 flat angles P-C4'-P energy: -58.644 tors. eta vs tors. theta energy: -92.680 Dist. restrs. and SS energy: 107.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1200.092909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1200.092909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1306.034336 (E_RNA) where: Base-Base interactions energy: -819.866 where: short stacking energy: -337.524 Base-Backbone interact. energy: -6.628 local terms energy: -479.540984 where: bonds (distance) C4'-P energy: -114.513 bonds (distance) P-C4' energy: -134.994 flat angles C4'-P-C4' energy: -95.035 flat angles P-C4'-P energy: -65.175 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: 105.941 (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: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1106.137034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.137034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.247513 (E_RNA) where: Base-Base interactions energy: -756.601 where: short stacking energy: -322.435 Base-Backbone interact. energy: -1.934 local terms energy: -457.712448 where: bonds (distance) C4'-P energy: -119.734 bonds (distance) P-C4' energy: -108.157 flat angles C4'-P-C4' energy: -112.713 flat angles P-C4'-P energy: -52.744 tors. eta vs tors. theta energy: -64.364 Dist. restrs. and SS energy: 110.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1789.562692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.562692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.323169 (E_RNA) where: Base-Base interactions energy: -1267.137 where: short stacking energy: -546.440 Base-Backbone interact. energy: -2.374 local terms energy: -658.811661 where: bonds (distance) C4'-P energy: -156.284 bonds (distance) P-C4' energy: -155.629 flat angles C4'-P-C4' energy: -141.059 flat angles P-C4'-P energy: -89.266 tors. eta vs tors. theta energy: -116.573 Dist. restrs. and SS energy: 138.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1655.248386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.248386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.874507 (E_RNA) where: Base-Base interactions energy: -1210.946 where: short stacking energy: -514.519 Base-Backbone interact. energy: -7.142 local terms energy: -658.786854 where: bonds (distance) C4'-P energy: -143.566 bonds (distance) P-C4' energy: -158.180 flat angles C4'-P-C4' energy: -153.732 flat angles P-C4'-P energy: -72.579 tors. eta vs tors. theta energy: -130.730 Dist. restrs. and SS energy: 221.626 (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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1908.151569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.151569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.607058 (E_RNA) where: Base-Base interactions energy: -1348.297 where: short stacking energy: -559.932 Base-Backbone interact. energy: -4.026 local terms energy: -630.283596 where: bonds (distance) C4'-P energy: -130.245 bonds (distance) P-C4' energy: -144.065 flat angles C4'-P-C4' energy: -141.325 flat angles P-C4'-P energy: -80.545 tors. eta vs tors. theta energy: -134.103 Dist. restrs. and SS energy: 74.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1566.217894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.217894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.816847 (E_RNA) where: Base-Base interactions energy: -1089.353 where: short stacking energy: -440.325 Base-Backbone interact. energy: -4.242 local terms energy: -601.222080 where: bonds (distance) C4'-P energy: -142.040 bonds (distance) P-C4' energy: -146.686 flat angles C4'-P-C4' energy: -132.789 flat angles P-C4'-P energy: -79.189 tors. eta vs tors. theta energy: -100.517 Dist. restrs. and SS energy: 128.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1604.023584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.023584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.760081 (E_RNA) where: Base-Base interactions energy: -1098.864 where: short stacking energy: -493.886 Base-Backbone interact. energy: -0.126 local terms energy: -616.770747 where: bonds (distance) C4'-P energy: -143.101 bonds (distance) P-C4' energy: -154.277 flat angles C4'-P-C4' energy: -143.713 flat angles P-C4'-P energy: -68.452 tors. eta vs tors. theta energy: -107.228 Dist. restrs. and SS energy: 111.736 (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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1503.191356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.191356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.542106 (E_RNA) where: Base-Base interactions energy: -1102.455 where: short stacking energy: -474.117 Base-Backbone interact. energy: 1.842 local terms energy: -551.928604 where: bonds (distance) C4'-P energy: -121.206 bonds (distance) P-C4' energy: -122.389 flat angles C4'-P-C4' energy: -118.189 flat angles P-C4'-P energy: -70.507 tors. eta vs tors. theta energy: -119.637 Dist. restrs. and SS energy: 149.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1655.452366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.452366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.198807 (E_RNA) where: Base-Base interactions energy: -1175.051 where: short stacking energy: -502.336 Base-Backbone interact. energy: -0.667 local terms energy: -538.481295 where: bonds (distance) C4'-P energy: -106.495 bonds (distance) P-C4' energy: -125.583 flat angles C4'-P-C4' energy: -114.944 flat angles P-C4'-P energy: -82.668 tors. eta vs tors. theta energy: -108.791 Dist. restrs. and SS energy: 58.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1265.354047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1265.354047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.943958 (E_RNA) where: Base-Base interactions energy: -856.410 where: short stacking energy: -332.035 Base-Backbone interact. energy: -2.067 local terms energy: -510.467313 where: bonds (distance) C4'-P energy: -131.238 bonds (distance) P-C4' energy: -124.558 flat angles C4'-P-C4' energy: -115.660 flat angles P-C4'-P energy: -71.332 tors. eta vs tors. theta energy: -67.679 Dist. restrs. and SS energy: 103.590 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1335.719775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1335.719775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1413.788412 (E_RNA) where: Base-Base interactions energy: -921.713 where: short stacking energy: -388.909 Base-Backbone interact. energy: -0.156 local terms energy: -491.918813 where: bonds (distance) C4'-P energy: -139.772 bonds (distance) P-C4' energy: -113.644 flat angles C4'-P-C4' energy: -116.207 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -67.882 Dist. restrs. and SS energy: 78.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1198.771345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1198.771345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1309.106607 (E_RNA) where: Base-Base interactions energy: -826.405 where: short stacking energy: -307.100 Base-Backbone interact. energy: -2.817 local terms energy: -479.884706 where: bonds (distance) C4'-P energy: -119.243 bonds (distance) P-C4' energy: -132.976 flat angles C4'-P-C4' energy: -122.616 flat angles P-C4'-P energy: -52.411 tors. eta vs tors. theta energy: -52.639 Dist. restrs. and SS energy: 110.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1923.208994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.208994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.094069 (E_RNA) where: Base-Base interactions energy: -1319.763 where: short stacking energy: -549.962 Base-Backbone interact. energy: -5.948 local terms energy: -693.383022 where: bonds (distance) C4'-P energy: -155.540 bonds (distance) P-C4' energy: -148.402 flat angles C4'-P-C4' energy: -143.561 flat angles P-C4'-P energy: -111.159 tors. eta vs tors. theta energy: -134.722 Dist. restrs. and SS energy: 95.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -2038.715548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.715548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.548047 (E_RNA) where: Base-Base interactions energy: -1427.375 where: short stacking energy: -614.715 Base-Backbone interact. energy: -2.804 local terms energy: -677.369289 where: bonds (distance) C4'-P energy: -144.066 bonds (distance) P-C4' energy: -140.661 flat angles C4'-P-C4' energy: -151.045 flat angles P-C4'-P energy: -97.975 tors. eta vs tors. theta energy: -143.622 Dist. restrs. and SS energy: 68.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -1727.667916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.667916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.366979 (E_RNA) where: Base-Base interactions energy: -1194.681 where: short stacking energy: -513.974 Base-Backbone interact. energy: -1.162 local terms energy: -637.523703 where: bonds (distance) C4'-P energy: -161.093 bonds (distance) P-C4' energy: -143.907 flat angles C4'-P-C4' energy: -130.507 flat angles P-C4'-P energy: -81.314 tors. eta vs tors. theta energy: -120.703 Dist. restrs. and SS energy: 105.699 (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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1782.992181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.992181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.905935 (E_RNA) where: Base-Base interactions energy: -1228.462 where: short stacking energy: -525.595 Base-Backbone interact. energy: -3.305 local terms energy: -610.138810 where: bonds (distance) C4'-P energy: -128.104 bonds (distance) P-C4' energy: -142.770 flat angles C4'-P-C4' energy: -145.688 flat angles P-C4'-P energy: -67.596 tors. eta vs tors. theta energy: -125.981 Dist. restrs. and SS energy: 58.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1669.572773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.572773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.724998 (E_RNA) where: Base-Base interactions energy: -1166.723 where: short stacking energy: -487.106 Base-Backbone interact. energy: -0.948 local terms energy: -607.053854 where: bonds (distance) C4'-P energy: -122.888 bonds (distance) P-C4' energy: -151.947 flat angles C4'-P-C4' energy: -144.934 flat angles P-C4'-P energy: -76.866 tors. eta vs tors. theta energy: -110.419 Dist. restrs. and SS energy: 105.152 (S_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: 5 Temperature: 1.150000 Total energy: -1853.099989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.099989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.103941 (E_RNA) where: Base-Base interactions energy: -1292.562 where: short stacking energy: -557.022 Base-Backbone interact. energy: -2.064 local terms energy: -600.477797 where: bonds (distance) C4'-P energy: -132.397 bonds (distance) P-C4' energy: -115.752 flat angles C4'-P-C4' energy: -148.045 flat angles P-C4'-P energy: -68.933 tors. eta vs tors. theta energy: -135.351 Dist. restrs. and SS energy: 42.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1510.263078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.263078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.251865 (E_RNA) where: Base-Base interactions energy: -1027.499 where: short stacking energy: -431.067 Base-Backbone interact. energy: 0.151 local terms energy: -589.903890 where: bonds (distance) C4'-P energy: -124.637 bonds (distance) P-C4' energy: -146.531 flat angles C4'-P-C4' energy: -120.007 flat angles P-C4'-P energy: -90.573 tors. eta vs tors. theta energy: -108.155 Dist. restrs. and SS energy: 106.989 (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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1550.413224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.413224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.232036 (E_RNA) where: Base-Base interactions energy: -1054.479 where: short stacking energy: -431.496 Base-Backbone interact. energy: -0.166 local terms energy: -555.587050 where: bonds (distance) C4'-P energy: -127.322 bonds (distance) P-C4' energy: -125.927 flat angles C4'-P-C4' energy: -124.601 flat angles P-C4'-P energy: -66.601 tors. eta vs tors. theta energy: -111.136 Dist. restrs. and SS energy: 59.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1332.541697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1332.541697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1394.544520 (E_RNA) where: Base-Base interactions energy: -955.349 where: short stacking energy: -398.923 Base-Backbone interact. energy: -2.121 local terms energy: -437.074752 where: bonds (distance) C4'-P energy: -104.830 bonds (distance) P-C4' energy: -91.495 flat angles C4'-P-C4' energy: -101.575 flat angles P-C4'-P energy: -76.231 tors. eta vs tors. theta energy: -62.944 Dist. restrs. and SS energy: 62.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1311.788299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1311.788299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1383.876266 (E_RNA) where: Base-Base interactions energy: -921.041 where: short stacking energy: -374.175 Base-Backbone interact. energy: 1.782 local terms energy: -464.617448 where: bonds (distance) C4'-P energy: -110.833 bonds (distance) P-C4' energy: -102.807 flat angles C4'-P-C4' energy: -129.096 flat angles P-C4'-P energy: -61.396 tors. eta vs tors. theta energy: -60.485 Dist. restrs. and SS energy: 72.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -2130.145426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.145426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.414687 (E_RNA) where: Base-Base interactions energy: -1479.405 where: short stacking energy: -617.341 Base-Backbone interact. energy: -3.681 local terms energy: -719.329347 where: bonds (distance) C4'-P energy: -145.306 bonds (distance) P-C4' energy: -164.287 flat angles C4'-P-C4' energy: -154.419 flat angles P-C4'-P energy: -100.736 tors. eta vs tors. theta energy: -154.582 Dist. restrs. and SS energy: 72.269 (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: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -2052.268526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.268526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.589880 (E_RNA) where: Base-Base interactions energy: -1454.310 where: short stacking energy: -599.792 Base-Backbone interact. energy: -0.750 local terms energy: -671.529167 where: bonds (distance) C4'-P energy: -136.474 bonds (distance) P-C4' energy: -141.281 flat angles C4'-P-C4' energy: -149.206 flat angles P-C4'-P energy: -93.428 tors. eta vs tors. theta energy: -151.141 Dist. restrs. and SS energy: 74.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -2033.244899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.244899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.039248 (E_RNA) where: Base-Base interactions energy: -1417.922 where: short stacking energy: -608.701 Base-Backbone interact. energy: -1.036 local terms energy: -660.081217 where: bonds (distance) C4'-P energy: -144.034 bonds (distance) P-C4' energy: -142.607 flat angles C4'-P-C4' energy: -152.110 flat angles P-C4'-P energy: -84.134 tors. eta vs tors. theta energy: -137.196 Dist. restrs. and SS energy: 45.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1709.590450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.590450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.814229 (E_RNA) where: Base-Base interactions energy: -1174.422 where: short stacking energy: -487.674 Base-Backbone interact. energy: -2.813 local terms energy: -614.579498 where: bonds (distance) C4'-P energy: -129.784 bonds (distance) P-C4' energy: -141.584 flat angles C4'-P-C4' energy: -144.794 flat angles P-C4'-P energy: -86.672 tors. eta vs tors. theta energy: -111.745 Dist. restrs. and SS energy: 82.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1995.717368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.717368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.374368 (E_RNA) where: Base-Base interactions energy: -1349.902 where: short stacking energy: -568.305 Base-Backbone interact. energy: -5.005 local terms energy: -665.468067 where: bonds (distance) C4'-P energy: -131.100 bonds (distance) P-C4' energy: -151.004 flat angles C4'-P-C4' energy: -145.229 flat angles P-C4'-P energy: -96.343 tors. eta vs tors. theta energy: -141.794 Dist. restrs. and SS energy: 24.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1626.363107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.363107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.163836 (E_RNA) where: Base-Base interactions energy: -1130.245 where: short stacking energy: -457.478 Base-Backbone interact. energy: -2.168 local terms energy: -576.749991 where: bonds (distance) C4'-P energy: -126.183 bonds (distance) P-C4' energy: -142.745 flat angles C4'-P-C4' energy: -124.344 flat angles P-C4'-P energy: -73.386 tors. eta vs tors. theta energy: -110.090 Dist. restrs. and SS energy: 82.801 (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: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -1634.010756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.010756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.868748 (E_RNA) where: Base-Base interactions energy: -1129.458 where: short stacking energy: -474.546 Base-Backbone interact. energy: -1.043 local terms energy: -588.367230 where: bonds (distance) C4'-P energy: -126.982 bonds (distance) P-C4' energy: -136.508 flat angles C4'-P-C4' energy: -129.226 flat angles P-C4'-P energy: -89.056 tors. eta vs tors. theta energy: -106.595 Dist. restrs. and SS energy: 84.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1598.494264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.494264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.245077 (E_RNA) where: Base-Base interactions energy: -1094.284 where: short stacking energy: -426.826 Base-Backbone interact. energy: -0.837 local terms energy: -532.124814 where: bonds (distance) C4'-P energy: -129.472 bonds (distance) P-C4' energy: -139.517 flat angles C4'-P-C4' energy: -117.329 flat angles P-C4'-P energy: -63.745 tors. eta vs tors. theta energy: -82.062 Dist. restrs. and SS energy: 28.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1406.541810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1406.541810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1454.165158 (E_RNA) where: Base-Base interactions energy: -941.314 where: short stacking energy: -367.574 Base-Backbone interact. energy: 3.709 local terms energy: -516.561032 where: bonds (distance) C4'-P energy: -119.103 bonds (distance) P-C4' energy: -132.799 flat angles C4'-P-C4' energy: -109.584 flat angles P-C4'-P energy: -83.951 tors. eta vs tors. theta energy: -71.124 Dist. restrs. and SS energy: 47.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1459.553407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.553407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1517.503759 (E_RNA) where: Base-Base interactions energy: -1015.291 where: short stacking energy: -402.816 Base-Backbone interact. energy: 4.468 local terms energy: -506.680144 where: bonds (distance) C4'-P energy: -115.218 bonds (distance) P-C4' energy: -117.150 flat angles C4'-P-C4' energy: -113.787 flat angles P-C4'-P energy: -62.723 tors. eta vs tors. theta energy: -97.802 Dist. restrs. and SS energy: 57.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -2250.614596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.614596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.990974 (E_RNA) where: Base-Base interactions energy: -1576.699 where: short stacking energy: -647.862 Base-Backbone interact. energy: -5.071 local terms energy: -727.221659 where: bonds (distance) C4'-P energy: -151.448 bonds (distance) P-C4' energy: -140.679 flat angles C4'-P-C4' energy: -162.985 flat angles P-C4'-P energy: -96.547 tors. eta vs tors. theta energy: -175.563 Dist. restrs. and SS energy: 58.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -2123.214635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.214635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.127678 (E_RNA) where: Base-Base interactions energy: -1489.513 where: short stacking energy: -608.985 Base-Backbone interact. energy: -2.287 local terms energy: -699.328152 where: bonds (distance) C4'-P energy: -141.856 bonds (distance) P-C4' energy: -151.439 flat angles C4'-P-C4' energy: -153.697 flat angles P-C4'-P energy: -105.203 tors. eta vs tors. theta energy: -147.134 Dist. restrs. and SS energy: 67.913 (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: 7 Temperature: 1.000000 Total energy: -2090.950938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.950938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.703548 (E_RNA) where: Base-Base interactions energy: -1449.079 where: short stacking energy: -619.902 Base-Backbone interact. energy: 0.448 local terms energy: -677.071699 where: bonds (distance) C4'-P energy: -145.196 bonds (distance) P-C4' energy: -142.980 flat angles C4'-P-C4' energy: -152.206 flat angles P-C4'-P energy: -88.233 tors. eta vs tors. theta energy: -148.456 Dist. restrs. and SS energy: 34.753 (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: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -2102.488532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.488532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.006357 (E_RNA) where: Base-Base interactions energy: -1416.798 where: short stacking energy: -624.935 Base-Backbone interact. energy: 2.101 local terms energy: -712.308828 where: bonds (distance) C4'-P energy: -143.562 bonds (distance) P-C4' energy: -142.737 flat angles C4'-P-C4' energy: -154.785 flat angles P-C4'-P energy: -100.508 tors. eta vs tors. theta energy: -170.718 Dist. restrs. and SS energy: 24.518 (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: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1774.924173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.924173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.495313 (E_RNA) where: Base-Base interactions energy: -1244.029 where: short stacking energy: -519.762 Base-Backbone interact. energy: -1.791 local terms energy: -607.674930 where: bonds (distance) C4'-P energy: -138.494 bonds (distance) P-C4' energy: -138.035 flat angles C4'-P-C4' energy: -130.901 flat angles P-C4'-P energy: -84.693 tors. eta vs tors. theta energy: -115.552 Dist. restrs. and SS energy: 78.571 (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: 3 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1651.801374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.801374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.512298 (E_RNA) where: Base-Base interactions energy: -1150.820 where: short stacking energy: -465.327 Base-Backbone interact. energy: -2.268 local terms energy: -585.424165 where: bonds (distance) C4'-P energy: -132.053 bonds (distance) P-C4' energy: -122.174 flat angles C4'-P-C4' energy: -136.033 flat angles P-C4'-P energy: -81.475 tors. eta vs tors. theta energy: -113.688 Dist. restrs. and SS energy: 86.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1747.008991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.008991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.616016 (E_RNA) where: Base-Base interactions energy: -1189.981 where: short stacking energy: -470.278 Base-Backbone interact. energy: -1.239 local terms energy: -613.396409 where: bonds (distance) C4'-P energy: -131.030 bonds (distance) P-C4' energy: -142.077 flat angles C4'-P-C4' energy: -142.374 flat angles P-C4'-P energy: -82.197 tors. eta vs tors. theta energy: -115.719 Dist. restrs. and SS energy: 57.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -1669.010584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.010584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.172243 (E_RNA) where: Base-Base interactions energy: -1109.951 where: short stacking energy: -439.882 Base-Backbone interact. energy: -2.788 local terms energy: -598.433760 where: bonds (distance) C4'-P energy: -138.881 bonds (distance) P-C4' energy: -125.709 flat angles C4'-P-C4' energy: -145.850 flat angles P-C4'-P energy: -86.627 tors. eta vs tors. theta energy: -101.366 Dist. restrs. and SS energy: 42.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1600.544407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.544407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.390247 (E_RNA) where: Base-Base interactions energy: -1112.886 where: short stacking energy: -461.264 Base-Backbone interact. energy: 1.274 local terms energy: -524.778882 where: bonds (distance) C4'-P energy: -123.400 bonds (distance) P-C4' energy: -107.262 flat angles C4'-P-C4' energy: -123.247 flat angles P-C4'-P energy: -74.727 tors. eta vs tors. theta energy: -96.143 Dist. restrs. and SS energy: 35.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1508.957493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.957493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.152226 (E_RNA) where: Base-Base interactions energy: -1029.867 where: short stacking energy: -427.521 Base-Backbone interact. energy: -1.597 local terms energy: -524.688468 where: bonds (distance) C4'-P energy: -111.081 bonds (distance) P-C4' energy: -94.320 flat angles C4'-P-C4' energy: -139.056 flat angles P-C4'-P energy: -87.668 tors. eta vs tors. theta energy: -92.564 Dist. restrs. and SS energy: 47.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -2271.335623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.335623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.070119 (E_RNA) where: Base-Base interactions energy: -1585.695 where: short stacking energy: -624.887 Base-Backbone interact. energy: -3.598 local terms energy: -741.777320 where: bonds (distance) C4'-P energy: -163.656 bonds (distance) P-C4' energy: -167.646 flat angles C4'-P-C4' energy: -151.009 flat angles P-C4'-P energy: -96.250 tors. eta vs tors. theta energy: -163.216 Dist. restrs. and SS energy: 59.734 (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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -2145.113479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.113479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.549203 (E_RNA) where: Base-Base interactions energy: -1483.062 where: short stacking energy: -612.970 Base-Backbone interact. energy: -5.531 local terms energy: -723.955530 where: bonds (distance) C4'-P energy: -149.594 bonds (distance) P-C4' energy: -152.299 flat angles C4'-P-C4' energy: -167.874 flat angles P-C4'-P energy: -95.925 tors. eta vs tors. theta energy: -158.264 Dist. restrs. and SS energy: 67.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -2130.325019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.325019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.635541 (E_RNA) where: Base-Base interactions energy: -1508.278 where: short stacking energy: -602.255 Base-Backbone interact. energy: -3.463 local terms energy: -653.894881 where: bonds (distance) C4'-P energy: -132.127 bonds (distance) P-C4' energy: -139.429 flat angles C4'-P-C4' energy: -131.478 flat angles P-C4'-P energy: -94.363 tors. eta vs tors. theta energy: -156.498 Dist. restrs. and SS energy: 35.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -2074.554945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.554945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.338331 (E_RNA) where: Base-Base interactions energy: -1408.973 where: short stacking energy: -563.432 Base-Backbone interact. energy: -1.497 local terms energy: -687.868089 where: bonds (distance) C4'-P energy: -148.425 bonds (distance) P-C4' energy: -144.311 flat angles C4'-P-C4' energy: -141.488 flat angles P-C4'-P energy: -101.597 tors. eta vs tors. theta energy: -152.047 Dist. restrs. and SS energy: 23.783 (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: 2 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1818.728017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.728017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.628564 (E_RNA) where: Base-Base interactions energy: -1263.590 where: short stacking energy: -537.678 Base-Backbone interact. energy: 0.288 local terms energy: -616.327096 where: bonds (distance) C4'-P energy: -122.255 bonds (distance) P-C4' energy: -155.396 flat angles C4'-P-C4' energy: -125.214 flat angles P-C4'-P energy: -86.585 tors. eta vs tors. theta energy: -126.876 Dist. restrs. and SS energy: 60.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1718.484450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.484450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.025508 (E_RNA) where: Base-Base interactions energy: -1192.431 where: short stacking energy: -483.108 Base-Backbone interact. energy: 9.608 local terms energy: -592.202380 where: bonds (distance) C4'-P energy: -115.137 bonds (distance) P-C4' energy: -135.518 flat angles C4'-P-C4' energy: -138.682 flat angles P-C4'-P energy: -76.839 tors. eta vs tors. theta energy: -126.027 Dist. restrs. and SS energy: 56.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1749.209362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.209362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.515036 (E_RNA) where: Base-Base interactions energy: -1211.553 where: short stacking energy: -510.731 Base-Backbone interact. energy: -3.069 local terms energy: -583.892858 where: bonds (distance) C4'-P energy: -118.510 bonds (distance) P-C4' energy: -123.922 flat angles C4'-P-C4' energy: -138.092 flat angles P-C4'-P energy: -75.632 tors. eta vs tors. theta energy: -127.737 Dist. restrs. and SS energy: 49.306 (S_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: 8 Temperature: 1.250000 Total energy: -1738.298671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.298671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.249514 (E_RNA) where: Base-Base interactions energy: -1247.326 where: short stacking energy: -522.819 Base-Backbone interact. energy: 1.102 local terms energy: -540.025247 where: bonds (distance) C4'-P energy: -107.743 bonds (distance) P-C4' energy: -107.190 flat angles C4'-P-C4' energy: -129.770 flat angles P-C4'-P energy: -66.352 tors. eta vs tors. theta energy: -128.970 Dist. restrs. and SS energy: 47.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1628.613038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.613038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.921272 (E_RNA) where: Base-Base interactions energy: -1128.092 where: short stacking energy: -469.291 Base-Backbone interact. energy: 0.582 local terms energy: -547.411040 where: bonds (distance) C4'-P energy: -110.047 bonds (distance) P-C4' energy: -127.803 flat angles C4'-P-C4' energy: -107.736 flat angles P-C4'-P energy: -80.753 tors. eta vs tors. theta energy: -121.072 Dist. restrs. and SS energy: 46.308 (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: 7 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1573.020523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.020523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.391999 (E_RNA) where: Base-Base interactions energy: -1105.418 where: short stacking energy: -441.641 Base-Backbone interact. energy: -2.010 local terms energy: -500.964734 where: bonds (distance) C4'-P energy: -98.804 bonds (distance) P-C4' energy: -127.527 flat angles C4'-P-C4' energy: -123.144 flat angles P-C4'-P energy: -63.538 tors. eta vs tors. theta energy: -87.952 Dist. restrs. and SS energy: 35.371 (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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -2295.026897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.026897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.387186 (E_RNA) where: Base-Base interactions energy: -1614.334 where: short stacking energy: -649.497 Base-Backbone interact. energy: -4.887 local terms energy: -721.166062 where: bonds (distance) C4'-P energy: -150.128 bonds (distance) P-C4' energy: -158.936 flat angles C4'-P-C4' energy: -154.014 flat angles P-C4'-P energy: -88.938 tors. eta vs tors. theta energy: -169.150 Dist. restrs. and SS energy: 45.360 (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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -2189.584745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.584745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.065232 (E_RNA) where: Base-Base interactions energy: -1532.399 where: short stacking energy: -640.834 Base-Backbone interact. energy: -4.753 local terms energy: -712.913266 where: bonds (distance) C4'-P energy: -130.915 bonds (distance) P-C4' energy: -152.598 flat angles C4'-P-C4' energy: -160.439 flat angles P-C4'-P energy: -98.710 tors. eta vs tors. theta energy: -170.251 Dist. restrs. and SS energy: 60.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -2160.308357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.308357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.690425 (E_RNA) where: Base-Base interactions energy: -1522.728 where: short stacking energy: -605.889 Base-Backbone interact. energy: -4.119 local terms energy: -657.844371 where: bonds (distance) C4'-P energy: -131.851 bonds (distance) P-C4' energy: -127.808 flat angles C4'-P-C4' energy: -151.205 flat angles P-C4'-P energy: -96.254 tors. eta vs tors. theta energy: -150.726 Dist. restrs. and SS energy: 24.382 (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: 8 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -2208.395764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.395764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.442318 (E_RNA) where: Base-Base interactions energy: -1509.888 where: short stacking energy: -626.517 Base-Backbone interact. energy: 0.408 local terms energy: -713.962332 where: bonds (distance) C4'-P energy: -147.362 bonds (distance) P-C4' energy: -139.512 flat angles C4'-P-C4' energy: -149.082 flat angles P-C4'-P energy: -105.691 tors. eta vs tors. theta energy: -172.315 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1844.386465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.386465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.898142 (E_RNA) where: Base-Base interactions energy: -1240.956 where: short stacking energy: -509.875 Base-Backbone interact. energy: -0.993 local terms energy: -656.949063 where: bonds (distance) C4'-P energy: -135.941 bonds (distance) P-C4' energy: -139.568 flat angles C4'-P-C4' energy: -154.969 flat angles P-C4'-P energy: -103.378 tors. eta vs tors. theta energy: -123.094 Dist. restrs. and SS energy: 54.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1889.421770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.421770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.775782 (E_RNA) where: Base-Base interactions energy: -1322.307 where: short stacking energy: -554.059 Base-Backbone interact. energy: -1.705 local terms energy: -590.763644 where: bonds (distance) C4'-P energy: -124.865 bonds (distance) P-C4' energy: -117.403 flat angles C4'-P-C4' energy: -129.633 flat angles P-C4'-P energy: -87.575 tors. eta vs tors. theta energy: -131.287 Dist. restrs. and SS energy: 25.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1717.759239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.759239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.499922 (E_RNA) where: Base-Base interactions energy: -1209.831 where: short stacking energy: -472.504 Base-Backbone interact. energy: 0.713 local terms energy: -573.381898 where: bonds (distance) C4'-P energy: -119.076 bonds (distance) P-C4' energy: -118.423 flat angles C4'-P-C4' energy: -136.733 flat angles P-C4'-P energy: -89.155 tors. eta vs tors. theta energy: -109.995 Dist. restrs. and SS energy: 64.741 (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: 9 Temperature: 1.250000 Total energy: -1781.223424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.223424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.246545 (E_RNA) where: Base-Base interactions energy: -1263.689 where: short stacking energy: -516.789 Base-Backbone interact. energy: 0.491 local terms energy: -538.049160 where: bonds (distance) C4'-P energy: -103.792 bonds (distance) P-C4' energy: -122.087 flat angles C4'-P-C4' energy: -113.463 flat angles P-C4'-P energy: -73.668 tors. eta vs tors. theta energy: -125.039 Dist. restrs. and SS energy: 20.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -1741.159361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.159361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.404804 (E_RNA) where: Base-Base interactions energy: -1257.629 where: short stacking energy: -515.407 Base-Backbone interact. energy: 2.680 local terms energy: -517.455200 where: bonds (distance) C4'-P energy: -95.711 bonds (distance) P-C4' energy: -121.497 flat angles C4'-P-C4' energy: -114.642 flat angles P-C4'-P energy: -64.492 tors. eta vs tors. theta energy: -121.113 Dist. restrs. and SS energy: 31.245 (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: 9 Temperature: 1.350000 Total energy: -1578.679022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.679022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.624771 (E_RNA) where: Base-Base interactions energy: -1123.780 where: short stacking energy: -444.373 Base-Backbone interact. energy: -1.875 local terms energy: -483.969520 where: bonds (distance) C4'-P energy: -112.455 bonds (distance) P-C4' energy: -105.437 flat angles C4'-P-C4' energy: -107.228 flat angles P-C4'-P energy: -54.303 tors. eta vs tors. theta energy: -104.546 Dist. restrs. and SS energy: 30.946 (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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -2309.522471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.522471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.999406 (E_RNA) where: Base-Base interactions energy: -1620.841 where: short stacking energy: -647.779 Base-Backbone interact. energy: -5.134 local terms energy: -731.024561 where: bonds (distance) C4'-P energy: -158.738 bonds (distance) P-C4' energy: -144.561 flat angles C4'-P-C4' energy: -160.121 flat angles P-C4'-P energy: -90.590 tors. eta vs tors. theta energy: -177.014 Dist. restrs. and SS energy: 47.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -2191.299172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.299172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.046928 (E_RNA) where: Base-Base interactions energy: -1522.526 where: short stacking energy: -630.123 Base-Backbone interact. energy: -1.560 local terms energy: -701.960474 where: bonds (distance) C4'-P energy: -141.684 bonds (distance) P-C4' energy: -155.434 flat angles C4'-P-C4' energy: -161.124 flat angles P-C4'-P energy: -92.643 tors. eta vs tors. theta energy: -151.076 Dist. restrs. and SS energy: 34.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -2248.443777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.443777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.727354 (E_RNA) where: Base-Base interactions energy: -1556.167 where: short stacking energy: -650.745 Base-Backbone interact. energy: -4.757 local terms energy: -704.803820 where: bonds (distance) C4'-P energy: -134.009 bonds (distance) P-C4' energy: -134.640 flat angles C4'-P-C4' energy: -163.549 flat angles P-C4'-P energy: -94.197 tors. eta vs tors. theta energy: -178.410 Dist. restrs. and SS energy: 17.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -2111.452862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.452862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.748847 (E_RNA) where: Base-Base interactions energy: -1463.882 where: short stacking energy: -603.932 Base-Backbone interact. energy: -0.496 local terms energy: -666.371285 where: bonds (distance) C4'-P energy: -132.630 bonds (distance) P-C4' energy: -146.488 flat angles C4'-P-C4' energy: -145.505 flat angles P-C4'-P energy: -88.945 tors. eta vs tors. theta energy: -152.804 Dist. restrs. and SS energy: 19.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -2039.520180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.520180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.861759 (E_RNA) where: Base-Base interactions energy: -1419.275 where: short stacking energy: -600.597 Base-Backbone interact. energy: -3.746 local terms energy: -634.841119 where: bonds (distance) C4'-P energy: -136.931 bonds (distance) P-C4' energy: -112.871 flat angles C4'-P-C4' energy: -131.311 flat angles P-C4'-P energy: -96.640 tors. eta vs tors. theta energy: -157.089 Dist. restrs. and SS energy: 18.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1819.823216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.823216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.880961 (E_RNA) where: Base-Base interactions energy: -1285.193 where: short stacking energy: -515.066 Base-Backbone interact. energy: -1.875 local terms energy: -583.813250 where: bonds (distance) C4'-P energy: -134.024 bonds (distance) P-C4' energy: -133.802 flat angles C4'-P-C4' energy: -120.605 flat angles P-C4'-P energy: -74.397 tors. eta vs tors. theta energy: -120.985 Dist. restrs. and SS energy: 51.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1911.664295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.664295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.942675 (E_RNA) where: Base-Base interactions energy: -1334.431 where: short stacking energy: -541.222 Base-Backbone interact. energy: -2.127 local terms energy: -595.385257 where: bonds (distance) C4'-P energy: -113.209 bonds (distance) P-C4' energy: -145.950 flat angles C4'-P-C4' energy: -135.186 flat angles P-C4'-P energy: -57.602 tors. eta vs tors. theta energy: -143.439 Dist. restrs. and SS energy: 20.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1672.032728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.032728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.539521 (E_RNA) where: Base-Base interactions energy: -1173.891 where: short stacking energy: -462.386 Base-Backbone interact. energy: -1.581 local terms energy: -545.067228 where: bonds (distance) C4'-P energy: -133.464 bonds (distance) P-C4' energy: -122.804 flat angles C4'-P-C4' energy: -116.113 flat angles P-C4'-P energy: -66.070 tors. eta vs tors. theta energy: -106.616 Dist. restrs. and SS energy: 48.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1758.782756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.782756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.688721 (E_RNA) where: Base-Base interactions energy: -1208.891 where: short stacking energy: -484.750 Base-Backbone interact. energy: 7.231 local terms energy: -573.029274 where: bonds (distance) C4'-P energy: -129.456 bonds (distance) P-C4' energy: -108.093 flat angles C4'-P-C4' energy: -138.416 flat angles P-C4'-P energy: -70.289 tors. eta vs tors. theta energy: -126.774 Dist. restrs. and SS energy: 15.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1608.973728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.973728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.790731 (E_RNA) where: Base-Base interactions energy: -1130.301 where: short stacking energy: -452.360 Base-Backbone interact. energy: 2.731 local terms energy: -512.221197 where: bonds (distance) C4'-P energy: -111.876 bonds (distance) P-C4' energy: -118.236 flat angles C4'-P-C4' energy: -131.493 flat angles P-C4'-P energy: -53.107 tors. eta vs tors. theta energy: -97.509 Dist. restrs. and SS energy: 30.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -2351.036139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.036139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.312634 (E_RNA) where: Base-Base interactions energy: -1626.038 where: short stacking energy: -670.393 Base-Backbone interact. energy: -0.015 local terms energy: -754.259451 where: bonds (distance) C4'-P energy: -142.408 bonds (distance) P-C4' energy: -155.597 flat angles C4'-P-C4' energy: -152.938 flat angles P-C4'-P energy: -114.497 tors. eta vs tors. theta energy: -188.820 Dist. restrs. and SS energy: 29.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -2342.198545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.198545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.588010 (E_RNA) where: Base-Base interactions energy: -1619.523 where: short stacking energy: -692.955 Base-Backbone interact. energy: -4.977 local terms energy: -736.088737 where: bonds (distance) C4'-P energy: -142.069 bonds (distance) P-C4' energy: -143.206 flat angles C4'-P-C4' energy: -171.247 flat angles P-C4'-P energy: -99.164 tors. eta vs tors. theta energy: -180.403 Dist. restrs. and SS energy: 18.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -2167.585109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.585109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.743659 (E_RNA) where: Base-Base interactions energy: -1540.858 where: short stacking energy: -600.537 Base-Backbone interact. energy: -1.632 local terms energy: -649.253379 where: bonds (distance) C4'-P energy: -142.731 bonds (distance) P-C4' energy: -134.975 flat angles C4'-P-C4' energy: -146.483 flat angles P-C4'-P energy: -80.889 tors. eta vs tors. theta energy: -144.175 Dist. restrs. and SS energy: 24.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -2093.802629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.802629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.893293 (E_RNA) where: Base-Base interactions energy: -1447.113 where: short stacking energy: -614.981 Base-Backbone interact. energy: 2.734 local terms energy: -670.514530 where: bonds (distance) C4'-P energy: -124.055 bonds (distance) P-C4' energy: -127.785 flat angles C4'-P-C4' energy: -159.001 flat angles P-C4'-P energy: -105.222 tors. eta vs tors. theta energy: -154.452 Dist. restrs. and SS energy: 21.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -2031.962566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.962566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.623100 (E_RNA) where: Base-Base interactions energy: -1417.742 where: short stacking energy: -589.253 Base-Backbone interact. energy: 2.559 local terms energy: -636.440740 where: bonds (distance) C4'-P energy: -131.843 bonds (distance) P-C4' energy: -123.832 flat angles C4'-P-C4' energy: -141.223 flat angles P-C4'-P energy: -90.642 tors. eta vs tors. theta energy: -148.901 Dist. restrs. and SS energy: 19.661 (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: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1973.850273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.850273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.026885 (E_RNA) where: Base-Base interactions energy: -1347.163 where: short stacking energy: -582.657 Base-Backbone interact. energy: 4.570 local terms energy: -643.433190 where: bonds (distance) C4'-P energy: -132.295 bonds (distance) P-C4' energy: -109.711 flat angles C4'-P-C4' energy: -155.129 flat angles P-C4'-P energy: -90.716 tors. eta vs tors. theta energy: -155.583 Dist. restrs. and SS energy: 12.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1816.679394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.679394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.990002 (E_RNA) where: Base-Base interactions energy: -1286.227 where: short stacking energy: -510.971 Base-Backbone interact. energy: -0.320 local terms energy: -575.443625 where: bonds (distance) C4'-P energy: -110.418 bonds (distance) P-C4' energy: -116.902 flat angles C4'-P-C4' energy: -139.876 flat angles P-C4'-P energy: -86.517 tors. eta vs tors. theta energy: -121.730 Dist. restrs. and SS energy: 45.311 (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: 11 Temperature: 1.250000 Total energy: -1876.387591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.387591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.920726 (E_RNA) where: Base-Base interactions energy: -1306.972 where: short stacking energy: -540.454 Base-Backbone interact. energy: -1.470 local terms energy: -588.478542 where: bonds (distance) C4'-P energy: -110.028 bonds (distance) P-C4' energy: -113.539 flat angles C4'-P-C4' energy: -145.237 flat angles P-C4'-P energy: -73.691 tors. eta vs tors. theta energy: -145.984 Dist. restrs. and SS energy: 20.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1666.677502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.677502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.163242 (E_RNA) where: Base-Base interactions energy: -1218.157 where: short stacking energy: -481.211 Base-Backbone interact. energy: 4.193 local terms energy: -502.199810 where: bonds (distance) C4'-P energy: -108.619 bonds (distance) P-C4' energy: -116.299 flat angles C4'-P-C4' energy: -121.423 flat angles P-C4'-P energy: -54.187 tors. eta vs tors. theta energy: -101.671 Dist. restrs. and SS energy: 49.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1676.325966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.325966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.465432 (E_RNA) where: Base-Base interactions energy: -1138.233 where: short stacking energy: -461.923 Base-Backbone interact. energy: 2.317 local terms energy: -563.549664 where: bonds (distance) C4'-P energy: -129.161 bonds (distance) P-C4' energy: -124.767 flat angles C4'-P-C4' energy: -113.927 flat angles P-C4'-P energy: -73.854 tors. eta vs tors. theta energy: -121.841 Dist. restrs. and SS energy: 23.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -2382.649196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.649196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.859844 (E_RNA) where: Base-Base interactions energy: -1666.863 where: short stacking energy: -680.413 Base-Backbone interact. energy: -1.282 local terms energy: -742.714255 where: bonds (distance) C4'-P energy: -153.774 bonds (distance) P-C4' energy: -155.238 flat angles C4'-P-C4' energy: -148.145 flat angles P-C4'-P energy: -96.243 tors. eta vs tors. theta energy: -189.314 Dist. restrs. and SS energy: 28.211 (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: 8 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -2364.662084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.662084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.556286 (E_RNA) where: Base-Base interactions energy: -1621.421 where: short stacking energy: -672.189 Base-Backbone interact. energy: -1.765 local terms energy: -754.370655 where: bonds (distance) C4'-P energy: -148.808 bonds (distance) P-C4' energy: -151.566 flat angles C4'-P-C4' energy: -162.643 flat angles P-C4'-P energy: -105.556 tors. eta vs tors. theta energy: -185.798 Dist. restrs. and SS energy: 12.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -2214.659994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.659994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.866573 (E_RNA) where: Base-Base interactions energy: -1551.022 where: short stacking energy: -647.529 Base-Backbone interact. energy: -5.141 local terms energy: -692.702950 where: bonds (distance) C4'-P energy: -136.575 bonds (distance) P-C4' energy: -140.593 flat angles C4'-P-C4' energy: -159.880 flat angles P-C4'-P energy: -91.823 tors. eta vs tors. theta energy: -163.832 Dist. restrs. and SS energy: 34.207 (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: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -2112.015285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.015285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.311843 (E_RNA) where: Base-Base interactions energy: -1468.436 where: short stacking energy: -598.935 Base-Backbone interact. energy: -1.348 local terms energy: -659.527458 where: bonds (distance) C4'-P energy: -132.226 bonds (distance) P-C4' energy: -129.591 flat angles C4'-P-C4' energy: -150.014 flat angles P-C4'-P energy: -84.131 tors. eta vs tors. theta energy: -163.565 Dist. restrs. and SS energy: 17.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -2082.010225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.010225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.449260 (E_RNA) where: Base-Base interactions energy: -1417.953 where: short stacking energy: -588.128 Base-Backbone interact. energy: -0.887 local terms energy: -670.609028 where: bonds (distance) C4'-P energy: -131.480 bonds (distance) P-C4' energy: -128.415 flat angles C4'-P-C4' energy: -162.552 flat angles P-C4'-P energy: -90.167 tors. eta vs tors. theta energy: -157.996 Dist. restrs. and SS energy: 7.439 (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: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1991.331293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.331293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.757618 (E_RNA) where: Base-Base interactions energy: -1386.373 where: short stacking energy: -565.184 Base-Backbone interact. energy: -1.151 local terms energy: -625.234123 where: bonds (distance) C4'-P energy: -118.029 bonds (distance) P-C4' energy: -133.846 flat angles C4'-P-C4' energy: -129.507 flat angles P-C4'-P energy: -84.579 tors. eta vs tors. theta energy: -159.273 Dist. restrs. and SS energy: 21.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1990.573981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.573981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.992468 (E_RNA) where: Base-Base interactions energy: -1373.357 where: short stacking energy: -569.776 Base-Backbone interact. energy: 3.187 local terms energy: -638.822215 where: bonds (distance) C4'-P energy: -131.414 bonds (distance) P-C4' energy: -123.412 flat angles C4'-P-C4' energy: -148.935 flat angles P-C4'-P energy: -80.275 tors. eta vs tors. theta energy: -154.786 Dist. restrs. and SS energy: 18.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -1845.909074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.909074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.659410 (E_RNA) where: Base-Base interactions energy: -1291.413 where: short stacking energy: -507.654 Base-Backbone interact. energy: 0.544 local terms energy: -582.790394 where: bonds (distance) C4'-P energy: -100.992 bonds (distance) P-C4' energy: -128.809 flat angles C4'-P-C4' energy: -147.548 flat angles P-C4'-P energy: -80.277 tors. eta vs tors. theta energy: -125.164 Dist. restrs. and SS energy: 27.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1756.615154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.615154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.517502 (E_RNA) where: Base-Base interactions energy: -1224.234 where: short stacking energy: -473.369 Base-Backbone interact. energy: 3.636 local terms energy: -574.920098 where: bonds (distance) C4'-P energy: -134.121 bonds (distance) P-C4' energy: -125.127 flat angles C4'-P-C4' energy: -121.024 flat angles P-C4'-P energy: -80.851 tors. eta vs tors. theta energy: -113.798 Dist. restrs. and SS energy: 38.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1682.006025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.006025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.863096 (E_RNA) where: Base-Base interactions energy: -1181.913 where: short stacking energy: -470.377 Base-Backbone interact. energy: 3.509 local terms energy: -525.459124 where: bonds (distance) C4'-P energy: -105.797 bonds (distance) P-C4' energy: -102.280 flat angles C4'-P-C4' energy: -130.389 flat angles P-C4'-P energy: -72.011 tors. eta vs tors. theta energy: -114.981 Dist. restrs. and SS energy: 21.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -2421.602384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.602384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.160203 (E_RNA) where: Base-Base interactions energy: -1688.346 where: short stacking energy: -693.569 Base-Backbone interact. energy: -4.487 local terms energy: -764.327568 where: bonds (distance) C4'-P energy: -151.569 bonds (distance) P-C4' energy: -145.304 flat angles C4'-P-C4' energy: -159.381 flat angles P-C4'-P energy: -110.334 tors. eta vs tors. theta energy: -197.740 Dist. restrs. and SS energy: 35.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -2297.905951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.905951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.726458 (E_RNA) where: Base-Base interactions energy: -1607.495 where: short stacking energy: -675.968 Base-Backbone interact. energy: -1.257 local terms energy: -698.974993 where: bonds (distance) C4'-P energy: -159.818 bonds (distance) P-C4' energy: -128.801 flat angles C4'-P-C4' energy: -148.592 flat angles P-C4'-P energy: -87.919 tors. eta vs tors. theta energy: -173.846 Dist. restrs. and SS energy: 9.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -2210.455170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.455170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.862743 (E_RNA) where: Base-Base interactions energy: -1544.289 where: short stacking energy: -647.439 Base-Backbone interact. energy: -2.977 local terms energy: -702.596978 where: bonds (distance) C4'-P energy: -127.466 bonds (distance) P-C4' energy: -140.108 flat angles C4'-P-C4' energy: -153.334 flat angles P-C4'-P energy: -93.209 tors. eta vs tors. theta energy: -188.481 Dist. restrs. and SS energy: 39.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -2147.591594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.591594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.429181 (E_RNA) where: Base-Base interactions energy: -1510.500 where: short stacking energy: -630.188 Base-Backbone interact. energy: 1.839 local terms energy: -650.768776 where: bonds (distance) C4'-P energy: -130.510 bonds (distance) P-C4' energy: -120.871 flat angles C4'-P-C4' energy: -146.150 flat angles P-C4'-P energy: -100.581 tors. eta vs tors. theta energy: -152.656 Dist. restrs. and SS energy: 11.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -2069.309528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.309528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.381567 (E_RNA) where: Base-Base interactions energy: -1415.839 where: short stacking energy: -584.738 Base-Backbone interact. energy: -3.603 local terms energy: -662.939826 where: bonds (distance) C4'-P energy: -137.894 bonds (distance) P-C4' energy: -137.006 flat angles C4'-P-C4' energy: -138.827 flat angles P-C4'-P energy: -103.846 tors. eta vs tors. theta energy: -145.367 Dist. restrs. and SS energy: 13.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -2102.362103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.362103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.880139 (E_RNA) where: Base-Base interactions energy: -1453.453 where: short stacking energy: -580.212 Base-Backbone interact. energy: 0.678 local terms energy: -660.104815 where: bonds (distance) C4'-P energy: -127.509 bonds (distance) P-C4' energy: -135.927 flat angles C4'-P-C4' energy: -138.509 flat angles P-C4'-P energy: -104.689 tors. eta vs tors. theta energy: -153.470 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: 7, replica: 10 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1889.667462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.667462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.912605 (E_RNA) where: Base-Base interactions energy: -1301.637 where: short stacking energy: -528.843 Base-Backbone interact. energy: -3.911 local terms energy: -611.363681 where: bonds (distance) C4'-P energy: -118.893 bonds (distance) P-C4' energy: -125.388 flat angles C4'-P-C4' energy: -148.128 flat angles P-C4'-P energy: -90.519 tors. eta vs tors. theta energy: -128.436 Dist. restrs. and SS energy: 27.245 (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: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1847.426629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.426629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.598528 (E_RNA) where: Base-Base interactions energy: -1259.936 where: short stacking energy: -506.463 Base-Backbone interact. energy: -3.017 local terms energy: -602.645366 where: bonds (distance) C4'-P energy: -119.027 bonds (distance) P-C4' energy: -135.530 flat angles C4'-P-C4' energy: -134.787 flat angles P-C4'-P energy: -86.421 tors. eta vs tors. theta energy: -126.880 Dist. restrs. and SS energy: 18.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1759.871110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.871110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.657776 (E_RNA) where: Base-Base interactions energy: -1226.471 where: short stacking energy: -503.798 Base-Backbone interact. energy: -1.336 local terms energy: -558.851150 where: bonds (distance) C4'-P energy: -117.143 bonds (distance) P-C4' energy: -116.944 flat angles C4'-P-C4' energy: -137.998 flat angles P-C4'-P energy: -61.937 tors. eta vs tors. theta energy: -124.829 Dist. restrs. and SS energy: 26.787 (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: 13 Temperature: 1.350000 Total energy: -1752.690274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.690274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.152960 (E_RNA) where: Base-Base interactions energy: -1245.460 where: short stacking energy: -496.110 Base-Backbone interact. energy: 7.371 local terms energy: -530.063226 where: bonds (distance) C4'-P energy: -108.258 bonds (distance) P-C4' energy: -117.909 flat angles C4'-P-C4' energy: -132.510 flat angles P-C4'-P energy: -60.436 tors. eta vs tors. theta energy: -110.950 Dist. restrs. and SS energy: 15.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -2416.013543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.013543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.287905 (E_RNA) where: Base-Base interactions energy: -1681.572 where: short stacking energy: -686.699 Base-Backbone interact. energy: -1.648 local terms energy: -757.068093 where: bonds (distance) C4'-P energy: -147.407 bonds (distance) P-C4' energy: -150.328 flat angles C4'-P-C4' energy: -163.370 flat angles P-C4'-P energy: -110.793 tors. eta vs tors. theta energy: -185.169 Dist. restrs. and SS energy: 24.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -2362.922887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.922887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.706790 (E_RNA) where: Base-Base interactions energy: -1640.926 where: short stacking energy: -687.350 Base-Backbone interact. energy: -3.178 local terms energy: -727.602592 where: bonds (distance) C4'-P energy: -137.676 bonds (distance) P-C4' energy: -153.413 flat angles C4'-P-C4' energy: -138.265 flat angles P-C4'-P energy: -112.509 tors. eta vs tors. theta energy: -185.739 Dist. restrs. and SS energy: 8.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -2254.730219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.730219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.182226 (E_RNA) where: Base-Base interactions energy: -1544.109 where: short stacking energy: -653.179 Base-Backbone interact. energy: -1.515 local terms energy: -746.558014 where: bonds (distance) C4'-P energy: -143.443 bonds (distance) P-C4' energy: -152.479 flat angles C4'-P-C4' energy: -158.725 flat angles P-C4'-P energy: -100.820 tors. eta vs tors. theta energy: -191.091 Dist. restrs. and SS energy: 37.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -2151.803825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.803825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.084344 (E_RNA) where: Base-Base interactions energy: -1473.921 where: short stacking energy: -612.538 Base-Backbone interact. energy: -1.794 local terms energy: -691.369202 where: bonds (distance) C4'-P energy: -136.309 bonds (distance) P-C4' energy: -154.237 flat angles C4'-P-C4' energy: -140.655 flat angles P-C4'-P energy: -104.124 tors. eta vs tors. theta energy: -156.045 Dist. restrs. and SS energy: 15.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -2215.581878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.581878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.425656 (E_RNA) where: Base-Base interactions energy: -1520.073 where: short stacking energy: -636.999 Base-Backbone interact. energy: 0.726 local terms energy: -698.078821 where: bonds (distance) C4'-P energy: -147.976 bonds (distance) P-C4' energy: -133.032 flat angles C4'-P-C4' energy: -148.508 flat angles P-C4'-P energy: -88.748 tors. eta vs tors. theta energy: -179.815 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -2072.201639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.201639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.482562 (E_RNA) where: Base-Base interactions energy: -1434.698 where: short stacking energy: -596.632 Base-Backbone interact. energy: -2.895 local terms energy: -649.889638 where: bonds (distance) C4'-P energy: -125.005 bonds (distance) P-C4' energy: -136.129 flat angles C4'-P-C4' energy: -145.694 flat angles P-C4'-P energy: -96.024 tors. eta vs tors. theta energy: -147.037 Dist. restrs. and SS energy: 15.281 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1909.219515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.219515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.997173 (E_RNA) where: Base-Base interactions energy: -1320.487 where: short stacking energy: -549.596 Base-Backbone interact. energy: 2.567 local terms energy: -603.077261 where: bonds (distance) C4'-P energy: -88.595 bonds (distance) P-C4' energy: -148.872 flat angles C4'-P-C4' energy: -141.693 flat angles P-C4'-P energy: -89.887 tors. eta vs tors. theta energy: -134.031 Dist. restrs. and SS energy: 11.778 (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: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1892.385997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.385997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.666696 (E_RNA) where: Base-Base interactions energy: -1283.058 where: short stacking energy: -522.011 Base-Backbone interact. energy: -1.913 local terms energy: -633.695753 where: bonds (distance) C4'-P energy: -141.841 bonds (distance) P-C4' energy: -128.827 flat angles C4'-P-C4' energy: -141.896 flat angles P-C4'-P energy: -84.380 tors. eta vs tors. theta energy: -136.752 Dist. restrs. and SS energy: 26.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1831.901356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.901356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.939800 (E_RNA) where: Base-Base interactions energy: -1271.499 where: short stacking energy: -506.169 Base-Backbone interact. energy: -0.610 local terms energy: -566.831127 where: bonds (distance) C4'-P energy: -98.297 bonds (distance) P-C4' energy: -132.588 flat angles C4'-P-C4' energy: -127.763 flat angles P-C4'-P energy: -82.923 tors. eta vs tors. theta energy: -125.260 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1656.308312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.308312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.255067 (E_RNA) where: Base-Base interactions energy: -1161.938 where: short stacking energy: -439.857 Base-Backbone interact. energy: 8.907 local terms energy: -536.223976 where: bonds (distance) C4'-P energy: -127.728 bonds (distance) P-C4' energy: -122.711 flat angles C4'-P-C4' energy: -118.419 flat angles P-C4'-P energy: -69.818 tors. eta vs tors. theta energy: -97.548 Dist. restrs. and SS energy: 32.947 (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: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -2415.854107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.854107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.309060 (E_RNA) where: Base-Base interactions energy: -1678.097 where: short stacking energy: -694.244 Base-Backbone interact. energy: -1.759 local terms energy: -766.453218 where: bonds (distance) C4'-P energy: -144.955 bonds (distance) P-C4' energy: -159.850 flat angles C4'-P-C4' energy: -159.265 flat angles P-C4'-P energy: -122.176 tors. eta vs tors. theta energy: -180.207 Dist. restrs. and SS energy: 30.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -2381.033756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.033756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.750980 (E_RNA) where: Base-Base interactions energy: -1615.080 where: short stacking energy: -688.895 Base-Backbone interact. energy: -4.346 local terms energy: -765.325121 where: bonds (distance) C4'-P energy: -150.421 bonds (distance) P-C4' energy: -151.138 flat angles C4'-P-C4' energy: -159.883 flat angles P-C4'-P energy: -107.963 tors. eta vs tors. theta energy: -195.920 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -2308.973018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.973018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.731878 (E_RNA) where: Base-Base interactions energy: -1596.134 where: short stacking energy: -649.131 Base-Backbone interact. energy: 3.312 local terms energy: -732.909364 where: bonds (distance) C4'-P energy: -148.412 bonds (distance) P-C4' energy: -143.577 flat angles C4'-P-C4' energy: -158.504 flat angles P-C4'-P energy: -95.532 tors. eta vs tors. theta energy: -186.883 Dist. restrs. and SS energy: 16.759 (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: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -2253.683441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.683441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.083355 (E_RNA) where: Base-Base interactions energy: -1555.575 where: short stacking energy: -643.988 Base-Backbone interact. energy: -1.473 local terms energy: -699.035640 where: bonds (distance) C4'-P energy: -128.747 bonds (distance) P-C4' energy: -128.256 flat angles C4'-P-C4' energy: -158.846 flat angles P-C4'-P energy: -99.517 tors. eta vs tors. theta energy: -183.669 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -2082.726952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.726952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.862338 (E_RNA) where: Base-Base interactions energy: -1432.916 where: short stacking energy: -590.371 Base-Backbone interact. energy: 4.523 local terms energy: -664.469276 where: bonds (distance) C4'-P energy: -142.859 bonds (distance) P-C4' energy: -142.608 flat angles C4'-P-C4' energy: -144.885 flat angles P-C4'-P energy: -74.260 tors. eta vs tors. theta energy: -159.858 Dist. restrs. and SS energy: 10.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -2048.844196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.844196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.163704 (E_RNA) where: Base-Base interactions energy: -1429.208 where: short stacking energy: -580.379 Base-Backbone interact. energy: -2.173 local terms energy: -628.783232 where: bonds (distance) C4'-P energy: -118.375 bonds (distance) P-C4' energy: -128.366 flat angles C4'-P-C4' energy: -138.599 flat angles P-C4'-P energy: -89.778 tors. eta vs tors. theta energy: -153.666 Dist. restrs. and SS energy: 11.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1876.035052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.035052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.106469 (E_RNA) where: Base-Base interactions energy: -1328.466 where: short stacking energy: -545.372 Base-Backbone interact. energy: 3.260 local terms energy: -568.900699 where: bonds (distance) C4'-P energy: -111.351 bonds (distance) P-C4' energy: -114.202 flat angles C4'-P-C4' energy: -128.151 flat angles P-C4'-P energy: -78.849 tors. eta vs tors. theta energy: -136.347 Dist. restrs. and SS energy: 18.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1879.292888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.292888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.094771 (E_RNA) where: Base-Base interactions energy: -1290.203 where: short stacking energy: -521.445 Base-Backbone interact. energy: 1.409 local terms energy: -609.300576 where: bonds (distance) C4'-P energy: -113.989 bonds (distance) P-C4' energy: -122.909 flat angles C4'-P-C4' energy: -131.301 flat angles P-C4'-P energy: -100.229 tors. eta vs tors. theta energy: -140.873 Dist. restrs. and SS energy: 18.802 (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: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1854.449746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.449746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.376129 (E_RNA) where: Base-Base interactions energy: -1271.283 where: short stacking energy: -486.922 Base-Backbone interact. energy: 2.547 local terms energy: -591.640131 where: bonds (distance) C4'-P energy: -132.456 bonds (distance) P-C4' energy: -113.891 flat angles C4'-P-C4' energy: -146.771 flat angles P-C4'-P energy: -78.087 tors. eta vs tors. theta energy: -120.435 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: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1687.850858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.850858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.759507 (E_RNA) where: Base-Base interactions energy: -1173.669 where: short stacking energy: -455.527 Base-Backbone interact. energy: -0.594 local terms energy: -531.497400 where: bonds (distance) C4'-P energy: -93.974 bonds (distance) P-C4' energy: -120.839 flat angles C4'-P-C4' energy: -125.494 flat angles P-C4'-P energy: -84.188 tors. eta vs tors. theta energy: -107.002 Dist. restrs. and SS energy: 17.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -2451.930666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.930666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.894696 (E_RNA) where: Base-Base interactions energy: -1724.720 where: short stacking energy: -684.093 Base-Backbone interact. energy: -4.406 local terms energy: -747.768076 where: bonds (distance) C4'-P energy: -149.339 bonds (distance) P-C4' energy: -140.920 flat angles C4'-P-C4' energy: -159.823 flat angles P-C4'-P energy: -124.581 tors. eta vs tors. theta energy: -173.105 Dist. restrs. and SS energy: 24.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -2408.458152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.458152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.548245 (E_RNA) where: Base-Base interactions energy: -1653.423 where: short stacking energy: -679.713 Base-Backbone interact. energy: 3.332 local terms energy: -760.457083 where: bonds (distance) C4'-P energy: -137.613 bonds (distance) P-C4' energy: -149.995 flat angles C4'-P-C4' energy: -168.144 flat angles P-C4'-P energy: -112.713 tors. eta vs tors. theta energy: -191.992 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -2313.516027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.516027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.877711 (E_RNA) where: Base-Base interactions energy: -1593.802 where: short stacking energy: -649.465 Base-Backbone interact. energy: -4.628 local terms energy: -731.447574 where: bonds (distance) C4'-P energy: -150.359 bonds (distance) P-C4' energy: -148.939 flat angles C4'-P-C4' energy: -160.987 flat angles P-C4'-P energy: -95.576 tors. eta vs tors. theta energy: -175.587 Dist. restrs. and SS energy: 16.362 (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: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -2250.309205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.309205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.873139 (E_RNA) where: Base-Base interactions energy: -1552.949 where: short stacking energy: -645.110 Base-Backbone interact. energy: -2.233 local terms energy: -697.691127 where: bonds (distance) C4'-P energy: -124.581 bonds (distance) P-C4' energy: -130.556 flat angles C4'-P-C4' energy: -151.175 flat angles P-C4'-P energy: -113.831 tors. eta vs tors. theta energy: -177.548 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -2150.191773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.191773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.041055 (E_RNA) where: Base-Base interactions energy: -1479.399 where: short stacking energy: -617.039 Base-Backbone interact. energy: -3.862 local terms energy: -674.780490 where: bonds (distance) C4'-P energy: -132.195 bonds (distance) P-C4' energy: -126.366 flat angles C4'-P-C4' energy: -146.147 flat angles P-C4'-P energy: -99.086 tors. eta vs tors. theta energy: -170.987 Dist. restrs. and SS energy: 7.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -2026.688547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.688547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.709156 (E_RNA) where: Base-Base interactions energy: -1410.729 where: short stacking energy: -571.361 Base-Backbone interact. energy: -4.361 local terms energy: -628.618677 where: bonds (distance) C4'-P energy: -122.335 bonds (distance) P-C4' energy: -129.785 flat angles C4'-P-C4' energy: -138.926 flat angles P-C4'-P energy: -80.250 tors. eta vs tors. theta energy: -157.323 Dist. restrs. and SS energy: 17.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1973.025153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.025153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.226270 (E_RNA) where: Base-Base interactions energy: -1359.077 where: short stacking energy: -561.533 Base-Backbone interact. energy: -1.617 local terms energy: -631.531997 where: bonds (distance) C4'-P energy: -112.566 bonds (distance) P-C4' energy: -146.173 flat angles C4'-P-C4' energy: -127.676 flat angles P-C4'-P energy: -87.996 tors. eta vs tors. theta energy: -157.122 Dist. restrs. and SS energy: 19.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1919.374653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.374653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.802335 (E_RNA) where: Base-Base interactions energy: -1332.629 where: short stacking energy: -538.319 Base-Backbone interact. energy: -2.835 local terms energy: -596.338510 where: bonds (distance) C4'-P energy: -110.537 bonds (distance) P-C4' energy: -122.743 flat angles C4'-P-C4' energy: -140.118 flat angles P-C4'-P energy: -82.779 tors. eta vs tors. theta energy: -140.161 Dist. restrs. and SS energy: 12.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1857.556102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.556102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.435437 (E_RNA) where: Base-Base interactions energy: -1306.424 where: short stacking energy: -546.704 Base-Backbone interact. energy: 0.678 local terms energy: -561.690120 where: bonds (distance) C4'-P energy: -103.961 bonds (distance) P-C4' energy: -101.572 flat angles C4'-P-C4' energy: -144.486 flat angles P-C4'-P energy: -75.696 tors. eta vs tors. theta energy: -135.975 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1682.490097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.490097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.319339 (E_RNA) where: Base-Base interactions energy: -1178.397 where: short stacking energy: -468.134 Base-Backbone interact. energy: 7.192 local terms energy: -534.113653 where: bonds (distance) C4'-P energy: -104.806 bonds (distance) P-C4' energy: -122.738 flat angles C4'-P-C4' energy: -118.141 flat angles P-C4'-P energy: -74.668 tors. eta vs tors. theta energy: -113.761 Dist. restrs. and SS energy: 22.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -2446.962593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.962593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.731642 (E_RNA) where: Base-Base interactions energy: -1703.920 where: short stacking energy: -701.262 Base-Backbone interact. energy: 0.840 local terms energy: -772.652179 where: bonds (distance) C4'-P energy: -151.139 bonds (distance) P-C4' energy: -155.904 flat angles C4'-P-C4' energy: -160.738 flat angles P-C4'-P energy: -118.750 tors. eta vs tors. theta energy: -186.121 Dist. restrs. and SS energy: 28.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -2411.136389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.136389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.646102 (E_RNA) where: Base-Base interactions energy: -1653.161 where: short stacking energy: -695.939 Base-Backbone interact. energy: 4.926 local terms energy: -767.410990 where: bonds (distance) C4'-P energy: -140.754 bonds (distance) P-C4' energy: -158.186 flat angles C4'-P-C4' energy: -175.848 flat angles P-C4'-P energy: -103.626 tors. eta vs tors. theta energy: -188.997 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -2302.859292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.859292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.821581 (E_RNA) where: Base-Base interactions energy: -1602.091 where: short stacking energy: -663.734 Base-Backbone interact. energy: -2.635 local terms energy: -719.095672 where: bonds (distance) C4'-P energy: -128.234 bonds (distance) P-C4' energy: -137.655 flat angles C4'-P-C4' energy: -169.833 flat angles P-C4'-P energy: -101.560 tors. eta vs tors. theta energy: -181.814 Dist. restrs. and SS energy: 20.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -2289.113355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.113355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.688197 (E_RNA) where: Base-Base interactions energy: -1590.025 where: short stacking energy: -661.796 Base-Backbone interact. energy: -2.533 local terms energy: -698.130289 where: bonds (distance) C4'-P energy: -122.638 bonds (distance) P-C4' energy: -137.879 flat angles C4'-P-C4' energy: -165.136 flat angles P-C4'-P energy: -99.309 tors. eta vs tors. theta energy: -173.168 Dist. restrs. and SS energy: 1.575 (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: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -2184.934690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.934690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.805126 (E_RNA) where: Base-Base interactions energy: -1487.571 where: short stacking energy: -646.772 Base-Backbone interact. energy: -0.306 local terms energy: -706.928656 where: bonds (distance) C4'-P energy: -136.264 bonds (distance) P-C4' energy: -128.626 flat angles C4'-P-C4' energy: -160.235 flat angles P-C4'-P energy: -103.542 tors. eta vs tors. theta energy: -178.262 Dist. restrs. and SS energy: 9.870 (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: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -2074.169018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.169018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.346154 (E_RNA) where: Base-Base interactions energy: -1412.478 where: short stacking energy: -582.366 Base-Backbone interact. energy: -2.354 local terms energy: -676.514843 where: bonds (distance) C4'-P energy: -140.813 bonds (distance) P-C4' energy: -135.568 flat angles C4'-P-C4' energy: -152.635 flat angles P-C4'-P energy: -92.504 tors. eta vs tors. theta energy: -154.994 Dist. restrs. and SS energy: 17.177 (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: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1980.845337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.845337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.777695 (E_RNA) where: Base-Base interactions energy: -1332.779 where: short stacking energy: -553.073 Base-Backbone interact. energy: -1.611 local terms energy: -658.388083 where: bonds (distance) C4'-P energy: -140.792 bonds (distance) P-C4' energy: -122.210 flat angles C4'-P-C4' energy: -139.688 flat angles P-C4'-P energy: -97.964 tors. eta vs tors. theta energy: -157.735 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1930.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.008889 (E_RNA) where: Base-Base interactions energy: -1327.070 where: short stacking energy: -526.667 Base-Backbone interact. energy: -3.057 local terms energy: -612.882353 where: bonds (distance) C4'-P energy: -122.184 bonds (distance) P-C4' energy: -109.103 flat angles C4'-P-C4' energy: -143.092 flat angles P-C4'-P energy: -93.965 tors. eta vs tors. theta energy: -144.538 Dist. restrs. and SS energy: 13.005 (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: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1833.075699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.075699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.533536 (E_RNA) where: Base-Base interactions energy: -1276.648 where: short stacking energy: -520.195 Base-Backbone interact. energy: -2.430 local terms energy: -570.455302 where: bonds (distance) C4'-P energy: -125.078 bonds (distance) P-C4' energy: -98.868 flat angles C4'-P-C4' energy: -136.896 flat angles P-C4'-P energy: -77.919 tors. eta vs tors. theta energy: -131.695 Dist. restrs. and SS energy: 16.458 (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: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1727.682533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.682533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.670402 (E_RNA) where: Base-Base interactions energy: -1214.578 where: short stacking energy: -505.648 Base-Backbone interact. energy: 2.609 local terms energy: -544.701248 where: bonds (distance) C4'-P energy: -108.364 bonds (distance) P-C4' energy: -133.093 flat angles C4'-P-C4' energy: -119.485 flat angles P-C4'-P energy: -77.664 tors. eta vs tors. theta energy: -106.095 Dist. restrs. and SS energy: 28.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -2495.332617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.332617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.086301 (E_RNA) where: Base-Base interactions energy: -1746.941 where: short stacking energy: -713.647 Base-Backbone interact. energy: -1.064 local terms energy: -771.081713 where: bonds (distance) C4'-P energy: -133.438 bonds (distance) P-C4' energy: -159.731 flat angles C4'-P-C4' energy: -178.355 flat angles P-C4'-P energy: -117.581 tors. eta vs tors. theta energy: -181.978 Dist. restrs. and SS energy: 23.754 (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: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -2434.971937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.971937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.946187 (E_RNA) where: Base-Base interactions energy: -1708.863 where: short stacking energy: -697.045 Base-Backbone interact. energy: -2.300 local terms energy: -725.783538 where: bonds (distance) C4'-P energy: -129.937 bonds (distance) P-C4' energy: -136.991 flat angles C4'-P-C4' energy: -166.322 flat angles P-C4'-P energy: -103.036 tors. eta vs tors. theta energy: -189.497 Dist. restrs. and SS energy: 1.974 (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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -2318.958018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.958018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.661428 (E_RNA) where: Base-Base interactions energy: -1570.041 where: short stacking energy: -666.346 Base-Backbone interact. energy: -2.395 local terms energy: -765.224940 where: bonds (distance) C4'-P energy: -155.628 bonds (distance) P-C4' energy: -148.538 flat angles C4'-P-C4' energy: -171.210 flat angles P-C4'-P energy: -114.219 tors. eta vs tors. theta energy: -175.629 Dist. restrs. and SS energy: 18.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -2319.188066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.188066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.464040 (E_RNA) where: Base-Base interactions energy: -1620.901 where: short stacking energy: -679.420 Base-Backbone interact. energy: -1.525 local terms energy: -699.038033 where: bonds (distance) C4'-P energy: -137.469 bonds (distance) P-C4' energy: -118.153 flat angles C4'-P-C4' energy: -161.857 flat angles P-C4'-P energy: -90.386 tors. eta vs tors. theta energy: -191.173 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: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -2203.095264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.095264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.196295 (E_RNA) where: Base-Base interactions energy: -1524.890 where: short stacking energy: -619.448 Base-Backbone interact. energy: 2.513 local terms energy: -688.819798 where: bonds (distance) C4'-P energy: -143.473 bonds (distance) P-C4' energy: -139.046 flat angles C4'-P-C4' energy: -150.694 flat angles P-C4'-P energy: -99.211 tors. eta vs tors. theta energy: -156.396 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -2075.146985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.146985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.271682 (E_RNA) where: Base-Base interactions energy: -1446.965 where: short stacking energy: -610.624 Base-Backbone interact. energy: 1.743 local terms energy: -640.050404 where: bonds (distance) C4'-P energy: -135.490 bonds (distance) P-C4' energy: -126.058 flat angles C4'-P-C4' energy: -118.951 flat angles P-C4'-P energy: -100.220 tors. eta vs tors. theta energy: -159.332 Dist. restrs. and SS energy: 10.125 (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: 7 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -2017.773019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.773019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.649067 (E_RNA) where: Base-Base interactions energy: -1395.396 where: short stacking energy: -588.716 Base-Backbone interact. energy: 1.112 local terms energy: -628.364492 where: bonds (distance) C4'-P energy: -102.398 bonds (distance) P-C4' energy: -142.707 flat angles C4'-P-C4' energy: -143.830 flat angles P-C4'-P energy: -82.061 tors. eta vs tors. theta energy: -157.369 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: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1831.327522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.327522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.997881 (E_RNA) where: Base-Base interactions energy: -1249.330 where: short stacking energy: -505.029 Base-Backbone interact. energy: 1.633 local terms energy: -601.300895 where: bonds (distance) C4'-P energy: -128.971 bonds (distance) P-C4' energy: -134.703 flat angles C4'-P-C4' energy: -138.960 flat angles P-C4'-P energy: -77.009 tors. eta vs tors. theta energy: -121.658 Dist. restrs. and SS energy: 17.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -1790.103407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.103407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.887646 (E_RNA) where: Base-Base interactions energy: -1243.752 where: short stacking energy: -513.091 Base-Backbone interact. energy: -1.093 local terms energy: -561.042360 where: bonds (distance) C4'-P energy: -119.478 bonds (distance) P-C4' energy: -127.539 flat angles C4'-P-C4' energy: -124.588 flat angles P-C4'-P energy: -66.343 tors. eta vs tors. theta energy: -123.094 Dist. restrs. and SS energy: 15.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1738.871904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.871904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.983993 (E_RNA) where: Base-Base interactions energy: -1246.593 where: short stacking energy: -498.932 Base-Backbone interact. energy: -0.772 local terms energy: -506.618298 where: bonds (distance) C4'-P energy: -97.013 bonds (distance) P-C4' energy: -124.245 flat angles C4'-P-C4' energy: -108.303 flat angles P-C4'-P energy: -61.539 tors. eta vs tors. theta energy: -115.518 Dist. restrs. and SS energy: 15.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -2504.126584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.126584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.183396 (E_RNA) where: Base-Base interactions energy: -1754.644 where: short stacking energy: -711.532 Base-Backbone interact. energy: 2.119 local terms energy: -773.658058 where: bonds (distance) C4'-P energy: -141.776 bonds (distance) P-C4' energy: -157.320 flat angles C4'-P-C4' energy: -167.894 flat angles P-C4'-P energy: -119.261 tors. eta vs tors. theta energy: -187.407 Dist. restrs. and SS energy: 22.057 (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: 8 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -2434.540138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.540138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.232684 (E_RNA) where: Base-Base interactions energy: -1690.876 where: short stacking energy: -705.182 Base-Backbone interact. energy: -0.356 local terms energy: -745.000625 where: bonds (distance) C4'-P energy: -151.930 bonds (distance) P-C4' energy: -143.206 flat angles C4'-P-C4' energy: -157.011 flat angles P-C4'-P energy: -103.798 tors. eta vs tors. theta energy: -189.056 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: 3, replica: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -2388.776795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.776795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.155007 (E_RNA) where: Base-Base interactions energy: -1641.887 where: short stacking energy: -701.181 Base-Backbone interact. energy: -3.907 local terms energy: -758.360991 where: bonds (distance) C4'-P energy: -142.539 bonds (distance) P-C4' energy: -141.016 flat angles C4'-P-C4' energy: -166.045 flat angles P-C4'-P energy: -106.002 tors. eta vs tors. theta energy: -202.759 Dist. restrs. and SS energy: 15.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -2295.449815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.449815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.817606 (E_RNA) where: Base-Base interactions energy: -1608.251 where: short stacking energy: -692.826 Base-Backbone interact. energy: -2.965 local terms energy: -685.601648 where: bonds (distance) C4'-P energy: -118.244 bonds (distance) P-C4' energy: -132.709 flat angles C4'-P-C4' energy: -143.325 flat angles P-C4'-P energy: -114.105 tors. eta vs tors. theta energy: -177.218 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -2182.519217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.519217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.666110 (E_RNA) where: Base-Base interactions energy: -1508.922 where: short stacking energy: -646.313 Base-Backbone interact. energy: -3.610 local terms energy: -678.134499 where: bonds (distance) C4'-P energy: -140.393 bonds (distance) P-C4' energy: -141.276 flat angles C4'-P-C4' energy: -137.989 flat angles P-C4'-P energy: -89.403 tors. eta vs tors. theta energy: -169.075 Dist. restrs. and SS energy: 8.147 (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: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -2109.620351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.620351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.182491 (E_RNA) where: Base-Base interactions energy: -1454.711 where: short stacking energy: -617.018 Base-Backbone interact. energy: -0.431 local terms energy: -666.040069 where: bonds (distance) C4'-P energy: -134.815 bonds (distance) P-C4' energy: -117.114 flat angles C4'-P-C4' energy: -148.506 flat angles P-C4'-P energy: -101.862 tors. eta vs tors. theta energy: -163.743 Dist. restrs. and SS energy: 11.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -2011.388810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.388810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.514386 (E_RNA) where: Base-Base interactions energy: -1381.424 where: short stacking energy: -559.977 Base-Backbone interact. energy: -0.412 local terms energy: -636.678303 where: bonds (distance) C4'-P energy: -125.503 bonds (distance) P-C4' energy: -123.798 flat angles C4'-P-C4' energy: -145.629 flat angles P-C4'-P energy: -93.774 tors. eta vs tors. theta energy: -147.974 Dist. restrs. and SS energy: 7.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1908.665706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.665706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.347008 (E_RNA) where: Base-Base interactions energy: -1325.294 where: short stacking energy: -543.691 Base-Backbone interact. energy: -1.099 local terms energy: -595.953643 where: bonds (distance) C4'-P energy: -124.113 bonds (distance) P-C4' energy: -128.771 flat angles C4'-P-C4' energy: -129.853 flat angles P-C4'-P energy: -73.742 tors. eta vs tors. theta energy: -139.474 Dist. restrs. and SS energy: 13.681 (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: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1787.195532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.195532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.346370 (E_RNA) where: Base-Base interactions energy: -1277.416 where: short stacking energy: -507.012 Base-Backbone interact. energy: -5.365 local terms energy: -513.565646 where: bonds (distance) C4'-P energy: -90.970 bonds (distance) P-C4' energy: -102.763 flat angles C4'-P-C4' energy: -123.641 flat angles P-C4'-P energy: -73.327 tors. eta vs tors. theta energy: -122.865 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1773.435522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.435522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.856171 (E_RNA) where: Base-Base interactions energy: -1222.356 where: short stacking energy: -505.542 Base-Backbone interact. energy: 3.029 local terms energy: -568.529267 where: bonds (distance) C4'-P energy: -101.704 bonds (distance) P-C4' energy: -124.239 flat angles C4'-P-C4' energy: -130.369 flat angles P-C4'-P energy: -76.378 tors. eta vs tors. theta energy: -135.839 Dist. restrs. and SS energy: 14.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -2511.895275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.895275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.029330 (E_RNA) where: Base-Base interactions energy: -1734.637 where: short stacking energy: -728.609 Base-Backbone interact. energy: -1.714 local terms energy: -779.678169 where: bonds (distance) C4'-P energy: -137.165 bonds (distance) P-C4' energy: -153.959 flat angles C4'-P-C4' energy: -175.937 flat angles P-C4'-P energy: -118.823 tors. eta vs tors. theta energy: -193.793 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: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -2407.488245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.488245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.447982 (E_RNA) where: Base-Base interactions energy: -1671.864 where: short stacking energy: -693.151 Base-Backbone interact. energy: -2.486 local terms energy: -755.098078 where: bonds (distance) C4'-P energy: -133.927 bonds (distance) P-C4' energy: -154.910 flat angles C4'-P-C4' energy: -174.922 flat angles P-C4'-P energy: -100.139 tors. eta vs tors. theta energy: -191.201 Dist. restrs. and SS energy: 21.960 (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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -2384.809058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.809058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.709211 (E_RNA) where: Base-Base interactions energy: -1646.986 where: short stacking energy: -686.624 Base-Backbone interact. energy: -1.333 local terms energy: -747.390118 where: bonds (distance) C4'-P energy: -130.451 bonds (distance) P-C4' energy: -157.715 flat angles C4'-P-C4' energy: -154.346 flat angles P-C4'-P energy: -97.937 tors. eta vs tors. theta energy: -206.941 Dist. restrs. and SS energy: 10.900 (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: 20 Temperature: 1.050000 Total energy: -2329.881030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.881030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.685966 (E_RNA) where: Base-Base interactions energy: -1581.201 where: short stacking energy: -673.643 Base-Backbone interact. energy: 2.103 local terms energy: -753.588353 where: bonds (distance) C4'-P energy: -147.478 bonds (distance) P-C4' energy: -156.882 flat angles C4'-P-C4' energy: -155.395 flat angles P-C4'-P energy: -108.922 tors. eta vs tors. theta energy: -184.912 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -2136.940192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.940192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.581597 (E_RNA) where: Base-Base interactions energy: -1463.707 where: short stacking energy: -600.201 Base-Backbone interact. energy: -2.305 local terms energy: -681.570399 where: bonds (distance) C4'-P energy: -141.851 bonds (distance) P-C4' energy: -130.703 flat angles C4'-P-C4' energy: -148.532 flat angles P-C4'-P energy: -94.486 tors. eta vs tors. theta energy: -165.998 Dist. restrs. and SS energy: 10.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -2130.269709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.269709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.546661 (E_RNA) where: Base-Base interactions energy: -1463.125 where: short stacking energy: -617.835 Base-Backbone interact. energy: -1.700 local terms energy: -676.721542 where: bonds (distance) C4'-P energy: -139.053 bonds (distance) P-C4' energy: -137.008 flat angles C4'-P-C4' energy: -138.626 flat angles P-C4'-P energy: -97.553 tors. eta vs tors. theta energy: -164.480 Dist. restrs. and SS energy: 11.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -2047.033870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.033870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.217983 (E_RNA) where: Base-Base interactions energy: -1403.829 where: short stacking energy: -563.528 Base-Backbone interact. energy: -2.045 local terms energy: -646.343909 where: bonds (distance) C4'-P energy: -118.441 bonds (distance) P-C4' energy: -133.926 flat angles C4'-P-C4' energy: -145.025 flat angles P-C4'-P energy: -87.164 tors. eta vs tors. theta energy: -161.787 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1850.798835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.798835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.884961 (E_RNA) where: Base-Base interactions energy: -1299.203 where: short stacking energy: -546.927 Base-Backbone interact. energy: -1.580 local terms energy: -563.102231 where: bonds (distance) C4'-P energy: -127.709 bonds (distance) P-C4' energy: -118.043 flat angles C4'-P-C4' energy: -117.093 flat angles P-C4'-P energy: -64.071 tors. eta vs tors. theta energy: -136.186 Dist. restrs. and SS energy: 13.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1822.938361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.938361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.085616 (E_RNA) where: Base-Base interactions energy: -1289.066 where: short stacking energy: -525.325 Base-Backbone interact. energy: 3.249 local terms energy: -547.267725 where: bonds (distance) C4'-P energy: -118.336 bonds (distance) P-C4' energy: -106.856 flat angles C4'-P-C4' energy: -124.326 flat angles P-C4'-P energy: -81.242 tors. eta vs tors. theta energy: -116.508 Dist. restrs. and SS energy: 10.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1775.321732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.321732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.846880 (E_RNA) where: Base-Base interactions energy: -1232.554 where: short stacking energy: -525.776 Base-Backbone interact. energy: 4.195 local terms energy: -566.487975 where: bonds (distance) C4'-P energy: -113.361 bonds (distance) P-C4' energy: -120.633 flat angles C4'-P-C4' energy: -138.189 flat angles P-C4'-P energy: -65.860 tors. eta vs tors. theta energy: -128.444 Dist. restrs. and SS energy: 19.525 (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: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2484.861828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.861828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.402559 (E_RNA) where: Base-Base interactions energy: -1709.211 where: short stacking energy: -727.370 Base-Backbone interact. energy: -1.804 local terms energy: -776.387427 where: bonds (distance) C4'-P energy: -146.197 bonds (distance) P-C4' energy: -159.871 flat angles C4'-P-C4' energy: -164.555 flat angles P-C4'-P energy: -106.754 tors. eta vs tors. theta energy: -199.010 Dist. restrs. and SS energy: 2.541 (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: 21 Temperature: 0.950000 Total energy: -2400.369378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.369378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.986243 (E_RNA) where: Base-Base interactions energy: -1680.505 where: short stacking energy: -699.263 Base-Backbone interact. energy: -2.972 local terms energy: -737.508771 where: bonds (distance) C4'-P energy: -149.291 bonds (distance) P-C4' energy: -142.227 flat angles C4'-P-C4' energy: -153.411 flat angles P-C4'-P energy: -100.378 tors. eta vs tors. theta energy: -192.201 Dist. restrs. and SS energy: 20.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -2409.135217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.135217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.858219 (E_RNA) where: Base-Base interactions energy: -1655.166 where: short stacking energy: -704.363 Base-Backbone interact. energy: 0.621 local terms energy: -765.313322 where: bonds (distance) C4'-P energy: -126.188 bonds (distance) P-C4' energy: -150.590 flat angles C4'-P-C4' energy: -163.608 flat angles P-C4'-P energy: -114.257 tors. eta vs tors. theta energy: -210.670 Dist. restrs. and SS energy: 10.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -2332.833384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.833384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.162098 (E_RNA) where: Base-Base interactions energy: -1615.687 where: short stacking energy: -672.601 Base-Backbone interact. energy: -3.106 local terms energy: -716.368303 where: bonds (distance) C4'-P energy: -139.538 bonds (distance) P-C4' energy: -146.921 flat angles C4'-P-C4' energy: -145.050 flat angles P-C4'-P energy: -100.302 tors. eta vs tors. theta energy: -184.558 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -2210.081624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.081624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.973229 (E_RNA) where: Base-Base interactions energy: -1543.904 where: short stacking energy: -639.610 Base-Backbone interact. energy: -3.866 local terms energy: -673.204041 where: bonds (distance) C4'-P energy: -128.907 bonds (distance) P-C4' energy: -145.110 flat angles C4'-P-C4' energy: -143.848 flat angles P-C4'-P energy: -91.743 tors. eta vs tors. theta energy: -163.597 Dist. restrs. and SS energy: 10.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -2109.214762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.214762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.782592 (E_RNA) where: Base-Base interactions energy: -1450.572 where: short stacking energy: -609.482 Base-Backbone interact. energy: -2.074 local terms energy: -660.136559 where: bonds (distance) C4'-P energy: -127.716 bonds (distance) P-C4' energy: -127.366 flat angles C4'-P-C4' energy: -141.512 flat angles P-C4'-P energy: -97.110 tors. eta vs tors. theta energy: -166.433 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: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -2052.287542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.287542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.222561 (E_RNA) where: Base-Base interactions energy: -1417.998 where: short stacking energy: -605.467 Base-Backbone interact. energy: 0.204 local terms energy: -643.428886 where: bonds (distance) C4'-P energy: -137.996 bonds (distance) P-C4' energy: -110.412 flat angles C4'-P-C4' energy: -141.874 flat angles P-C4'-P energy: -94.126 tors. eta vs tors. theta energy: -159.020 Dist. restrs. and SS energy: 8.935 (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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1927.301891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.301891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.492098 (E_RNA) where: Base-Base interactions energy: -1321.876 where: short stacking energy: -522.552 Base-Backbone interact. energy: -2.888 local terms energy: -609.728247 where: bonds (distance) C4'-P energy: -127.323 bonds (distance) P-C4' energy: -146.019 flat angles C4'-P-C4' energy: -119.297 flat angles P-C4'-P energy: -90.504 tors. eta vs tors. theta energy: -126.585 Dist. restrs. and SS energy: 7.190 (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: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1815.364047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.364047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.778919 (E_RNA) where: Base-Base interactions energy: -1248.410 where: short stacking energy: -505.599 Base-Backbone interact. energy: -1.887 local terms energy: -580.482579 where: bonds (distance) C4'-P energy: -116.998 bonds (distance) P-C4' energy: -131.009 flat angles C4'-P-C4' energy: -117.795 flat angles P-C4'-P energy: -78.216 tors. eta vs tors. theta energy: -136.465 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1791.631847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.631847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.203714 (E_RNA) where: Base-Base interactions energy: -1278.319 where: short stacking energy: -522.874 Base-Backbone interact. energy: 3.646 local terms energy: -535.531566 where: bonds (distance) C4'-P energy: -134.791 bonds (distance) P-C4' energy: -99.925 flat angles C4'-P-C4' energy: -127.237 flat angles P-C4'-P energy: -50.467 tors. eta vs tors. theta energy: -123.111 Dist. restrs. and SS energy: 18.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -2521.939023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.939023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.341037 (E_RNA) where: Base-Base interactions energy: -1731.958 where: short stacking energy: -724.692 Base-Backbone interact. energy: -5.163 local terms energy: -786.220215 where: bonds (distance) C4'-P energy: -144.220 bonds (distance) P-C4' energy: -149.893 flat angles C4'-P-C4' energy: -167.366 flat angles P-C4'-P energy: -119.861 tors. eta vs tors. theta energy: -204.879 Dist. restrs. and SS energy: 1.402 (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: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -2398.736489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.736489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.020738 (E_RNA) where: Base-Base interactions energy: -1661.233 where: short stacking energy: -686.574 Base-Backbone interact. energy: -3.649 local terms energy: -757.138062 where: bonds (distance) C4'-P energy: -147.036 bonds (distance) P-C4' energy: -140.775 flat angles C4'-P-C4' energy: -164.461 flat angles P-C4'-P energy: -107.043 tors. eta vs tors. theta energy: -197.824 Dist. restrs. and SS energy: 23.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -2402.610952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.610952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.700609 (E_RNA) where: Base-Base interactions energy: -1668.369 where: short stacking energy: -676.003 Base-Backbone interact. energy: -1.541 local terms energy: -734.790346 where: bonds (distance) C4'-P energy: -130.171 bonds (distance) P-C4' energy: -143.737 flat angles C4'-P-C4' energy: -160.776 flat angles P-C4'-P energy: -110.038 tors. eta vs tors. theta energy: -190.068 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -2280.737512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.737512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.674075 (E_RNA) where: Base-Base interactions energy: -1588.127 where: short stacking energy: -684.898 Base-Backbone interact. energy: 1.477 local terms energy: -704.024429 where: bonds (distance) C4'-P energy: -128.686 bonds (distance) P-C4' energy: -127.862 flat angles C4'-P-C4' energy: -162.265 flat angles P-C4'-P energy: -96.649 tors. eta vs tors. theta energy: -188.563 Dist. restrs. and SS energy: 9.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -2199.072632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.072632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.551790 (E_RNA) where: Base-Base interactions energy: -1496.272 where: short stacking energy: -626.704 Base-Backbone interact. energy: -2.019 local terms energy: -705.261308 where: bonds (distance) C4'-P energy: -122.374 bonds (distance) P-C4' energy: -152.313 flat angles C4'-P-C4' energy: -157.066 flat angles P-C4'-P energy: -95.323 tors. eta vs tors. theta energy: -178.185 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: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -2147.071073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.071073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.770763 (E_RNA) where: Base-Base interactions energy: -1489.178 where: short stacking energy: -608.386 Base-Backbone interact. energy: 0.675 local terms energy: -668.267398 where: bonds (distance) C4'-P energy: -122.664 bonds (distance) P-C4' energy: -139.201 flat angles C4'-P-C4' energy: -144.978 flat angles P-C4'-P energy: -107.591 tors. eta vs tors. theta energy: -153.834 Dist. restrs. and SS energy: 9.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -2085.499165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.499165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.226144 (E_RNA) where: Base-Base interactions energy: -1416.335 where: short stacking energy: -595.499 Base-Backbone interact. energy: -1.867 local terms energy: -674.024175 where: bonds (distance) C4'-P energy: -144.224 bonds (distance) P-C4' energy: -112.127 flat angles C4'-P-C4' energy: -142.277 flat angles P-C4'-P energy: -110.747 tors. eta vs tors. theta energy: -164.648 Dist. restrs. and SS energy: 6.727 (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: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1923.249562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.249562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.736613 (E_RNA) where: Base-Base interactions energy: -1326.198 where: short stacking energy: -549.937 Base-Backbone interact. energy: -1.452 local terms energy: -607.086009 where: bonds (distance) C4'-P energy: -119.404 bonds (distance) P-C4' energy: -115.497 flat angles C4'-P-C4' energy: -131.334 flat angles P-C4'-P energy: -94.381 tors. eta vs tors. theta energy: -146.470 Dist. restrs. and SS energy: 11.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -1876.335068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.335068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.983329 (E_RNA) where: Base-Base interactions energy: -1300.209 where: short stacking energy: -528.074 Base-Backbone interact. energy: -3.782 local terms energy: -576.991915 where: bonds (distance) C4'-P energy: -117.725 bonds (distance) P-C4' energy: -117.720 flat angles C4'-P-C4' energy: -137.454 flat angles P-C4'-P energy: -67.863 tors. eta vs tors. theta energy: -136.230 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1795.235215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.235215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.836236 (E_RNA) where: Base-Base interactions energy: -1245.733 where: short stacking energy: -520.336 Base-Backbone interact. energy: 1.254 local terms energy: -558.357730 where: bonds (distance) C4'-P energy: -121.261 bonds (distance) P-C4' energy: -104.322 flat angles C4'-P-C4' energy: -130.151 flat angles P-C4'-P energy: -76.631 tors. eta vs tors. theta energy: -125.992 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2535.518324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.518324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.199554 (E_RNA) where: Base-Base interactions energy: -1760.153 where: short stacking energy: -742.796 Base-Backbone interact. energy: -5.506 local terms energy: -776.540993 where: bonds (distance) C4'-P energy: -153.042 bonds (distance) P-C4' energy: -154.211 flat angles C4'-P-C4' energy: -171.162 flat angles P-C4'-P energy: -103.383 tors. eta vs tors. theta energy: -194.743 Dist. restrs. and SS energy: 6.681 (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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -2472.613793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.613793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.971756 (E_RNA) where: Base-Base interactions energy: -1689.514 where: short stacking energy: -731.825 Base-Backbone interact. energy: -5.160 local terms energy: -780.297514 where: bonds (distance) C4'-P energy: -146.301 bonds (distance) P-C4' energy: -142.354 flat angles C4'-P-C4' energy: -173.220 flat angles P-C4'-P energy: -101.150 tors. eta vs tors. theta energy: -217.273 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -2347.784320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.784320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.890667 (E_RNA) where: Base-Base interactions energy: -1643.676 where: short stacking energy: -684.843 Base-Backbone interact. energy: -3.776 local terms energy: -719.438781 where: bonds (distance) C4'-P energy: -135.580 bonds (distance) P-C4' energy: -146.205 flat angles C4'-P-C4' energy: -144.220 flat angles P-C4'-P energy: -101.668 tors. eta vs tors. theta energy: -191.766 Dist. restrs. and SS energy: 19.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -2288.273993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.273993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.058854 (E_RNA) where: Base-Base interactions energy: -1581.607 where: short stacking energy: -659.809 Base-Backbone interact. energy: -0.982 local terms energy: -719.469855 where: bonds (distance) C4'-P energy: -128.862 bonds (distance) P-C4' energy: -139.924 flat angles C4'-P-C4' energy: -162.218 flat angles P-C4'-P energy: -108.292 tors. eta vs tors. theta energy: -180.173 Dist. restrs. and SS energy: 13.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -2224.767477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.767477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.589950 (E_RNA) where: Base-Base interactions energy: -1538.778 where: short stacking energy: -652.027 Base-Backbone interact. energy: 0.036 local terms energy: -688.847366 where: bonds (distance) C4'-P energy: -128.996 bonds (distance) P-C4' energy: -122.019 flat angles C4'-P-C4' energy: -154.415 flat angles P-C4'-P energy: -101.291 tors. eta vs tors. theta energy: -182.127 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: 23 Temperature: 1.150000 Total energy: -2105.832670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.832670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.596631 (E_RNA) where: Base-Base interactions energy: -1446.759 where: short stacking energy: -589.241 Base-Backbone interact. energy: -3.812 local terms energy: -659.024970 where: bonds (distance) C4'-P energy: -133.616 bonds (distance) P-C4' energy: -149.647 flat angles C4'-P-C4' energy: -145.636 flat angles P-C4'-P energy: -78.675 tors. eta vs tors. theta energy: -151.450 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -2013.456913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.456913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.313402 (E_RNA) where: Base-Base interactions energy: -1412.765 where: short stacking energy: -578.166 Base-Backbone interact. energy: 5.356 local terms energy: -614.904469 where: bonds (distance) C4'-P energy: -102.417 bonds (distance) P-C4' energy: -134.543 flat angles C4'-P-C4' energy: -140.812 flat angles P-C4'-P energy: -82.793 tors. eta vs tors. theta energy: -154.340 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1922.283796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.283796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.703640 (E_RNA) where: Base-Base interactions energy: -1350.616 where: short stacking energy: -552.215 Base-Backbone interact. energy: 2.250 local terms energy: -581.337729 where: bonds (distance) C4'-P energy: -119.264 bonds (distance) P-C4' energy: -125.469 flat angles C4'-P-C4' energy: -120.012 flat angles P-C4'-P energy: -83.012 tors. eta vs tors. theta energy: -133.580 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: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1865.926077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.926077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.291911 (E_RNA) where: Base-Base interactions energy: -1279.607 where: short stacking energy: -522.102 Base-Backbone interact. energy: -0.329 local terms energy: -595.355375 where: bonds (distance) C4'-P energy: -133.143 bonds (distance) P-C4' energy: -126.376 flat angles C4'-P-C4' energy: -143.830 flat angles P-C4'-P energy: -68.319 tors. eta vs tors. theta energy: -123.687 Dist. restrs. and SS energy: 9.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1748.455448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.455448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.038826 (E_RNA) where: Base-Base interactions energy: -1202.232 where: short stacking energy: -479.655 Base-Backbone interact. energy: 0.293 local terms energy: -568.099621 where: bonds (distance) C4'-P energy: -127.975 bonds (distance) P-C4' energy: -116.835 flat angles C4'-P-C4' energy: -121.725 flat angles P-C4'-P energy: -77.008 tors. eta vs tors. theta energy: -124.558 Dist. restrs. and SS energy: 21.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2527.567177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.567177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.870249 (E_RNA) where: Base-Base interactions energy: -1759.944 where: short stacking energy: -728.851 Base-Backbone interact. energy: -0.942 local terms energy: -767.983627 where: bonds (distance) C4'-P energy: -139.006 bonds (distance) P-C4' energy: -148.777 flat angles C4'-P-C4' energy: -161.886 flat angles P-C4'-P energy: -117.343 tors. eta vs tors. theta energy: -200.971 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2481.190448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.190448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.699334 (E_RNA) where: Base-Base interactions energy: -1711.301 where: short stacking energy: -733.901 Base-Backbone interact. energy: -3.526 local terms energy: -768.871895 where: bonds (distance) C4'-P energy: -143.029 bonds (distance) P-C4' energy: -138.378 flat angles C4'-P-C4' energy: -157.708 flat angles P-C4'-P energy: -117.904 tors. eta vs tors. theta energy: -211.853 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -2336.119123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.119123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.641260 (E_RNA) where: Base-Base interactions energy: -1601.966 where: short stacking energy: -684.299 Base-Backbone interact. energy: 1.016 local terms energy: -750.691474 where: bonds (distance) C4'-P energy: -141.964 bonds (distance) P-C4' energy: -135.779 flat angles C4'-P-C4' energy: -166.112 flat angles P-C4'-P energy: -113.427 tors. eta vs tors. theta energy: -193.409 Dist. restrs. and SS energy: 15.522 (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: 24 Temperature: 1.050000 Total energy: -2272.045812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.045812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.073083 (E_RNA) where: Base-Base interactions energy: -1589.882 where: short stacking energy: -655.589 Base-Backbone interact. energy: 3.932 local terms energy: -695.122940 where: bonds (distance) C4'-P energy: -140.571 bonds (distance) P-C4' energy: -134.998 flat angles C4'-P-C4' energy: -155.255 flat angles P-C4'-P energy: -93.969 tors. eta vs tors. theta energy: -170.330 Dist. restrs. and SS energy: 9.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -2253.602401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.602401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.763292 (E_RNA) where: Base-Base interactions energy: -1539.337 where: short stacking energy: -646.741 Base-Backbone interact. energy: 0.691 local terms energy: -717.116983 where: bonds (distance) C4'-P energy: -149.923 bonds (distance) P-C4' energy: -135.455 flat angles C4'-P-C4' energy: -162.174 flat angles P-C4'-P energy: -92.449 tors. eta vs tors. theta energy: -177.116 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: 6, replica: 6 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -2173.166578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.166578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.245514 (E_RNA) where: Base-Base interactions energy: -1496.469 where: short stacking energy: -629.061 Base-Backbone interact. energy: 3.359 local terms energy: -683.135390 where: bonds (distance) C4'-P energy: -135.489 bonds (distance) P-C4' energy: -140.321 flat angles C4'-P-C4' energy: -149.624 flat angles P-C4'-P energy: -76.678 tors. eta vs tors. theta energy: -181.023 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -2053.605468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.605468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.409138 (E_RNA) where: Base-Base interactions energy: -1421.475 where: short stacking energy: -596.121 Base-Backbone interact. energy: -1.166 local terms energy: -637.768325 where: bonds (distance) C4'-P energy: -113.226 bonds (distance) P-C4' energy: -134.270 flat angles C4'-P-C4' energy: -142.555 flat angles P-C4'-P energy: -89.459 tors. eta vs tors. theta energy: -158.259 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1940.459009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.459009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.275207 (E_RNA) where: Base-Base interactions energy: -1336.726 where: short stacking energy: -567.707 Base-Backbone interact. energy: -2.612 local terms energy: -612.937564 where: bonds (distance) C4'-P energy: -129.374 bonds (distance) P-C4' energy: -114.126 flat angles C4'-P-C4' energy: -129.663 flat angles P-C4'-P energy: -95.490 tors. eta vs tors. theta energy: -144.284 Dist. restrs. and SS energy: 11.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1854.095697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.095697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.407119 (E_RNA) where: Base-Base interactions energy: -1274.667 where: short stacking energy: -499.910 Base-Backbone interact. energy: 0.599 local terms energy: -588.338808 where: bonds (distance) C4'-P energy: -131.797 bonds (distance) P-C4' energy: -114.684 flat angles C4'-P-C4' energy: -138.881 flat angles P-C4'-P energy: -74.104 tors. eta vs tors. theta energy: -128.873 Dist. restrs. and SS energy: 8.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1761.996998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.996998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.208969 (E_RNA) where: Base-Base interactions energy: -1246.315 where: short stacking energy: -522.154 Base-Backbone interact. energy: -0.092 local terms energy: -531.801626 where: bonds (distance) C4'-P energy: -106.904 bonds (distance) P-C4' energy: -96.944 flat angles C4'-P-C4' energy: -114.013 flat angles P-C4'-P energy: -90.062 tors. eta vs tors. theta energy: -123.878 Dist. restrs. and SS energy: 16.212 (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: 8 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -2535.239981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.239981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.383899 (E_RNA) where: Base-Base interactions energy: -1774.419 where: short stacking energy: -750.503 Base-Backbone interact. energy: -4.190 local terms energy: -758.775468 where: bonds (distance) C4'-P energy: -147.362 bonds (distance) P-C4' energy: -150.364 flat angles C4'-P-C4' energy: -160.107 flat angles P-C4'-P energy: -95.479 tors. eta vs tors. theta energy: -205.463 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2471.481204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.481204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.705518 (E_RNA) where: Base-Base interactions energy: -1682.791 where: short stacking energy: -715.274 Base-Backbone interact. energy: -1.470 local terms energy: -789.444081 where: bonds (distance) C4'-P energy: -139.012 bonds (distance) P-C4' energy: -159.448 flat angles C4'-P-C4' energy: -165.574 flat angles P-C4'-P energy: -120.592 tors. eta vs tors. theta energy: -204.817 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -2319.012756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.012756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.133351 (E_RNA) where: Base-Base interactions energy: -1591.621 where: short stacking energy: -696.003 Base-Backbone interact. energy: -1.375 local terms energy: -739.136685 where: bonds (distance) C4'-P energy: -141.238 bonds (distance) P-C4' energy: -145.359 flat angles C4'-P-C4' energy: -159.716 flat angles P-C4'-P energy: -105.219 tors. eta vs tors. theta energy: -187.605 Dist. restrs. and SS energy: 13.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -2265.417698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.417698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.632834 (E_RNA) where: Base-Base interactions energy: -1558.990 where: short stacking energy: -658.274 Base-Backbone interact. energy: -4.513 local terms energy: -711.129767 where: bonds (distance) C4'-P energy: -129.740 bonds (distance) P-C4' energy: -141.729 flat angles C4'-P-C4' energy: -155.642 flat angles P-C4'-P energy: -98.611 tors. eta vs tors. theta energy: -185.407 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -2248.755686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.755686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.800297 (E_RNA) where: Base-Base interactions energy: -1580.205 where: short stacking energy: -642.174 Base-Backbone interact. energy: -2.821 local terms energy: -667.773731 where: bonds (distance) C4'-P energy: -133.496 bonds (distance) P-C4' energy: -128.404 flat angles C4'-P-C4' energy: -138.106 flat angles P-C4'-P energy: -98.987 tors. eta vs tors. theta energy: -168.781 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: 6 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -2165.730891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.730891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.859609 (E_RNA) where: Base-Base interactions energy: -1498.398 where: short stacking energy: -638.092 Base-Backbone interact. energy: -2.400 local terms energy: -668.061649 where: bonds (distance) C4'-P energy: -114.364 bonds (distance) P-C4' energy: -136.748 flat angles C4'-P-C4' energy: -144.891 flat angles P-C4'-P energy: -100.600 tors. eta vs tors. theta energy: -171.459 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: 25 Temperature: 1.200000 Total energy: -2050.715801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.715801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.089985 (E_RNA) where: Base-Base interactions energy: -1414.880 where: short stacking energy: -607.168 Base-Backbone interact. energy: 1.013 local terms energy: -653.222297 where: bonds (distance) C4'-P energy: -125.966 bonds (distance) P-C4' energy: -128.113 flat angles C4'-P-C4' energy: -147.610 flat angles P-C4'-P energy: -87.909 tors. eta vs tors. theta energy: -163.624 Dist. restrs. and SS energy: 16.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1981.047569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.047569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.703098 (E_RNA) where: Base-Base interactions energy: -1376.955 where: short stacking energy: -593.722 Base-Backbone interact. energy: 0.010 local terms energy: -610.758203 where: bonds (distance) C4'-P energy: -105.014 bonds (distance) P-C4' energy: -119.614 flat angles C4'-P-C4' energy: -131.615 flat angles P-C4'-P energy: -95.231 tors. eta vs tors. theta energy: -159.284 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: 9, replica: 2 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1826.415805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.415805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.774643 (E_RNA) where: Base-Base interactions energy: -1277.088 where: short stacking energy: -523.654 Base-Backbone interact. energy: -2.575 local terms energy: -568.111940 where: bonds (distance) C4'-P energy: -114.011 bonds (distance) P-C4' energy: -113.388 flat angles C4'-P-C4' energy: -134.247 flat angles P-C4'-P energy: -76.160 tors. eta vs tors. theta energy: -130.306 Dist. restrs. and SS energy: 21.359 (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: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1788.522286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.522286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.246179 (E_RNA) where: Base-Base interactions energy: -1258.280 where: short stacking energy: -508.919 Base-Backbone interact. energy: -3.397 local terms energy: -542.569438 where: bonds (distance) C4'-P energy: -113.692 bonds (distance) P-C4' energy: -107.430 flat angles C4'-P-C4' energy: -134.277 flat angles P-C4'-P energy: -66.893 tors. eta vs tors. theta energy: -120.278 Dist. restrs. and SS energy: 15.724 (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: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -2528.290705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.290705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.904782 (E_RNA) where: Base-Base interactions energy: -1765.647 where: short stacking energy: -737.411 Base-Backbone interact. energy: -2.011 local terms energy: -763.246273 where: bonds (distance) C4'-P energy: -145.897 bonds (distance) P-C4' energy: -153.285 flat angles C4'-P-C4' energy: -161.649 flat angles P-C4'-P energy: -103.389 tors. eta vs tors. theta energy: -199.027 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2492.707632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.707632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.843940 (E_RNA) where: Base-Base interactions energy: -1680.304 where: short stacking energy: -712.419 Base-Backbone interact. energy: -3.719 local terms energy: -809.820620 where: bonds (distance) C4'-P energy: -148.343 bonds (distance) P-C4' energy: -154.011 flat angles C4'-P-C4' energy: -166.740 flat angles P-C4'-P energy: -112.419 tors. eta vs tors. theta energy: -228.308 Dist. restrs. and SS energy: 1.136 (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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -2306.187256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.187256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.403808 (E_RNA) where: Base-Base interactions energy: -1587.351 where: short stacking energy: -686.707 Base-Backbone interact. energy: -0.848 local terms energy: -733.205142 where: bonds (distance) C4'-P energy: -141.493 bonds (distance) P-C4' energy: -135.013 flat angles C4'-P-C4' energy: -162.598 flat angles P-C4'-P energy: -100.578 tors. eta vs tors. theta energy: -193.523 Dist. restrs. and SS energy: 15.217 (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: 26 Temperature: 1.050000 Total energy: -2264.830872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.830872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.185166 (E_RNA) where: Base-Base interactions energy: -1577.565 where: short stacking energy: -650.394 Base-Backbone interact. energy: -1.710 local terms energy: -693.910373 where: bonds (distance) C4'-P energy: -134.250 bonds (distance) P-C4' energy: -134.764 flat angles C4'-P-C4' energy: -154.293 flat angles P-C4'-P energy: -90.473 tors. eta vs tors. theta energy: -180.130 Dist. restrs. and SS energy: 8.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -2285.586364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.586364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.919581 (E_RNA) where: Base-Base interactions energy: -1565.465 where: short stacking energy: -647.427 Base-Backbone interact. energy: -3.343 local terms energy: -719.111776 where: bonds (distance) C4'-P energy: -114.458 bonds (distance) P-C4' energy: -156.457 flat angles C4'-P-C4' energy: -154.987 flat angles P-C4'-P energy: -99.033 tors. eta vs tors. theta energy: -194.176 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: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -2144.597458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.597458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.113761 (E_RNA) where: Base-Base interactions energy: -1480.195 where: short stacking energy: -629.287 Base-Backbone interact. energy: 2.788 local terms energy: -668.706344 where: bonds (distance) C4'-P energy: -147.773 bonds (distance) P-C4' energy: -117.902 flat angles C4'-P-C4' energy: -145.906 flat angles P-C4'-P energy: -92.944 tors. eta vs tors. theta energy: -164.182 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: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -2045.006457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.006457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.006665 (E_RNA) where: Base-Base interactions energy: -1408.064 where: short stacking energy: -580.119 Base-Backbone interact. energy: 0.562 local terms energy: -645.504325 where: bonds (distance) C4'-P energy: -116.770 bonds (distance) P-C4' energy: -147.570 flat angles C4'-P-C4' energy: -144.781 flat angles P-C4'-P energy: -84.014 tors. eta vs tors. theta energy: -152.369 Dist. restrs. and SS energy: 8.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1947.683074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.683074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.457265 (E_RNA) where: Base-Base interactions energy: -1368.610 where: short stacking energy: -544.009 Base-Backbone interact. energy: 2.139 local terms energy: -584.986599 where: bonds (distance) C4'-P energy: -111.023 bonds (distance) P-C4' energy: -128.065 flat angles C4'-P-C4' energy: -133.028 flat angles P-C4'-P energy: -73.100 tors. eta vs tors. theta energy: -139.770 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: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1869.221422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.221422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.446775 (E_RNA) where: Base-Base interactions energy: -1302.946 where: short stacking energy: -533.572 Base-Backbone interact. energy: 3.217 local terms energy: -593.717208 where: bonds (distance) C4'-P energy: -110.201 bonds (distance) P-C4' energy: -131.761 flat angles C4'-P-C4' energy: -134.201 flat angles P-C4'-P energy: -76.288 tors. eta vs tors. theta energy: -141.267 Dist. restrs. and SS energy: 24.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1778.370264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.370264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.456295 (E_RNA) where: Base-Base interactions energy: -1250.730 where: short stacking energy: -469.734 Base-Backbone interact. energy: 5.321 local terms energy: -551.047004 where: bonds (distance) C4'-P energy: -113.491 bonds (distance) P-C4' energy: -118.123 flat angles C4'-P-C4' energy: -123.578 flat angles P-C4'-P energy: -77.295 tors. eta vs tors. theta energy: -118.561 Dist. restrs. and SS energy: 18.086 (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: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2510.457266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.457266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.800999 (E_RNA) where: Base-Base interactions energy: -1752.685 where: short stacking energy: -726.424 Base-Backbone interact. energy: -5.127 local terms energy: -754.988790 where: bonds (distance) C4'-P energy: -145.206 bonds (distance) P-C4' energy: -145.928 flat angles C4'-P-C4' energy: -163.264 flat angles P-C4'-P energy: -105.586 tors. eta vs tors. theta energy: -195.006 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: 2, replica: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2475.522560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.522560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.131941 (E_RNA) where: Base-Base interactions energy: -1677.647 where: short stacking energy: -739.704 Base-Backbone interact. energy: -2.580 local terms energy: -797.905626 where: bonds (distance) C4'-P energy: -142.856 bonds (distance) P-C4' energy: -155.158 flat angles C4'-P-C4' energy: -170.583 flat angles P-C4'-P energy: -108.173 tors. eta vs tors. theta energy: -221.136 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -2315.238907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.238907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.068761 (E_RNA) where: Base-Base interactions energy: -1609.757 where: short stacking energy: -673.146 Base-Backbone interact. energy: -3.384 local terms energy: -711.928134 where: bonds (distance) C4'-P energy: -130.670 bonds (distance) P-C4' energy: -157.233 flat angles C4'-P-C4' energy: -148.981 flat angles P-C4'-P energy: -96.852 tors. eta vs tors. theta energy: -178.192 Dist. restrs. and SS energy: 9.830 (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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -2314.429276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.429276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.815959 (E_RNA) where: Base-Base interactions energy: -1590.919 where: short stacking energy: -663.329 Base-Backbone interact. energy: -3.452 local terms energy: -728.444523 where: bonds (distance) C4'-P energy: -140.487 bonds (distance) P-C4' energy: -133.764 flat angles C4'-P-C4' energy: -155.928 flat angles P-C4'-P energy: -102.770 tors. eta vs tors. theta energy: -195.496 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -2277.180290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.180290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.410544 (E_RNA) where: Base-Base interactions energy: -1578.744 where: short stacking energy: -658.022 Base-Backbone interact. energy: -2.125 local terms energy: -698.540686 where: bonds (distance) C4'-P energy: -118.118 bonds (distance) P-C4' energy: -137.652 flat angles C4'-P-C4' energy: -151.228 flat angles P-C4'-P energy: -109.200 tors. eta vs tors. theta energy: -182.342 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -2159.533206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.533206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.461767 (E_RNA) where: Base-Base interactions energy: -1494.908 where: short stacking energy: -603.145 Base-Backbone interact. energy: -2.623 local terms energy: -664.931241 where: bonds (distance) C4'-P energy: -138.050 bonds (distance) P-C4' energy: -126.119 flat angles C4'-P-C4' energy: -150.257 flat angles P-C4'-P energy: -87.749 tors. eta vs tors. theta energy: -162.757 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: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -2071.948575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.948575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.754940 (E_RNA) where: Base-Base interactions energy: -1434.383 where: short stacking energy: -594.544 Base-Backbone interact. energy: -2.560 local terms energy: -636.812346 where: bonds (distance) C4'-P energy: -118.385 bonds (distance) P-C4' energy: -121.227 flat angles C4'-P-C4' energy: -146.735 flat angles P-C4'-P energy: -83.953 tors. eta vs tors. theta energy: -166.513 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1992.821976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.821976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.077061 (E_RNA) where: Base-Base interactions energy: -1362.734 where: short stacking energy: -556.605 Base-Backbone interact. energy: -3.514 local terms energy: -629.828537 where: bonds (distance) C4'-P energy: -135.461 bonds (distance) P-C4' energy: -119.464 flat angles C4'-P-C4' energy: -147.276 flat angles P-C4'-P energy: -84.026 tors. eta vs tors. theta energy: -143.602 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1841.196019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.196019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.671832 (E_RNA) where: Base-Base interactions energy: -1278.690 where: short stacking energy: -567.871 Base-Backbone interact. energy: -0.318 local terms energy: -579.664087 where: bonds (distance) C4'-P energy: -112.271 bonds (distance) P-C4' energy: -127.515 flat angles C4'-P-C4' energy: -131.000 flat angles P-C4'-P energy: -64.927 tors. eta vs tors. theta energy: -143.952 Dist. restrs. and SS energy: 17.476 (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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1706.039432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.039432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.021239 (E_RNA) where: Base-Base interactions energy: -1205.053 where: short stacking energy: -479.378 Base-Backbone interact. energy: -1.824 local terms energy: -519.143786 where: bonds (distance) C4'-P energy: -115.290 bonds (distance) P-C4' energy: -128.103 flat angles C4'-P-C4' energy: -114.161 flat angles P-C4'-P energy: -61.982 tors. eta vs tors. theta energy: -99.608 Dist. restrs. and SS energy: 19.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2524.099556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.099556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.163219 (E_RNA) where: Base-Base interactions energy: -1755.397 where: short stacking energy: -736.655 Base-Backbone interact. energy: -4.055 local terms energy: -768.711958 where: bonds (distance) C4'-P energy: -147.369 bonds (distance) P-C4' energy: -154.019 flat angles C4'-P-C4' energy: -172.767 flat angles P-C4'-P energy: -105.584 tors. eta vs tors. theta energy: -188.972 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2492.671223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.671223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.758078 (E_RNA) where: Base-Base interactions energy: -1717.433 where: short stacking energy: -759.800 Base-Backbone interact. energy: -2.186 local terms energy: -776.138936 where: bonds (distance) C4'-P energy: -151.015 bonds (distance) P-C4' energy: -149.384 flat angles C4'-P-C4' energy: -161.346 flat angles P-C4'-P energy: -108.488 tors. eta vs tors. theta energy: -205.905 Dist. restrs. and SS energy: 3.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -2402.258303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.258303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.704961 (E_RNA) where: Base-Base interactions energy: -1657.843 where: short stacking energy: -692.284 Base-Backbone interact. energy: -0.703 local terms energy: -752.158645 where: bonds (distance) C4'-P energy: -145.547 bonds (distance) P-C4' energy: -152.546 flat angles C4'-P-C4' energy: -148.812 flat angles P-C4'-P energy: -114.477 tors. eta vs tors. theta energy: -190.777 Dist. restrs. and SS energy: 8.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -2279.278788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.278788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.861903 (E_RNA) where: Base-Base interactions energy: -1592.076 where: short stacking energy: -682.376 Base-Backbone interact. energy: -1.970 local terms energy: -694.815747 where: bonds (distance) C4'-P energy: -131.917 bonds (distance) P-C4' energy: -127.575 flat angles C4'-P-C4' energy: -143.931 flat angles P-C4'-P energy: -106.695 tors. eta vs tors. theta energy: -184.697 Dist. restrs. and SS energy: 9.583 (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: 28 Temperature: 1.100000 Total energy: -2262.215831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.215831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.171987 (E_RNA) where: Base-Base interactions energy: -1561.405 where: short stacking energy: -660.869 Base-Backbone interact. energy: -1.973 local terms energy: -701.793288 where: bonds (distance) C4'-P energy: -120.013 bonds (distance) P-C4' energy: -142.944 flat angles C4'-P-C4' energy: -155.779 flat angles P-C4'-P energy: -104.594 tors. eta vs tors. theta energy: -178.464 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: 6 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -2168.958992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.958992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.929349 (E_RNA) where: Base-Base interactions energy: -1489.059 where: short stacking energy: -612.062 Base-Backbone interact. energy: 1.291 local terms energy: -683.161356 where: bonds (distance) C4'-P energy: -135.031 bonds (distance) P-C4' energy: -135.253 flat angles C4'-P-C4' energy: -142.118 flat angles P-C4'-P energy: -111.815 tors. eta vs tors. theta energy: -158.945 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -2069.322297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.322297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.643757 (E_RNA) where: Base-Base interactions energy: -1424.566 where: short stacking energy: -601.051 Base-Backbone interact. energy: 2.317 local terms energy: -650.394478 where: bonds (distance) C4'-P energy: -134.158 bonds (distance) P-C4' energy: -124.269 flat angles C4'-P-C4' energy: -129.578 flat angles P-C4'-P energy: -97.412 tors. eta vs tors. theta energy: -164.978 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1962.441093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.441093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.793807 (E_RNA) where: Base-Base interactions energy: -1384.384 where: short stacking energy: -574.100 Base-Backbone interact. energy: 0.273 local terms energy: -589.682687 where: bonds (distance) C4'-P energy: -100.959 bonds (distance) P-C4' energy: -135.235 flat angles C4'-P-C4' energy: -126.929 flat angles P-C4'-P energy: -78.687 tors. eta vs tors. theta energy: -147.873 Dist. restrs. and SS energy: 11.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1862.361499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.361499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.035764 (E_RNA) where: Base-Base interactions energy: -1320.496 where: short stacking energy: -551.295 Base-Backbone interact. energy: 0.047 local terms energy: -562.586706 where: bonds (distance) C4'-P energy: -114.087 bonds (distance) P-C4' energy: -132.411 flat angles C4'-P-C4' energy: -113.171 flat angles P-C4'-P energy: -70.244 tors. eta vs tors. theta energy: -132.674 Dist. restrs. and SS energy: 20.674 (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: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1776.751905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.751905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.965139 (E_RNA) where: Base-Base interactions energy: -1242.984 where: short stacking energy: -534.686 Base-Backbone interact. energy: -1.211 local terms energy: -546.769977 where: bonds (distance) C4'-P energy: -105.709 bonds (distance) P-C4' energy: -130.393 flat angles C4'-P-C4' energy: -113.845 flat angles P-C4'-P energy: -69.856 tors. eta vs tors. theta energy: -126.967 Dist. restrs. and SS energy: 14.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2498.312129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.312129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.911345 (E_RNA) where: Base-Base interactions energy: -1725.632 where: short stacking energy: -723.566 Base-Backbone interact. energy: -5.091 local terms energy: -770.188189 where: bonds (distance) C4'-P energy: -145.911 bonds (distance) P-C4' energy: -148.016 flat angles C4'-P-C4' energy: -182.675 flat angles P-C4'-P energy: -98.631 tors. eta vs tors. theta energy: -194.955 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: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2509.323205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.323205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.334004 (E_RNA) where: Base-Base interactions energy: -1736.630 where: short stacking energy: -751.187 Base-Backbone interact. energy: -3.055 local terms energy: -771.648102 where: bonds (distance) C4'-P energy: -148.105 bonds (distance) P-C4' energy: -137.941 flat angles C4'-P-C4' energy: -177.082 flat angles P-C4'-P energy: -94.723 tors. eta vs tors. theta energy: -213.796 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -2419.894424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.894424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.516318 (E_RNA) where: Base-Base interactions energy: -1671.590 where: short stacking energy: -695.047 Base-Backbone interact. energy: -4.068 local terms energy: -751.858456 where: bonds (distance) C4'-P energy: -150.329 bonds (distance) P-C4' energy: -132.745 flat angles C4'-P-C4' energy: -163.211 flat angles P-C4'-P energy: -109.893 tors. eta vs tors. theta energy: -195.681 Dist. restrs. and SS energy: 7.622 (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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -2326.677882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.677882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.242196 (E_RNA) where: Base-Base interactions energy: -1598.312 where: short stacking energy: -686.703 Base-Backbone interact. energy: -1.467 local terms energy: -729.462940 where: bonds (distance) C4'-P energy: -141.570 bonds (distance) P-C4' energy: -128.532 flat angles C4'-P-C4' energy: -161.637 flat angles P-C4'-P energy: -106.263 tors. eta vs tors. theta energy: -191.461 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -2233.590590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.590590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.420793 (E_RNA) where: Base-Base interactions energy: -1557.730 where: short stacking energy: -634.973 Base-Backbone interact. energy: -3.734 local terms energy: -680.956616 where: bonds (distance) C4'-P energy: -129.862 bonds (distance) P-C4' energy: -142.117 flat angles C4'-P-C4' energy: -151.887 flat angles P-C4'-P energy: -77.853 tors. eta vs tors. theta energy: -179.238 Dist. restrs. and SS energy: 8.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -2170.498841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.498841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.380689 (E_RNA) where: Base-Base interactions energy: -1456.672 where: short stacking energy: -607.333 Base-Backbone interact. energy: -1.986 local terms energy: -715.723180 where: bonds (distance) C4'-P energy: -150.362 bonds (distance) P-C4' energy: -149.336 flat angles C4'-P-C4' energy: -144.947 flat angles P-C4'-P energy: -104.041 tors. eta vs tors. theta energy: -167.037 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: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -2060.005509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.005509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.259724 (E_RNA) where: Base-Base interactions energy: -1456.712 where: short stacking energy: -583.416 Base-Backbone interact. energy: -5.433 local terms energy: -601.114692 where: bonds (distance) C4'-P energy: -104.802 bonds (distance) P-C4' energy: -127.981 flat angles C4'-P-C4' energy: -131.210 flat angles P-C4'-P energy: -87.508 tors. eta vs tors. theta energy: -149.613 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1980.041414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.041414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.634736 (E_RNA) where: Base-Base interactions energy: -1378.620 where: short stacking energy: -576.089 Base-Backbone interact. energy: -3.552 local terms energy: -601.462905 where: bonds (distance) C4'-P energy: -111.037 bonds (distance) P-C4' energy: -119.209 flat angles C4'-P-C4' energy: -152.326 flat angles P-C4'-P energy: -84.759 tors. eta vs tors. theta energy: -134.131 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1853.177833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.177833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.719692 (E_RNA) where: Base-Base interactions energy: -1300.063 where: short stacking energy: -528.628 Base-Backbone interact. energy: 0.224 local terms energy: -572.881135 where: bonds (distance) C4'-P energy: -111.561 bonds (distance) P-C4' energy: -111.904 flat angles C4'-P-C4' energy: -124.875 flat angles P-C4'-P energy: -76.959 tors. eta vs tors. theta energy: -147.582 Dist. restrs. and SS energy: 19.542 (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: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1792.731447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.731447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.259376 (E_RNA) where: Base-Base interactions energy: -1245.193 where: short stacking energy: -494.265 Base-Backbone interact. energy: 2.203 local terms energy: -568.268565 where: bonds (distance) C4'-P energy: -110.925 bonds (distance) P-C4' energy: -111.131 flat angles C4'-P-C4' energy: -140.193 flat angles P-C4'-P energy: -84.844 tors. eta vs tors. theta energy: -121.176 Dist. restrs. and SS energy: 18.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2539.916718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.916718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.878724 (E_RNA) where: Base-Base interactions energy: -1785.705 where: short stacking energy: -737.550 Base-Backbone interact. energy: -4.687 local terms energy: -750.486252 where: bonds (distance) C4'-P energy: -145.676 bonds (distance) P-C4' energy: -140.183 flat angles C4'-P-C4' energy: -169.203 flat angles P-C4'-P energy: -103.715 tors. eta vs tors. theta energy: -191.710 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2514.953371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.953371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.187538 (E_RNA) where: Base-Base interactions energy: -1718.155 where: short stacking energy: -739.304 Base-Backbone interact. energy: -1.800 local terms energy: -796.232252 where: bonds (distance) C4'-P energy: -147.970 bonds (distance) P-C4' energy: -145.732 flat angles C4'-P-C4' energy: -175.253 flat angles P-C4'-P energy: -109.564 tors. eta vs tors. theta energy: -217.713 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -2407.540541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.540541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.863559 (E_RNA) where: Base-Base interactions energy: -1667.044 where: short stacking energy: -713.115 Base-Backbone interact. energy: -0.465 local terms energy: -748.354767 where: bonds (distance) C4'-P energy: -133.630 bonds (distance) P-C4' energy: -138.187 flat angles C4'-P-C4' energy: -167.770 flat angles P-C4'-P energy: -92.989 tors. eta vs tors. theta energy: -215.780 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -2302.609570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.609570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.764784 (E_RNA) where: Base-Base interactions energy: -1582.506 where: short stacking energy: -681.959 Base-Backbone interact. energy: -0.909 local terms energy: -721.349617 where: bonds (distance) C4'-P energy: -118.089 bonds (distance) P-C4' energy: -152.441 flat angles C4'-P-C4' energy: -156.151 flat angles P-C4'-P energy: -93.815 tors. eta vs tors. theta energy: -200.853 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: 6 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -2242.026370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.026370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.829103 (E_RNA) where: Base-Base interactions energy: -1564.056 where: short stacking energy: -649.804 Base-Backbone interact. energy: -3.875 local terms energy: -675.897894 where: bonds (distance) C4'-P energy: -144.807 bonds (distance) P-C4' energy: -133.300 flat angles C4'-P-C4' energy: -146.168 flat angles P-C4'-P energy: -76.720 tors. eta vs tors. theta energy: -174.903 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: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -2117.407879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.407879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.267032 (E_RNA) where: Base-Base interactions energy: -1446.662 where: short stacking energy: -573.586 Base-Backbone interact. energy: 2.826 local terms energy: -683.430548 where: bonds (distance) C4'-P energy: -139.142 bonds (distance) P-C4' energy: -136.940 flat angles C4'-P-C4' energy: -160.839 flat angles P-C4'-P energy: -82.966 tors. eta vs tors. theta energy: -163.544 Dist. restrs. and SS energy: 9.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -2089.359029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.359029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.971448 (E_RNA) where: Base-Base interactions energy: -1459.869 where: short stacking energy: -584.937 Base-Backbone interact. energy: 1.548 local terms energy: -635.650549 where: bonds (distance) C4'-P energy: -124.914 bonds (distance) P-C4' energy: -107.876 flat angles C4'-P-C4' energy: -142.003 flat angles P-C4'-P energy: -104.111 tors. eta vs tors. theta energy: -156.747 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: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1987.008833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.008833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.234921 (E_RNA) where: Base-Base interactions energy: -1388.888 where: short stacking energy: -565.873 Base-Backbone interact. energy: 1.519 local terms energy: -602.866182 where: bonds (distance) C4'-P energy: -117.029 bonds (distance) P-C4' energy: -137.346 flat angles C4'-P-C4' energy: -133.363 flat angles P-C4'-P energy: -85.419 tors. eta vs tors. theta energy: -129.708 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1846.683343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.683343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.822838 (E_RNA) where: Base-Base interactions energy: -1314.096 where: short stacking energy: -544.619 Base-Backbone interact. energy: 0.065 local terms energy: -551.791524 where: bonds (distance) C4'-P energy: -116.225 bonds (distance) P-C4' energy: -101.642 flat angles C4'-P-C4' energy: -130.919 flat angles P-C4'-P energy: -70.948 tors. eta vs tors. theta energy: -132.057 Dist. restrs. and SS energy: 19.139 (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: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1751.354029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.354029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.141764 (E_RNA) where: Base-Base interactions energy: -1232.769 where: short stacking energy: -490.256 Base-Backbone interact. energy: 0.417 local terms energy: -529.789758 where: bonds (distance) C4'-P energy: -105.563 bonds (distance) P-C4' energy: -116.070 flat angles C4'-P-C4' energy: -114.090 flat angles P-C4'-P energy: -75.293 tors. eta vs tors. theta energy: -118.775 Dist. restrs. and SS energy: 10.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2538.685227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.685227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.737165 (E_RNA) where: Base-Base interactions energy: -1761.234 where: short stacking energy: -720.205 Base-Backbone interact. energy: -3.592 local terms energy: -775.910649 where: bonds (distance) C4'-P energy: -148.415 bonds (distance) P-C4' energy: -150.260 flat angles C4'-P-C4' energy: -162.837 flat angles P-C4'-P energy: -115.850 tors. eta vs tors. theta energy: -198.549 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: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2498.531594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.531594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.699645 (E_RNA) where: Base-Base interactions energy: -1753.585 where: short stacking energy: -753.155 Base-Backbone interact. energy: 3.175 local terms energy: -750.289819 where: bonds (distance) C4'-P energy: -123.132 bonds (distance) P-C4' energy: -142.083 flat angles C4'-P-C4' energy: -175.090 flat angles P-C4'-P energy: -101.820 tors. eta vs tors. theta energy: -208.165 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: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -2376.293491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.293491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.178115 (E_RNA) where: Base-Base interactions energy: -1628.794 where: short stacking energy: -700.311 Base-Backbone interact. energy: 5.964 local terms energy: -760.347971 where: bonds (distance) C4'-P energy: -147.245 bonds (distance) P-C4' energy: -155.247 flat angles C4'-P-C4' energy: -158.021 flat angles P-C4'-P energy: -96.921 tors. eta vs tors. theta energy: -202.913 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -2357.597832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.597832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.154130 (E_RNA) where: Base-Base interactions energy: -1632.117 where: short stacking energy: -697.857 Base-Backbone interact. energy: -1.915 local terms energy: -725.121454 where: bonds (distance) C4'-P energy: -136.375 bonds (distance) P-C4' energy: -128.283 flat angles C4'-P-C4' energy: -165.352 flat angles P-C4'-P energy: -109.647 tors. eta vs tors. theta energy: -185.464 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: 5, replica: 6 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -2285.095060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.095060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.890829 (E_RNA) where: Base-Base interactions energy: -1580.726 where: short stacking energy: -646.852 Base-Backbone interact. energy: -5.309 local terms energy: -700.855325 where: bonds (distance) C4'-P energy: -120.639 bonds (distance) P-C4' energy: -131.474 flat angles C4'-P-C4' energy: -159.906 flat angles P-C4'-P energy: -98.117 tors. eta vs tors. theta energy: -190.720 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: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -2144.768458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.946412 (E_RNA) where: Base-Base interactions energy: -1500.831 where: short stacking energy: -631.164 Base-Backbone interact. energy: -3.023 local terms energy: -648.092501 where: bonds (distance) C4'-P energy: -116.447 bonds (distance) P-C4' energy: -131.360 flat angles C4'-P-C4' energy: -143.593 flat angles P-C4'-P energy: -82.276 tors. eta vs tors. theta energy: -174.416 Dist. restrs. and SS energy: 7.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -2112.601730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.601730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.781790 (E_RNA) where: Base-Base interactions energy: -1469.030 where: short stacking energy: -615.106 Base-Backbone interact. energy: -1.069 local terms energy: -645.683641 where: bonds (distance) C4'-P energy: -123.769 bonds (distance) P-C4' energy: -129.195 flat angles C4'-P-C4' energy: -151.603 flat angles P-C4'-P energy: -74.596 tors. eta vs tors. theta energy: -166.520 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1978.670587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.670587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.877123 (E_RNA) where: Base-Base interactions energy: -1376.469 where: short stacking energy: -573.413 Base-Backbone interact. energy: -1.055 local terms energy: -604.352566 where: bonds (distance) C4'-P energy: -119.579 bonds (distance) P-C4' energy: -126.682 flat angles C4'-P-C4' energy: -132.234 flat angles P-C4'-P energy: -91.967 tors. eta vs tors. theta energy: -133.890 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: 9, replica: 10 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1773.423030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.423030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.957465 (E_RNA) where: Base-Base interactions energy: -1251.748 where: short stacking energy: -481.560 Base-Backbone interact. energy: -0.005 local terms energy: -537.204564 where: bonds (distance) C4'-P energy: -118.076 bonds (distance) P-C4' energy: -116.161 flat angles C4'-P-C4' energy: -119.839 flat angles P-C4'-P energy: -70.634 tors. eta vs tors. theta energy: -112.494 Dist. restrs. and SS energy: 15.534 (S_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: 31 Temperature: 1.350000 Total energy: -1828.008048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.008048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.101849 (E_RNA) where: Base-Base interactions energy: -1287.962 where: short stacking energy: -521.512 Base-Backbone interact. energy: 10.347 local terms energy: -558.486930 where: bonds (distance) C4'-P energy: -114.686 bonds (distance) P-C4' energy: -117.005 flat angles C4'-P-C4' energy: -127.045 flat angles P-C4'-P energy: -70.520 tors. eta vs tors. theta energy: -129.232 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: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -2602.863821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.863821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.506422 (E_RNA) where: Base-Base interactions energy: -1839.212 where: short stacking energy: -758.845 Base-Backbone interact. energy: -2.820 local terms energy: -764.474477 where: bonds (distance) C4'-P energy: -141.213 bonds (distance) P-C4' energy: -145.941 flat angles C4'-P-C4' energy: -155.369 flat angles P-C4'-P energy: -119.658 tors. eta vs tors. theta energy: -202.292 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: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2487.801820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.801820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.959797 (E_RNA) where: Base-Base interactions energy: -1719.645 where: short stacking energy: -745.163 Base-Backbone interact. energy: -5.401 local terms energy: -766.914130 where: bonds (distance) C4'-P energy: -134.814 bonds (distance) P-C4' energy: -153.920 flat angles C4'-P-C4' energy: -168.487 flat angles P-C4'-P energy: -93.255 tors. eta vs tors. theta energy: -216.438 Dist. restrs. and SS energy: 4.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -2397.200550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.200550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.989627 (E_RNA) where: Base-Base interactions energy: -1680.193 where: short stacking energy: -699.162 Base-Backbone interact. energy: -1.488 local terms energy: -724.308046 where: bonds (distance) C4'-P energy: -137.221 bonds (distance) P-C4' energy: -137.294 flat angles C4'-P-C4' energy: -154.675 flat angles P-C4'-P energy: -102.439 tors. eta vs tors. theta energy: -192.679 Dist. restrs. and SS energy: 8.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -2361.033245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.033245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.108393 (E_RNA) where: Base-Base interactions energy: -1632.990 where: short stacking energy: -701.592 Base-Backbone interact. energy: -2.313 local terms energy: -727.805715 where: bonds (distance) C4'-P energy: -131.751 bonds (distance) P-C4' energy: -142.108 flat angles C4'-P-C4' energy: -144.921 flat angles P-C4'-P energy: -103.275 tors. eta vs tors. theta energy: -205.751 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: 5, replica: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -2234.890930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.890930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.263306 (E_RNA) where: Base-Base interactions energy: -1520.802 where: short stacking energy: -623.996 Base-Backbone interact. energy: -2.570 local terms energy: -713.891343 where: bonds (distance) C4'-P energy: -137.417 bonds (distance) P-C4' energy: -145.588 flat angles C4'-P-C4' energy: -153.671 flat angles P-C4'-P energy: -97.948 tors. eta vs tors. theta energy: -179.267 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: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -2124.857457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.857457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.941855 (E_RNA) where: Base-Base interactions energy: -1482.295 where: short stacking energy: -661.151 Base-Backbone interact. energy: -1.800 local terms energy: -659.846200 where: bonds (distance) C4'-P energy: -132.136 bonds (distance) P-C4' energy: -112.056 flat angles C4'-P-C4' energy: -155.947 flat angles P-C4'-P energy: -86.840 tors. eta vs tors. theta energy: -172.868 Dist. restrs. and SS energy: 19.084 (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: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -2043.632194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.632194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.758450 (E_RNA) where: Base-Base interactions energy: -1444.845 where: short stacking energy: -603.382 Base-Backbone interact. energy: -5.462 local terms energy: -598.450555 where: bonds (distance) C4'-P energy: -115.868 bonds (distance) P-C4' energy: -106.641 flat angles C4'-P-C4' energy: -124.407 flat angles P-C4'-P energy: -93.158 tors. eta vs tors. theta energy: -158.377 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: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1999.049191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.049191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.472858 (E_RNA) where: Base-Base interactions energy: -1392.524 where: short stacking energy: -558.036 Base-Backbone interact. energy: 1.029 local terms energy: -611.977745 where: bonds (distance) C4'-P energy: -128.367 bonds (distance) P-C4' energy: -130.304 flat angles C4'-P-C4' energy: -133.980 flat angles P-C4'-P energy: -78.870 tors. eta vs tors. theta energy: -140.456 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: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1802.009009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.009009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.240355 (E_RNA) where: Base-Base interactions energy: -1237.005 where: short stacking energy: -479.326 Base-Backbone interact. energy: -3.500 local terms energy: -568.735385 where: bonds (distance) C4'-P energy: -126.555 bonds (distance) P-C4' energy: -133.001 flat angles C4'-P-C4' energy: -124.252 flat angles P-C4'-P energy: -72.325 tors. eta vs tors. theta energy: -112.603 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1728.959380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.959380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.475770 (E_RNA) where: Base-Base interactions energy: -1205.354 where: short stacking energy: -496.698 Base-Backbone interact. energy: 1.436 local terms energy: -552.557953 where: bonds (distance) C4'-P energy: -107.250 bonds (distance) P-C4' energy: -121.049 flat angles C4'-P-C4' energy: -133.885 flat angles P-C4'-P energy: -75.021 tors. eta vs tors. theta energy: -115.353 Dist. restrs. and SS energy: 27.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2596.577259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.577259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.846942 (E_RNA) where: Base-Base interactions energy: -1818.683 where: short stacking energy: -745.592 Base-Backbone interact. energy: -5.203 local terms energy: -779.960966 where: bonds (distance) C4'-P energy: -150.584 bonds (distance) P-C4' energy: -146.440 flat angles C4'-P-C4' energy: -162.759 flat angles P-C4'-P energy: -113.727 tors. eta vs tors. theta energy: -206.451 Dist. restrs. and SS energy: 7.270 (S_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: 33 Temperature: 0.950000 Total energy: -2516.358001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.358001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.508387 (E_RNA) where: Base-Base interactions energy: -1724.981 where: short stacking energy: -751.361 Base-Backbone interact. energy: -2.912 local terms energy: -792.615238 where: bonds (distance) C4'-P energy: -141.390 bonds (distance) P-C4' energy: -158.422 flat angles C4'-P-C4' energy: -157.168 flat angles P-C4'-P energy: -122.316 tors. eta vs tors. theta energy: -213.320 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: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -2383.833435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.833435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.697382 (E_RNA) where: Base-Base interactions energy: -1624.064 where: short stacking energy: -666.756 Base-Backbone interact. energy: 1.510 local terms energy: -768.142828 where: bonds (distance) C4'-P energy: -143.476 bonds (distance) P-C4' energy: -155.404 flat angles C4'-P-C4' energy: -171.852 flat angles P-C4'-P energy: -103.498 tors. eta vs tors. theta energy: -193.913 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: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -2365.875666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.875666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.455395 (E_RNA) where: Base-Base interactions energy: -1656.779 where: short stacking energy: -683.121 Base-Backbone interact. energy: -2.738 local terms energy: -709.938299 where: bonds (distance) C4'-P energy: -133.374 bonds (distance) P-C4' energy: -139.626 flat angles C4'-P-C4' energy: -157.061 flat angles P-C4'-P energy: -88.360 tors. eta vs tors. theta energy: -191.517 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -2234.395602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.395602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.562033 (E_RNA) where: Base-Base interactions energy: -1529.116 where: short stacking energy: -645.968 Base-Backbone interact. energy: -2.198 local terms energy: -705.247206 where: bonds (distance) C4'-P energy: -125.967 bonds (distance) P-C4' energy: -129.527 flat angles C4'-P-C4' energy: -166.976 flat angles P-C4'-P energy: -105.143 tors. eta vs tors. theta energy: -177.634 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: 6, replica: 4 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -2072.636177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.636177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.064543 (E_RNA) where: Base-Base interactions energy: -1444.607 where: short stacking energy: -596.475 Base-Backbone interact. energy: 0.136 local terms energy: -638.594053 where: bonds (distance) C4'-P energy: -136.034 bonds (distance) P-C4' energy: -126.189 flat angles C4'-P-C4' energy: -134.368 flat angles P-C4'-P energy: -85.199 tors. eta vs tors. theta energy: -156.804 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: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -2127.599380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.599380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.781436 (E_RNA) where: Base-Base interactions energy: -1507.048 where: short stacking energy: -607.637 Base-Backbone interact. energy: -2.811 local terms energy: -619.923042 where: bonds (distance) C4'-P energy: -110.374 bonds (distance) P-C4' energy: -136.753 flat angles C4'-P-C4' energy: -133.821 flat angles P-C4'-P energy: -80.909 tors. eta vs tors. theta energy: -158.066 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: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -2036.349308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.349308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.477223 (E_RNA) where: Base-Base interactions energy: -1416.581 where: short stacking energy: -580.569 Base-Backbone interact. energy: -3.791 local terms energy: -622.105207 where: bonds (distance) C4'-P energy: -124.019 bonds (distance) P-C4' energy: -116.449 flat angles C4'-P-C4' energy: -144.649 flat angles P-C4'-P energy: -77.635 tors. eta vs tors. theta energy: -159.354 Dist. restrs. and SS energy: 6.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1841.094766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.094766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.091298 (E_RNA) where: Base-Base interactions energy: -1278.086 where: short stacking energy: -513.575 Base-Backbone interact. energy: 1.406 local terms energy: -589.411474 where: bonds (distance) C4'-P energy: -131.509 bonds (distance) P-C4' energy: -127.244 flat angles C4'-P-C4' energy: -139.713 flat angles P-C4'-P energy: -73.050 tors. eta vs tors. theta energy: -117.896 Dist. restrs. and SS energy: 24.997 (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: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1765.149388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.149388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.525326 (E_RNA) where: Base-Base interactions energy: -1249.024 where: short stacking energy: -495.943 Base-Backbone interact. energy: -3.451 local terms energy: -524.050714 where: bonds (distance) C4'-P energy: -89.814 bonds (distance) P-C4' energy: -104.512 flat angles C4'-P-C4' energy: -121.294 flat angles P-C4'-P energy: -75.282 tors. eta vs tors. theta energy: -133.149 Dist. restrs. and SS energy: 11.376 (S_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: 34 Temperature: 0.900000 Total energy: -2593.203371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.203371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.377559 (E_RNA) where: Base-Base interactions energy: -1807.148 where: short stacking energy: -775.981 Base-Backbone interact. energy: -0.595 local terms energy: -787.634499 where: bonds (distance) C4'-P energy: -146.978 bonds (distance) P-C4' energy: -143.175 flat angles C4'-P-C4' energy: -171.908 flat angles P-C4'-P energy: -112.805 tors. eta vs tors. theta energy: -212.769 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2473.013089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.013089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.316856 (E_RNA) where: Base-Base interactions energy: -1677.229 where: short stacking energy: -731.657 Base-Backbone interact. energy: -1.650 local terms energy: -796.437812 where: bonds (distance) C4'-P energy: -147.722 bonds (distance) P-C4' energy: -157.516 flat angles C4'-P-C4' energy: -171.166 flat angles P-C4'-P energy: -114.575 tors. eta vs tors. theta energy: -205.458 Dist. restrs. and SS energy: 2.304 (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: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -2448.988353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.988353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.008292 (E_RNA) where: Base-Base interactions energy: -1684.915 where: short stacking energy: -716.419 Base-Backbone interact. energy: -0.764 local terms energy: -764.329556 where: bonds (distance) C4'-P energy: -140.151 bonds (distance) P-C4' energy: -156.894 flat angles C4'-P-C4' energy: -164.272 flat angles P-C4'-P energy: -103.187 tors. eta vs tors. theta energy: -199.825 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: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -2331.568191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.568191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.636125 (E_RNA) where: Base-Base interactions energy: -1618.838 where: short stacking energy: -702.603 Base-Backbone interact. energy: 1.723 local terms energy: -722.521433 where: bonds (distance) C4'-P energy: -134.124 bonds (distance) P-C4' energy: -140.924 flat angles C4'-P-C4' energy: -158.601 flat angles P-C4'-P energy: -91.976 tors. eta vs tors. theta energy: -196.896 Dist. restrs. and SS energy: 8.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -2248.792670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.792670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.191371 (E_RNA) where: Base-Base interactions energy: -1526.818 where: short stacking energy: -658.954 Base-Backbone interact. energy: -0.617 local terms energy: -724.756391 where: bonds (distance) C4'-P energy: -149.504 bonds (distance) P-C4' energy: -138.165 flat angles C4'-P-C4' energy: -151.404 flat angles P-C4'-P energy: -103.365 tors. eta vs tors. theta energy: -182.319 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -2136.661847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.661847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.434748 (E_RNA) where: Base-Base interactions energy: -1494.636 where: short stacking energy: -616.311 Base-Backbone interact. energy: 1.202 local terms energy: -650.000986 where: bonds (distance) C4'-P energy: -128.370 bonds (distance) P-C4' energy: -118.795 flat angles C4'-P-C4' energy: -148.467 flat angles P-C4'-P energy: -104.266 tors. eta vs tors. theta energy: -150.104 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: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -2057.772058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.772058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.676386 (E_RNA) where: Base-Base interactions energy: -1430.412 where: short stacking energy: -588.402 Base-Backbone interact. energy: -1.045 local terms energy: -629.219119 where: bonds (distance) C4'-P energy: -116.561 bonds (distance) P-C4' energy: -134.952 flat angles C4'-P-C4' energy: -145.674 flat angles P-C4'-P energy: -81.509 tors. eta vs tors. theta energy: -150.524 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: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -2028.218086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.218086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.513088 (E_RNA) where: Base-Base interactions energy: -1421.787 where: short stacking energy: -569.852 Base-Backbone interact. energy: 0.289 local terms energy: -612.015287 where: bonds (distance) C4'-P energy: -118.903 bonds (distance) P-C4' energy: -133.835 flat angles C4'-P-C4' energy: -131.050 flat angles P-C4'-P energy: -77.461 tors. eta vs tors. theta energy: -150.766 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: 9, replica: 10 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1888.674446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.674446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.789280 (E_RNA) where: Base-Base interactions energy: -1315.275 where: short stacking energy: -545.111 Base-Backbone interact. energy: 0.420 local terms energy: -579.935167 where: bonds (distance) C4'-P energy: -128.086 bonds (distance) P-C4' energy: -106.119 flat angles C4'-P-C4' energy: -129.421 flat angles P-C4'-P energy: -68.995 tors. eta vs tors. theta energy: -147.314 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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1777.594493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.594493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.916220 (E_RNA) where: Base-Base interactions energy: -1246.851 where: short stacking energy: -503.338 Base-Backbone interact. energy: 1.361 local terms energy: -543.425959 where: bonds (distance) C4'-P energy: -112.661 bonds (distance) P-C4' energy: -106.015 flat angles C4'-P-C4' energy: -128.971 flat angles P-C4'-P energy: -75.014 tors. eta vs tors. theta energy: -120.765 Dist. restrs. and SS energy: 11.322 (S_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: 35 Temperature: 0.900000 Total energy: -2618.242645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.242645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.839216 (E_RNA) where: Base-Base interactions energy: -1799.732 where: short stacking energy: -773.957 Base-Backbone interact. energy: -3.326 local terms energy: -816.780385 where: bonds (distance) C4'-P energy: -149.429 bonds (distance) P-C4' energy: -160.207 flat angles C4'-P-C4' energy: -174.693 flat angles P-C4'-P energy: -115.693 tors. eta vs tors. theta energy: -216.758 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: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2473.931725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.931725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.028776 (E_RNA) where: Base-Base interactions energy: -1710.689 where: short stacking energy: -737.131 Base-Backbone interact. energy: 6.024 local terms energy: -775.364048 where: bonds (distance) C4'-P energy: -147.254 bonds (distance) P-C4' energy: -141.931 flat angles C4'-P-C4' energy: -174.651 flat angles P-C4'-P energy: -106.003 tors. eta vs tors. theta energy: -205.525 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: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -2441.586483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.586483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.658884 (E_RNA) where: Base-Base interactions energy: -1666.363 where: short stacking energy: -725.530 Base-Backbone interact. energy: -4.437 local terms energy: -772.859338 where: bonds (distance) C4'-P energy: -135.287 bonds (distance) P-C4' energy: -149.123 flat angles C4'-P-C4' energy: -164.950 flat angles P-C4'-P energy: -113.081 tors. eta vs tors. theta energy: -210.418 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -2333.971892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.971892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.269434 (E_RNA) where: Base-Base interactions energy: -1609.733 where: short stacking energy: -690.402 Base-Backbone interact. energy: 1.061 local terms energy: -729.597883 where: bonds (distance) C4'-P energy: -119.708 bonds (distance) P-C4' energy: -149.356 flat angles C4'-P-C4' energy: -144.181 flat angles P-C4'-P energy: -109.430 tors. eta vs tors. theta energy: -206.923 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -2222.413886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.413886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.311457 (E_RNA) where: Base-Base interactions energy: -1542.354 where: short stacking energy: -630.236 Base-Backbone interact. energy: 4.955 local terms energy: -687.912506 where: bonds (distance) C4'-P energy: -122.025 bonds (distance) P-C4' energy: -153.899 flat angles C4'-P-C4' energy: -151.608 flat angles P-C4'-P energy: -95.883 tors. eta vs tors. theta energy: -164.499 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -2118.655258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.655258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.927343 (E_RNA) where: Base-Base interactions energy: -1473.706 where: short stacking energy: -583.035 Base-Backbone interact. energy: 0.896 local terms energy: -653.117781 where: bonds (distance) C4'-P energy: -130.355 bonds (distance) P-C4' energy: -139.182 flat angles C4'-P-C4' energy: -150.648 flat angles P-C4'-P energy: -84.976 tors. eta vs tors. theta energy: -147.957 Dist. restrs. and SS energy: 7.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -2097.645754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.645754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.328946 (E_RNA) where: Base-Base interactions energy: -1465.247 where: short stacking energy: -607.616 Base-Backbone interact. energy: 1.393 local terms energy: -639.474834 where: bonds (distance) C4'-P energy: -121.798 bonds (distance) P-C4' energy: -114.332 flat angles C4'-P-C4' energy: -157.898 flat angles P-C4'-P energy: -96.594 tors. eta vs tors. theta energy: -148.853 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1996.226909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.226909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.312231 (E_RNA) where: Base-Base interactions energy: -1398.970 where: short stacking energy: -577.678 Base-Backbone interact. energy: -1.103 local terms energy: -599.239065 where: bonds (distance) C4'-P energy: -123.392 bonds (distance) P-C4' energy: -133.202 flat angles C4'-P-C4' energy: -113.419 flat angles P-C4'-P energy: -77.796 tors. eta vs tors. theta energy: -151.429 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: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1803.190575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.190575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.339391 (E_RNA) where: Base-Base interactions energy: -1249.150 where: short stacking energy: -498.044 Base-Backbone interact. energy: -1.740 local terms energy: -566.448854 where: bonds (distance) C4'-P energy: -120.825 bonds (distance) P-C4' energy: -136.422 flat angles C4'-P-C4' energy: -118.604 flat angles P-C4'-P energy: -66.744 tors. eta vs tors. theta energy: -123.853 Dist. restrs. and SS energy: 14.149 (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: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1828.145776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.145776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.989613 (E_RNA) where: Base-Base interactions energy: -1276.858 where: short stacking energy: -512.403 Base-Backbone interact. energy: -4.100 local terms energy: -565.031540 where: bonds (distance) C4'-P energy: -115.810 bonds (distance) P-C4' energy: -101.601 flat angles C4'-P-C4' energy: -122.863 flat angles P-C4'-P energy: -89.157 tors. eta vs tors. theta energy: -135.600 Dist. restrs. and SS energy: 17.844 (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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2621.960195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.960195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.157714 (E_RNA) where: Base-Base interactions energy: -1853.171 where: short stacking energy: -780.982 Base-Backbone interact. energy: -4.336 local terms energy: -765.650204 where: bonds (distance) C4'-P energy: -130.526 bonds (distance) P-C4' energy: -145.222 flat angles C4'-P-C4' energy: -165.057 flat angles P-C4'-P energy: -117.609 tors. eta vs tors. theta energy: -207.236 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2490.352437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.352437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.630178 (E_RNA) where: Base-Base interactions energy: -1748.523 where: short stacking energy: -769.418 Base-Backbone interact. energy: -0.532 local terms energy: -742.575196 where: bonds (distance) C4'-P energy: -132.324 bonds (distance) P-C4' energy: -126.894 flat angles C4'-P-C4' energy: -166.088 flat angles P-C4'-P energy: -104.665 tors. eta vs tors. theta energy: -212.604 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -2445.957116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.957116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.853897 (E_RNA) where: Base-Base interactions energy: -1680.708 where: short stacking energy: -722.797 Base-Backbone interact. energy: -3.686 local terms energy: -763.459643 where: bonds (distance) C4'-P energy: -158.986 bonds (distance) P-C4' energy: -136.859 flat angles C4'-P-C4' energy: -156.492 flat angles P-C4'-P energy: -105.132 tors. eta vs tors. theta energy: -205.991 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -2303.460357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.460357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.422659 (E_RNA) where: Base-Base interactions energy: -1595.429 where: short stacking energy: -650.952 Base-Backbone interact. energy: -0.967 local terms energy: -715.026195 where: bonds (distance) C4'-P energy: -147.344 bonds (distance) P-C4' energy: -140.586 flat angles C4'-P-C4' energy: -138.236 flat angles P-C4'-P energy: -100.307 tors. eta vs tors. theta energy: -188.553 Dist. restrs. and SS energy: 7.962 (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: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -2223.948250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.948250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.695839 (E_RNA) where: Base-Base interactions energy: -1524.337 where: short stacking energy: -634.218 Base-Backbone interact. energy: -0.916 local terms energy: -705.442852 where: bonds (distance) C4'-P energy: -124.293 bonds (distance) P-C4' energy: -138.632 flat angles C4'-P-C4' energy: -153.720 flat angles P-C4'-P energy: -103.883 tors. eta vs tors. theta energy: -184.914 Dist. restrs. and SS energy: 6.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -2188.029225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.029225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.725753 (E_RNA) where: Base-Base interactions energy: -1510.829 where: short stacking energy: -629.894 Base-Backbone interact. energy: -0.176 local terms energy: -678.720956 where: bonds (distance) C4'-P energy: -115.557 bonds (distance) P-C4' energy: -152.156 flat angles C4'-P-C4' energy: -149.737 flat angles P-C4'-P energy: -107.051 tors. eta vs tors. theta energy: -154.220 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -2045.120364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.120364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.572712 (E_RNA) where: Base-Base interactions energy: -1423.018 where: short stacking energy: -593.373 Base-Backbone interact. energy: -2.871 local terms energy: -621.683536 where: bonds (distance) C4'-P energy: -118.971 bonds (distance) P-C4' energy: -120.639 flat angles C4'-P-C4' energy: -146.313 flat angles P-C4'-P energy: -84.203 tors. eta vs tors. theta energy: -151.557 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -2009.999568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.999568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.474543 (E_RNA) where: Base-Base interactions energy: -1409.438 where: short stacking energy: -572.468 Base-Backbone interact. energy: 2.819 local terms energy: -608.855565 where: bonds (distance) C4'-P energy: -122.343 bonds (distance) P-C4' energy: -122.821 flat angles C4'-P-C4' energy: -139.960 flat angles P-C4'-P energy: -76.328 tors. eta vs tors. theta energy: -147.404 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1886.442756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.442756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.980805 (E_RNA) where: Base-Base interactions energy: -1308.382 where: short stacking energy: -508.137 Base-Backbone interact. energy: 3.806 local terms energy: -589.404309 where: bonds (distance) C4'-P energy: -126.972 bonds (distance) P-C4' energy: -121.704 flat angles C4'-P-C4' energy: -115.046 flat angles P-C4'-P energy: -96.960 tors. eta vs tors. theta energy: -128.722 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1761.801085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.801085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.029383 (E_RNA) where: Base-Base interactions energy: -1205.992 where: short stacking energy: -482.252 Base-Backbone interact. energy: 1.855 local terms energy: -575.892636 where: bonds (distance) C4'-P energy: -129.993 bonds (distance) P-C4' energy: -123.398 flat angles C4'-P-C4' energy: -134.166 flat angles P-C4'-P energy: -75.467 tors. eta vs tors. theta energy: -112.868 Dist. restrs. and SS energy: 18.228 (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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2611.018672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.018672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.273001 (E_RNA) where: Base-Base interactions energy: -1817.002 where: short stacking energy: -775.074 Base-Backbone interact. energy: -4.064 local terms energy: -792.206904 where: bonds (distance) C4'-P energy: -151.035 bonds (distance) P-C4' energy: -142.403 flat angles C4'-P-C4' energy: -175.725 flat angles P-C4'-P energy: -110.489 tors. eta vs tors. theta energy: -212.555 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: 2, replica: 5 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2498.297585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.297585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.227706 (E_RNA) where: Base-Base interactions energy: -1727.286 where: short stacking energy: -741.615 Base-Backbone interact. energy: -2.159 local terms energy: -769.783017 where: bonds (distance) C4'-P energy: -144.494 bonds (distance) P-C4' energy: -138.203 flat angles C4'-P-C4' energy: -174.461 flat angles P-C4'-P energy: -102.525 tors. eta vs tors. theta energy: -210.100 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -2384.919426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.919426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.437313 (E_RNA) where: Base-Base interactions energy: -1622.343 where: short stacking energy: -725.704 Base-Backbone interact. energy: -2.988 local terms energy: -761.106503 where: bonds (distance) C4'-P energy: -128.969 bonds (distance) P-C4' energy: -149.514 flat angles C4'-P-C4' energy: -177.011 flat angles P-C4'-P energy: -109.302 tors. eta vs tors. theta energy: -196.311 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -2331.748742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.748742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.679699 (E_RNA) where: Base-Base interactions energy: -1625.365 where: short stacking energy: -653.127 Base-Backbone interact. energy: -2.471 local terms energy: -710.844078 where: bonds (distance) C4'-P energy: -126.517 bonds (distance) P-C4' energy: -146.195 flat angles C4'-P-C4' energy: -156.204 flat angles P-C4'-P energy: -94.126 tors. eta vs tors. theta energy: -187.802 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: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -2258.402377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.402377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.837852 (E_RNA) where: Base-Base interactions energy: -1579.855 where: short stacking energy: -641.275 Base-Backbone interact. energy: 5.762 local terms energy: -691.745282 where: bonds (distance) C4'-P energy: -137.400 bonds (distance) P-C4' energy: -123.769 flat angles C4'-P-C4' energy: -151.065 flat angles P-C4'-P energy: -105.792 tors. eta vs tors. theta energy: -173.718 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: 6, replica: 7 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -2157.371757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.371757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.658505 (E_RNA) where: Base-Base interactions energy: -1497.102 where: short stacking energy: -617.546 Base-Backbone interact. energy: 0.628 local terms energy: -663.185112 where: bonds (distance) C4'-P energy: -132.750 bonds (distance) P-C4' energy: -127.081 flat angles C4'-P-C4' energy: -143.538 flat angles P-C4'-P energy: -91.859 tors. eta vs tors. theta energy: -167.956 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -2132.109327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.109327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.612981 (E_RNA) where: Base-Base interactions energy: -1494.123 where: short stacking energy: -608.209 Base-Backbone interact. energy: 0.483 local terms energy: -641.972894 where: bonds (distance) C4'-P energy: -112.031 bonds (distance) P-C4' energy: -123.795 flat angles C4'-P-C4' energy: -151.638 flat angles P-C4'-P energy: -81.421 tors. eta vs tors. theta energy: -173.087 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: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1991.429487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.429487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.967157 (E_RNA) where: Base-Base interactions energy: -1355.537 where: short stacking energy: -577.084 Base-Backbone interact. energy: 2.811 local terms energy: -642.241594 where: bonds (distance) C4'-P energy: -135.582 bonds (distance) P-C4' energy: -129.832 flat angles C4'-P-C4' energy: -138.042 flat angles P-C4'-P energy: -101.240 tors. eta vs tors. theta energy: -137.545 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: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1892.650963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.650963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.582502 (E_RNA) where: Base-Base interactions energy: -1307.898 where: short stacking energy: -515.400 Base-Backbone interact. energy: -1.645 local terms energy: -591.039680 where: bonds (distance) C4'-P energy: -111.024 bonds (distance) P-C4' energy: -119.604 flat angles C4'-P-C4' energy: -130.623 flat angles P-C4'-P energy: -90.922 tors. eta vs tors. theta energy: -138.866 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1770.864774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.864774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.172863 (E_RNA) where: Base-Base interactions energy: -1246.822 where: short stacking energy: -491.769 Base-Backbone interact. energy: 1.565 local terms energy: -538.916139 where: bonds (distance) C4'-P energy: -110.206 bonds (distance) P-C4' energy: -115.562 flat angles C4'-P-C4' energy: -126.149 flat angles P-C4'-P energy: -66.705 tors. eta vs tors. theta energy: -120.293 Dist. restrs. and SS energy: 13.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2633.161056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.161056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.134190 (E_RNA) where: Base-Base interactions energy: -1831.649 where: short stacking energy: -790.071 Base-Backbone interact. energy: -2.577 local terms energy: -800.908417 where: bonds (distance) C4'-P energy: -159.246 bonds (distance) P-C4' energy: -145.305 flat angles C4'-P-C4' energy: -165.325 flat angles P-C4'-P energy: -119.389 tors. eta vs tors. theta energy: -211.644 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: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2513.155894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.155894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.301313 (E_RNA) where: Base-Base interactions energy: -1725.786 where: short stacking energy: -763.577 Base-Backbone interact. energy: -2.254 local terms energy: -788.260784 where: bonds (distance) C4'-P energy: -156.665 bonds (distance) P-C4' energy: -136.380 flat angles C4'-P-C4' energy: -167.423 flat angles P-C4'-P energy: -112.354 tors. eta vs tors. theta energy: -215.439 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -2406.196380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.196380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.915769 (E_RNA) where: Base-Base interactions energy: -1667.960 where: short stacking energy: -695.246 Base-Backbone interact. energy: 0.609 local terms energy: -740.564873 where: bonds (distance) C4'-P energy: -124.025 bonds (distance) P-C4' energy: -137.847 flat angles C4'-P-C4' energy: -169.317 flat angles P-C4'-P energy: -112.520 tors. eta vs tors. theta energy: -196.856 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -2318.949705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.949705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.991345 (E_RNA) where: Base-Base interactions energy: -1605.961 where: short stacking energy: -665.056 Base-Backbone interact. energy: -3.401 local terms energy: -715.628948 where: bonds (distance) C4'-P energy: -137.831 bonds (distance) P-C4' energy: -143.377 flat angles C4'-P-C4' energy: -155.871 flat angles P-C4'-P energy: -98.791 tors. eta vs tors. theta energy: -179.759 Dist. restrs. and SS energy: 6.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -2223.190816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.190816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.074671 (E_RNA) where: Base-Base interactions energy: -1531.303 where: short stacking energy: -614.016 Base-Backbone interact. energy: -5.866 local terms energy: -695.905817 where: bonds (distance) C4'-P energy: -132.283 bonds (distance) P-C4' energy: -125.958 flat angles C4'-P-C4' energy: -161.013 flat angles P-C4'-P energy: -99.500 tors. eta vs tors. theta energy: -177.151 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: 6, replica: 7 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -2163.506303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.506303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.592801 (E_RNA) where: Base-Base interactions energy: -1496.463 where: short stacking energy: -605.313 Base-Backbone interact. energy: -2.571 local terms energy: -667.559008 where: bonds (distance) C4'-P energy: -135.990 bonds (distance) P-C4' energy: -131.869 flat angles C4'-P-C4' energy: -134.637 flat angles P-C4'-P energy: -108.168 tors. eta vs tors. theta energy: -156.895 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: 7, replica: 6 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -2137.165789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.165789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.232527 (E_RNA) where: Base-Base interactions energy: -1496.702 where: short stacking energy: -615.342 Base-Backbone interact. energy: -0.216 local terms energy: -642.314155 where: bonds (distance) C4'-P energy: -129.055 bonds (distance) P-C4' energy: -121.025 flat angles C4'-P-C4' energy: -133.874 flat angles P-C4'-P energy: -91.981 tors. eta vs tors. theta energy: -166.380 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -2028.206845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.206845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.771723 (E_RNA) where: Base-Base interactions energy: -1407.533 where: short stacking energy: -565.283 Base-Backbone interact. energy: 2.513 local terms energy: -627.752093 where: bonds (distance) C4'-P energy: -112.977 bonds (distance) P-C4' energy: -107.654 flat angles C4'-P-C4' energy: -142.819 flat angles P-C4'-P energy: -100.824 tors. eta vs tors. theta energy: -163.478 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: 2 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1930.073941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.073941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.934002 (E_RNA) where: Base-Base interactions energy: -1341.902 where: short stacking energy: -541.135 Base-Backbone interact. energy: 0.742 local terms energy: -591.774216 where: bonds (distance) C4'-P energy: -102.322 bonds (distance) P-C4' energy: -129.335 flat angles C4'-P-C4' energy: -131.409 flat angles P-C4'-P energy: -88.334 tors. eta vs tors. theta energy: -140.374 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1780.152279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.152279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.975771 (E_RNA) where: Base-Base interactions energy: -1263.001 where: short stacking energy: -504.321 Base-Backbone interact. energy: -1.071 local terms energy: -529.903602 where: bonds (distance) C4'-P energy: -110.253 bonds (distance) P-C4' energy: -129.668 flat angles C4'-P-C4' energy: -108.281 flat angles P-C4'-P energy: -53.553 tors. eta vs tors. theta energy: -128.148 Dist. restrs. and SS energy: 13.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2619.580868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.580868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.435836 (E_RNA) where: Base-Base interactions energy: -1840.414 where: short stacking energy: -783.637 Base-Backbone interact. energy: -0.036 local terms energy: -780.985388 where: bonds (distance) C4'-P energy: -139.621 bonds (distance) P-C4' energy: -153.866 flat angles C4'-P-C4' energy: -160.600 flat angles P-C4'-P energy: -115.845 tors. eta vs tors. theta energy: -211.053 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2512.714983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.714983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.195961 (E_RNA) where: Base-Base interactions energy: -1748.991 where: short stacking energy: -734.536 Base-Backbone interact. energy: 0.704 local terms energy: -765.909208 where: bonds (distance) C4'-P energy: -144.623 bonds (distance) P-C4' energy: -131.065 flat angles C4'-P-C4' energy: -179.072 flat angles P-C4'-P energy: -97.995 tors. eta vs tors. theta energy: -213.155 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: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -2449.684622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.684622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.463535 (E_RNA) where: Base-Base interactions energy: -1658.285 where: short stacking energy: -718.699 Base-Backbone interact. energy: -2.426 local terms energy: -790.752412 where: bonds (distance) C4'-P energy: -163.243 bonds (distance) P-C4' energy: -141.115 flat angles C4'-P-C4' energy: -162.067 flat angles P-C4'-P energy: -111.470 tors. eta vs tors. theta energy: -212.859 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -2346.368354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.368354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.904086 (E_RNA) where: Base-Base interactions energy: -1658.139 where: short stacking energy: -710.234 Base-Backbone interact. energy: 1.067 local terms energy: -694.832566 where: bonds (distance) C4'-P energy: -126.156 bonds (distance) P-C4' energy: -131.155 flat angles C4'-P-C4' energy: -162.819 flat angles P-C4'-P energy: -82.314 tors. eta vs tors. theta energy: -192.388 Dist. restrs. and SS energy: 5.536 (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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -2230.243404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.243404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.911756 (E_RNA) where: Base-Base interactions energy: -1530.558 where: short stacking energy: -613.389 Base-Backbone interact. energy: -7.007 local terms energy: -698.346803 where: bonds (distance) C4'-P energy: -132.785 bonds (distance) P-C4' energy: -145.505 flat angles C4'-P-C4' energy: -154.416 flat angles P-C4'-P energy: -92.972 tors. eta vs tors. theta energy: -172.668 Dist. restrs. and SS energy: 5.668 (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: 7 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -2180.635364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.635364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.188759 (E_RNA) where: Base-Base interactions energy: -1494.868 where: short stacking energy: -621.674 Base-Backbone interact. energy: -4.105 local terms energy: -683.215560 where: bonds (distance) C4'-P energy: -130.489 bonds (distance) P-C4' energy: -137.413 flat angles C4'-P-C4' energy: -140.645 flat angles P-C4'-P energy: -99.940 tors. eta vs tors. theta energy: -174.729 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -2123.407654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.407654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.075716 (E_RNA) where: Base-Base interactions energy: -1466.461 where: short stacking energy: -575.119 Base-Backbone interact. energy: -0.776 local terms energy: -659.839140 where: bonds (distance) C4'-P energy: -124.877 bonds (distance) P-C4' energy: -131.434 flat angles C4'-P-C4' energy: -143.857 flat angles P-C4'-P energy: -90.783 tors. eta vs tors. theta energy: -168.887 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -2003.917483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.917483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.586394 (E_RNA) where: Base-Base interactions energy: -1405.947 where: short stacking energy: -577.601 Base-Backbone interact. energy: 2.957 local terms energy: -604.596237 where: bonds (distance) C4'-P energy: -108.625 bonds (distance) P-C4' energy: -122.076 flat angles C4'-P-C4' energy: -126.713 flat angles P-C4'-P energy: -95.191 tors. eta vs tors. theta energy: -151.990 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: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1991.416977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.416977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.531864 (E_RNA) where: Base-Base interactions energy: -1365.028 where: short stacking energy: -592.828 Base-Backbone interact. energy: 2.444 local terms energy: -633.948372 where: bonds (distance) C4'-P energy: -115.923 bonds (distance) P-C4' energy: -129.537 flat angles C4'-P-C4' energy: -144.401 flat angles P-C4'-P energy: -79.805 tors. eta vs tors. theta energy: -164.282 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: 10, replica: 10 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1790.371998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.371998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.145795 (E_RNA) where: Base-Base interactions energy: -1267.025 where: short stacking energy: -509.221 Base-Backbone interact. energy: -1.892 local terms energy: -533.228544 where: bonds (distance) C4'-P energy: -102.464 bonds (distance) P-C4' energy: -132.181 flat angles C4'-P-C4' energy: -127.404 flat angles P-C4'-P energy: -60.818 tors. eta vs tors. theta energy: -110.362 Dist. restrs. and SS energy: 11.774 (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: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -2591.818350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.818350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.537267 (E_RNA) where: Base-Base interactions energy: -1809.264 where: short stacking energy: -770.859 Base-Backbone interact. energy: -2.938 local terms energy: -781.335042 where: bonds (distance) C4'-P energy: -147.320 bonds (distance) P-C4' energy: -150.895 flat angles C4'-P-C4' energy: -168.457 flat angles P-C4'-P energy: -103.376 tors. eta vs tors. theta energy: -211.288 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2522.603396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.603396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.105140 (E_RNA) where: Base-Base interactions energy: -1751.107 where: short stacking energy: -742.881 Base-Backbone interact. energy: -6.080 local terms energy: -766.917896 where: bonds (distance) C4'-P energy: -130.870 bonds (distance) P-C4' energy: -152.241 flat angles C4'-P-C4' energy: -166.908 flat angles P-C4'-P energy: -99.252 tors. eta vs tors. theta energy: -217.648 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -2416.806497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.806497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.163237 (E_RNA) where: Base-Base interactions energy: -1670.375 where: short stacking energy: -704.380 Base-Backbone interact. energy: -3.153 local terms energy: -745.635504 where: bonds (distance) C4'-P energy: -137.219 bonds (distance) P-C4' energy: -137.578 flat angles C4'-P-C4' energy: -158.340 flat angles P-C4'-P energy: -107.989 tors. eta vs tors. theta energy: -204.511 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: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -2365.898404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.898404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.119451 (E_RNA) where: Base-Base interactions energy: -1639.399 where: short stacking energy: -667.872 Base-Backbone interact. energy: 2.640 local terms energy: -736.360830 where: bonds (distance) C4'-P energy: -151.796 bonds (distance) P-C4' energy: -130.331 flat angles C4'-P-C4' energy: -163.730 flat angles P-C4'-P energy: -114.825 tors. eta vs tors. theta energy: -175.679 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -2226.037061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.037061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.405045 (E_RNA) where: Base-Base interactions energy: -1575.855 where: short stacking energy: -648.383 Base-Backbone interact. energy: -4.086 local terms energy: -653.463488 where: bonds (distance) C4'-P energy: -117.004 bonds (distance) P-C4' energy: -144.215 flat angles C4'-P-C4' energy: -139.521 flat angles P-C4'-P energy: -73.340 tors. eta vs tors. theta energy: -179.384 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -2188.317724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.317724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.603175 (E_RNA) where: Base-Base interactions energy: -1465.479 where: short stacking energy: -608.286 Base-Backbone interact. energy: -2.876 local terms energy: -722.247843 where: bonds (distance) C4'-P energy: -161.268 bonds (distance) P-C4' energy: -135.193 flat angles C4'-P-C4' energy: -145.715 flat angles P-C4'-P energy: -106.538 tors. eta vs tors. theta energy: -173.534 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: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -2061.331532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.331532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.942065 (E_RNA) where: Base-Base interactions energy: -1432.907 where: short stacking energy: -594.693 Base-Backbone interact. energy: 3.529 local terms energy: -636.563914 where: bonds (distance) C4'-P energy: -115.573 bonds (distance) P-C4' energy: -107.400 flat angles C4'-P-C4' energy: -153.731 flat angles P-C4'-P energy: -98.515 tors. eta vs tors. theta energy: -161.345 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -2076.454841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.454841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.561718 (E_RNA) where: Base-Base interactions energy: -1470.241 where: short stacking energy: -588.883 Base-Backbone interact. energy: -0.641 local terms energy: -607.680211 where: bonds (distance) C4'-P energy: -121.325 bonds (distance) P-C4' energy: -119.881 flat angles C4'-P-C4' energy: -127.052 flat angles P-C4'-P energy: -85.097 tors. eta vs tors. theta energy: -154.326 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: 9, replica: 2 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1940.037459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.037459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.419889 (E_RNA) where: Base-Base interactions energy: -1378.914 where: short stacking energy: -575.485 Base-Backbone interact. energy: -0.745 local terms energy: -564.760453 where: bonds (distance) C4'-P energy: -90.393 bonds (distance) P-C4' energy: -132.168 flat angles C4'-P-C4' energy: -125.850 flat angles P-C4'-P energy: -65.998 tors. eta vs tors. theta energy: -150.352 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1787.638393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.638393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.756279 (E_RNA) where: Base-Base interactions energy: -1255.338 where: short stacking energy: -500.345 Base-Backbone interact. energy: -1.700 local terms energy: -539.718833 where: bonds (distance) C4'-P energy: -106.084 bonds (distance) P-C4' energy: -98.492 flat angles C4'-P-C4' energy: -122.684 flat angles P-C4'-P energy: -83.951 tors. eta vs tors. theta energy: -128.508 Dist. restrs. and SS energy: 9.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2569.456696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.456696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.552108 (E_RNA) where: Base-Base interactions energy: -1794.160 where: short stacking energy: -764.830 Base-Backbone interact. energy: -0.936 local terms energy: -777.456435 where: bonds (distance) C4'-P energy: -147.464 bonds (distance) P-C4' energy: -147.438 flat angles C4'-P-C4' energy: -162.203 flat angles P-C4'-P energy: -116.612 tors. eta vs tors. theta energy: -203.740 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: 2, replica: 5 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2551.743358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.743358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.594705 (E_RNA) where: Base-Base interactions energy: -1762.736 where: short stacking energy: -727.487 Base-Backbone interact. energy: -3.859 local terms energy: -786.999457 where: bonds (distance) C4'-P energy: -141.245 bonds (distance) P-C4' energy: -146.027 flat angles C4'-P-C4' energy: -172.702 flat angles P-C4'-P energy: -108.860 tors. eta vs tors. theta energy: -218.165 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -2437.432710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.432710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.662578 (E_RNA) where: Base-Base interactions energy: -1660.221 where: short stacking energy: -741.302 Base-Backbone interact. energy: -4.087 local terms energy: -775.354614 where: bonds (distance) C4'-P energy: -147.315 bonds (distance) P-C4' energy: -145.568 flat angles C4'-P-C4' energy: -169.882 flat angles P-C4'-P energy: -102.946 tors. eta vs tors. theta energy: -209.644 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: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -2326.818425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.818425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.209758 (E_RNA) where: Base-Base interactions energy: -1595.528 where: short stacking energy: -660.861 Base-Backbone interact. energy: -4.833 local terms energy: -728.847971 where: bonds (distance) C4'-P energy: -131.985 bonds (distance) P-C4' energy: -154.274 flat angles C4'-P-C4' energy: -156.863 flat angles P-C4'-P energy: -104.471 tors. eta vs tors. theta energy: -181.255 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: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -2277.400771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.400771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2281.787282 (E_RNA) where: Base-Base interactions energy: -1588.136 where: short stacking energy: -653.693 Base-Backbone interact. energy: -6.311 local terms energy: -687.340353 where: bonds (distance) C4'-P energy: -127.054 bonds (distance) P-C4' energy: -139.526 flat angles C4'-P-C4' energy: -154.880 flat angles P-C4'-P energy: -86.590 tors. eta vs tors. theta energy: -179.291 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: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -2232.119546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.119546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.587057 (E_RNA) where: Base-Base interactions energy: -1537.233 where: short stacking energy: -640.412 Base-Backbone interact. energy: -1.591 local terms energy: -695.763379 where: bonds (distance) C4'-P energy: -125.777 bonds (distance) P-C4' energy: -122.722 flat angles C4'-P-C4' energy: -144.403 flat angles P-C4'-P energy: -109.354 tors. eta vs tors. theta energy: -193.507 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: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -2043.831814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.831814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.361189 (E_RNA) where: Base-Base interactions energy: -1433.176 where: short stacking energy: -599.433 Base-Backbone interact. energy: -1.354 local terms energy: -612.830683 where: bonds (distance) C4'-P energy: -120.587 bonds (distance) P-C4' energy: -107.675 flat angles C4'-P-C4' energy: -138.640 flat angles P-C4'-P energy: -90.305 tors. eta vs tors. theta energy: -155.624 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: 8, replica: 2 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -2007.073343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.073343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.707672 (E_RNA) where: Base-Base interactions energy: -1393.398 where: short stacking energy: -570.351 Base-Backbone interact. energy: 8.575 local terms energy: -624.884707 where: bonds (distance) C4'-P energy: -120.740 bonds (distance) P-C4' energy: -120.387 flat angles C4'-P-C4' energy: -131.658 flat angles P-C4'-P energy: -97.781 tors. eta vs tors. theta energy: -154.318 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1955.142548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.142548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.481948 (E_RNA) where: Base-Base interactions energy: -1358.404 where: short stacking energy: -554.156 Base-Backbone interact. energy: -3.876 local terms energy: -598.202010 where: bonds (distance) C4'-P energy: -123.241 bonds (distance) P-C4' energy: -107.152 flat angles C4'-P-C4' energy: -139.746 flat angles P-C4'-P energy: -84.714 tors. eta vs tors. theta energy: -143.350 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1817.622518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.622518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.655684 (E_RNA) where: Base-Base interactions energy: -1244.586 where: short stacking energy: -500.941 Base-Backbone interact. energy: -0.279 local terms energy: -582.790674 where: bonds (distance) C4'-P energy: -130.221 bonds (distance) P-C4' energy: -130.443 flat angles C4'-P-C4' energy: -113.108 flat angles P-C4'-P energy: -71.378 tors. eta vs tors. theta energy: -137.640 Dist. restrs. and SS energy: 10.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2576.780385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.780385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.209245 (E_RNA) where: Base-Base interactions energy: -1804.035 where: short stacking energy: -770.757 Base-Backbone interact. energy: -3.468 local terms energy: -770.706167 where: bonds (distance) C4'-P energy: -141.094 bonds (distance) P-C4' energy: -150.414 flat angles C4'-P-C4' energy: -165.368 flat angles P-C4'-P energy: -111.245 tors. eta vs tors. theta energy: -202.585 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2532.961826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.961826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.821759 (E_RNA) where: Base-Base interactions energy: -1732.598 where: short stacking energy: -744.136 Base-Backbone interact. energy: 0.193 local terms energy: -802.417204 where: bonds (distance) C4'-P energy: -142.017 bonds (distance) P-C4' energy: -149.967 flat angles C4'-P-C4' energy: -175.330 flat angles P-C4'-P energy: -120.378 tors. eta vs tors. theta energy: -214.725 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -2437.749093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.749093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.718912 (E_RNA) where: Base-Base interactions energy: -1663.465 where: short stacking energy: -730.373 Base-Backbone interact. energy: -2.387 local terms energy: -773.867047 where: bonds (distance) C4'-P energy: -137.919 bonds (distance) P-C4' energy: -153.200 flat angles C4'-P-C4' energy: -168.487 flat angles P-C4'-P energy: -111.009 tors. eta vs tors. theta energy: -203.252 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -2306.328805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.328805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.259865 (E_RNA) where: Base-Base interactions energy: -1589.560 where: short stacking energy: -685.199 Base-Backbone interact. energy: -1.967 local terms energy: -719.732080 where: bonds (distance) C4'-P energy: -121.767 bonds (distance) P-C4' energy: -145.341 flat angles C4'-P-C4' energy: -154.321 flat angles P-C4'-P energy: -101.636 tors. eta vs tors. theta energy: -196.667 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: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -2274.241927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.241927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.322876 (E_RNA) where: Base-Base interactions energy: -1571.577 where: short stacking energy: -658.606 Base-Backbone interact. energy: -0.419 local terms energy: -704.326691 where: bonds (distance) C4'-P energy: -145.678 bonds (distance) P-C4' energy: -124.538 flat angles C4'-P-C4' energy: -161.737 flat angles P-C4'-P energy: -92.896 tors. eta vs tors. theta energy: -179.477 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -2171.552838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.552838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.686954 (E_RNA) where: Base-Base interactions energy: -1494.688 where: short stacking energy: -597.805 Base-Backbone interact. energy: -1.391 local terms energy: -680.608048 where: bonds (distance) C4'-P energy: -131.335 bonds (distance) P-C4' energy: -134.393 flat angles C4'-P-C4' energy: -151.752 flat angles P-C4'-P energy: -83.429 tors. eta vs tors. theta energy: -179.699 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: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -2070.425833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.425833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.160788 (E_RNA) where: Base-Base interactions energy: -1437.002 where: short stacking energy: -609.709 Base-Backbone interact. energy: 4.348 local terms energy: -642.506663 where: bonds (distance) C4'-P energy: -128.117 bonds (distance) P-C4' energy: -127.127 flat angles C4'-P-C4' energy: -147.620 flat angles P-C4'-P energy: -80.880 tors. eta vs tors. theta energy: -158.763 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -2052.770025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.770025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.079159 (E_RNA) where: Base-Base interactions energy: -1439.959 where: short stacking energy: -568.262 Base-Backbone interact. energy: -2.421 local terms energy: -613.699280 where: bonds (distance) C4'-P energy: -125.059 bonds (distance) P-C4' energy: -120.116 flat angles C4'-P-C4' energy: -128.092 flat angles P-C4'-P energy: -80.771 tors. eta vs tors. theta energy: -159.662 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1929.568827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.568827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.837271 (E_RNA) where: Base-Base interactions energy: -1340.130 where: short stacking energy: -538.762 Base-Backbone interact. energy: -0.111 local terms energy: -592.596363 where: bonds (distance) C4'-P energy: -134.589 bonds (distance) P-C4' energy: -115.974 flat angles C4'-P-C4' energy: -132.027 flat angles P-C4'-P energy: -73.158 tors. eta vs tors. theta energy: -136.848 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: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1786.189763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.189763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.407967 (E_RNA) where: Base-Base interactions energy: -1246.178 where: short stacking energy: -503.348 Base-Backbone interact. energy: 0.667 local terms energy: -551.896672 where: bonds (distance) C4'-P energy: -111.255 bonds (distance) P-C4' energy: -110.553 flat angles C4'-P-C4' energy: -125.327 flat angles P-C4'-P energy: -72.753 tors. eta vs tors. theta energy: -132.008 Dist. restrs. and SS energy: 11.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2579.540887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.540887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.862908 (E_RNA) where: Base-Base interactions energy: -1802.757 where: short stacking energy: -745.152 Base-Backbone interact. energy: -4.505 local terms energy: -773.600918 where: bonds (distance) C4'-P energy: -143.495 bonds (distance) P-C4' energy: -144.534 flat angles C4'-P-C4' energy: -164.888 flat angles P-C4'-P energy: -109.774 tors. eta vs tors. theta energy: -210.910 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2600.912329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.912329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.851982 (E_RNA) where: Base-Base interactions energy: -1803.881 where: short stacking energy: -765.612 Base-Backbone interact. energy: -0.758 local terms energy: -799.213544 where: bonds (distance) C4'-P energy: -140.728 bonds (distance) P-C4' energy: -151.813 flat angles C4'-P-C4' energy: -173.011 flat angles P-C4'-P energy: -109.671 tors. eta vs tors. theta energy: -223.990 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: 3, replica: 9 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2417.550810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.550810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.727660 (E_RNA) where: Base-Base interactions energy: -1674.932 where: short stacking energy: -704.469 Base-Backbone interact. energy: -2.441 local terms energy: -742.354194 where: bonds (distance) C4'-P energy: -136.596 bonds (distance) P-C4' energy: -144.288 flat angles C4'-P-C4' energy: -154.988 flat angles P-C4'-P energy: -109.137 tors. eta vs tors. theta energy: -197.346 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -2291.343393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.343393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.240757 (E_RNA) where: Base-Base interactions energy: -1625.081 where: short stacking energy: -656.712 Base-Backbone interact. energy: -1.280 local terms energy: -671.879642 where: bonds (distance) C4'-P energy: -116.340 bonds (distance) P-C4' energy: -128.433 flat angles C4'-P-C4' energy: -151.763 flat angles P-C4'-P energy: -91.602 tors. eta vs tors. theta energy: -183.742 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: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -2259.356854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.356854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.160839 (E_RNA) where: Base-Base interactions energy: -1580.095 where: short stacking energy: -650.394 Base-Backbone interact. energy: -4.731 local terms energy: -676.334199 where: bonds (distance) C4'-P energy: -129.860 bonds (distance) P-C4' energy: -117.352 flat angles C4'-P-C4' energy: -153.793 flat angles P-C4'-P energy: -96.159 tors. eta vs tors. theta energy: -179.170 Dist. restrs. and SS energy: 1.804 (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: 43 Temperature: 1.150000 Total energy: -2130.671812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.671812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.856677 (E_RNA) where: Base-Base interactions energy: -1501.921 where: short stacking energy: -616.076 Base-Backbone interact. energy: 0.077 local terms energy: -636.012075 where: bonds (distance) C4'-P energy: -111.802 bonds (distance) P-C4' energy: -120.877 flat angles C4'-P-C4' energy: -137.992 flat angles P-C4'-P energy: -92.302 tors. eta vs tors. theta energy: -173.039 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: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -2071.048750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.048750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.275902 (E_RNA) where: Base-Base interactions energy: -1427.954 where: short stacking energy: -596.630 Base-Backbone interact. energy: -3.379 local terms energy: -651.942234 where: bonds (distance) C4'-P energy: -123.855 bonds (distance) P-C4' energy: -140.264 flat angles C4'-P-C4' energy: -142.733 flat angles P-C4'-P energy: -84.029 tors. eta vs tors. theta energy: -161.062 Dist. restrs. and SS energy: 12.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -2084.304692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.304692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.827382 (E_RNA) where: Base-Base interactions energy: -1433.472 where: short stacking energy: -582.722 Base-Backbone interact. energy: -3.697 local terms energy: -649.658737 where: bonds (distance) C4'-P energy: -120.029 bonds (distance) P-C4' energy: -133.543 flat angles C4'-P-C4' energy: -142.071 flat angles P-C4'-P energy: -107.831 tors. eta vs tors. theta energy: -146.184 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1935.624269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.624269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.768671 (E_RNA) where: Base-Base interactions energy: -1351.264 where: short stacking energy: -551.594 Base-Backbone interact. energy: -0.875 local terms energy: -589.629458 where: bonds (distance) C4'-P energy: -132.044 bonds (distance) P-C4' energy: -107.787 flat angles C4'-P-C4' energy: -122.466 flat angles P-C4'-P energy: -74.521 tors. eta vs tors. theta energy: -152.811 Dist. restrs. and SS energy: 6.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1808.515189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.515189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.962916 (E_RNA) where: Base-Base interactions energy: -1284.984 where: short stacking energy: -515.488 Base-Backbone interact. energy: 0.185 local terms energy: -533.163872 where: bonds (distance) C4'-P energy: -119.771 bonds (distance) P-C4' energy: -113.332 flat angles C4'-P-C4' energy: -126.561 flat angles P-C4'-P energy: -51.232 tors. eta vs tors. theta energy: -122.268 Dist. restrs. and SS energy: 9.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2613.831864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.831864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.267775 (E_RNA) where: Base-Base interactions energy: -1817.957 where: short stacking energy: -759.371 Base-Backbone interact. energy: -2.925 local terms energy: -795.386003 where: bonds (distance) C4'-P energy: -146.880 bonds (distance) P-C4' energy: -143.136 flat angles C4'-P-C4' energy: -184.911 flat angles P-C4'-P energy: -102.536 tors. eta vs tors. theta energy: -217.923 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2501.834537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2501.834537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.538624 (E_RNA) where: Base-Base interactions energy: -1742.799 where: short stacking energy: -733.127 Base-Backbone interact. energy: -1.778 local terms energy: -758.962459 where: bonds (distance) C4'-P energy: -135.312 bonds (distance) P-C4' energy: -152.105 flat angles C4'-P-C4' energy: -170.898 flat angles P-C4'-P energy: -104.863 tors. eta vs tors. theta energy: -195.785 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2460.696462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.696462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.491767 (E_RNA) where: Base-Base interactions energy: -1657.920 where: short stacking energy: -707.091 Base-Backbone interact. energy: -1.854 local terms energy: -802.717102 where: bonds (distance) C4'-P energy: -157.556 bonds (distance) P-C4' energy: -161.546 flat angles C4'-P-C4' energy: -165.032 flat angles P-C4'-P energy: -110.374 tors. eta vs tors. theta energy: -208.208 Dist. restrs. and SS energy: 1.795 (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: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -2273.448825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.448825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.064551 (E_RNA) where: Base-Base interactions energy: -1589.641 where: short stacking energy: -651.742 Base-Backbone interact. energy: 8.119 local terms energy: -696.541864 where: bonds (distance) C4'-P energy: -132.976 bonds (distance) P-C4' energy: -130.591 flat angles C4'-P-C4' energy: -158.586 flat angles P-C4'-P energy: -97.346 tors. eta vs tors. theta energy: -177.043 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: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -2267.058224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.058224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.088827 (E_RNA) where: Base-Base interactions energy: -1545.797 where: short stacking energy: -644.409 Base-Backbone interact. energy: -0.892 local terms energy: -722.400501 where: bonds (distance) C4'-P energy: -122.555 bonds (distance) P-C4' energy: -141.180 flat angles C4'-P-C4' energy: -171.406 flat angles P-C4'-P energy: -101.163 tors. eta vs tors. theta energy: -186.096 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: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -2162.791884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.791884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.924631 (E_RNA) where: Base-Base interactions energy: -1492.125 where: short stacking energy: -628.845 Base-Backbone interact. energy: -1.926 local terms energy: -673.873882 where: bonds (distance) C4'-P energy: -121.687 bonds (distance) P-C4' energy: -146.147 flat angles C4'-P-C4' energy: -151.655 flat angles P-C4'-P energy: -88.610 tors. eta vs tors. theta energy: -165.776 Dist. restrs. and SS energy: 5.133 (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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -2119.989443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.989443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.769177 (E_RNA) where: Base-Base interactions energy: -1482.657 where: short stacking energy: -613.537 Base-Backbone interact. energy: -0.439 local terms energy: -639.672977 where: bonds (distance) C4'-P energy: -135.187 bonds (distance) P-C4' energy: -132.065 flat angles C4'-P-C4' energy: -130.198 flat angles P-C4'-P energy: -85.051 tors. eta vs tors. theta energy: -157.173 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1977.480484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.480484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.454020 (E_RNA) where: Base-Base interactions energy: -1358.983 where: short stacking energy: -554.380 Base-Backbone interact. energy: -0.443 local terms energy: -636.027942 where: bonds (distance) C4'-P energy: -118.194 bonds (distance) P-C4' energy: -123.668 flat angles C4'-P-C4' energy: -147.859 flat angles P-C4'-P energy: -93.225 tors. eta vs tors. theta energy: -153.082 Dist. restrs. and SS energy: 17.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1943.192604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.192604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.345697 (E_RNA) where: Base-Base interactions energy: -1381.422 where: short stacking energy: -574.816 Base-Backbone interact. energy: -1.105 local terms energy: -563.818949 where: bonds (distance) C4'-P energy: -91.087 bonds (distance) P-C4' energy: -119.203 flat angles C4'-P-C4' energy: -131.255 flat angles P-C4'-P energy: -71.188 tors. eta vs tors. theta energy: -151.086 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: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1810.526158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.526158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.611984 (E_RNA) where: Base-Base interactions energy: -1268.020 where: short stacking energy: -494.704 Base-Backbone interact. energy: -2.928 local terms energy: -545.663798 where: bonds (distance) C4'-P energy: -109.348 bonds (distance) P-C4' energy: -121.018 flat angles C4'-P-C4' energy: -126.472 flat angles P-C4'-P energy: -76.472 tors. eta vs tors. theta energy: -112.354 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: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2615.407760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.407760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.687323 (E_RNA) where: Base-Base interactions energy: -1797.944 where: short stacking energy: -762.674 Base-Backbone interact. energy: -3.121 local terms energy: -816.622185 where: bonds (distance) C4'-P energy: -151.854 bonds (distance) P-C4' energy: -156.327 flat angles C4'-P-C4' energy: -171.817 flat angles P-C4'-P energy: -117.991 tors. eta vs tors. theta energy: -218.633 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2511.505490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.505490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.013323 (E_RNA) where: Base-Base interactions energy: -1752.666 where: short stacking energy: -745.093 Base-Backbone interact. energy: -0.525 local terms energy: -760.822437 where: bonds (distance) C4'-P energy: -146.852 bonds (distance) P-C4' energy: -148.051 flat angles C4'-P-C4' energy: -167.153 flat angles P-C4'-P energy: -91.152 tors. eta vs tors. theta energy: -207.613 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: 3, replica: 9 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -2415.728967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.728967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.290276 (E_RNA) where: Base-Base interactions energy: -1647.567 where: short stacking energy: -683.672 Base-Backbone interact. energy: -1.940 local terms energy: -767.783235 where: bonds (distance) C4'-P energy: -139.458 bonds (distance) P-C4' energy: -150.266 flat angles C4'-P-C4' energy: -168.488 flat angles P-C4'-P energy: -117.055 tors. eta vs tors. theta energy: -192.516 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -2309.668521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.668521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.991882 (E_RNA) where: Base-Base interactions energy: -1600.220 where: short stacking energy: -698.806 Base-Backbone interact. energy: -0.358 local terms energy: -713.413712 where: bonds (distance) C4'-P energy: -136.520 bonds (distance) P-C4' energy: -135.754 flat angles C4'-P-C4' energy: -164.460 flat angles P-C4'-P energy: -94.159 tors. eta vs tors. theta energy: -182.520 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: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -2286.408179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.408179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.651656 (E_RNA) where: Base-Base interactions energy: -1604.484 where: short stacking energy: -671.816 Base-Backbone interact. energy: -2.352 local terms energy: -682.815666 where: bonds (distance) C4'-P energy: -119.290 bonds (distance) P-C4' energy: -129.067 flat angles C4'-P-C4' energy: -158.814 flat angles P-C4'-P energy: -89.030 tors. eta vs tors. theta energy: -186.614 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -2155.348845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.348845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.297282 (E_RNA) where: Base-Base interactions energy: -1494.962 where: short stacking energy: -605.846 Base-Backbone interact. energy: 0.899 local terms energy: -665.234262 where: bonds (distance) C4'-P energy: -130.148 bonds (distance) P-C4' energy: -125.362 flat angles C4'-P-C4' energy: -151.233 flat angles P-C4'-P energy: -82.938 tors. eta vs tors. theta energy: -175.553 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -2085.175514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.175514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.314027 (E_RNA) where: Base-Base interactions energy: -1464.858 where: short stacking energy: -618.404 Base-Backbone interact. energy: -0.309 local terms energy: -624.147136 where: bonds (distance) C4'-P energy: -116.640 bonds (distance) P-C4' energy: -114.852 flat angles C4'-P-C4' energy: -140.529 flat angles P-C4'-P energy: -93.395 tors. eta vs tors. theta energy: -158.731 Dist. restrs. and SS energy: 4.139 (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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -2018.960164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.960164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.248724 (E_RNA) where: Base-Base interactions energy: -1411.324 where: short stacking energy: -583.990 Base-Backbone interact. energy: 1.118 local terms energy: -612.042605 where: bonds (distance) C4'-P energy: -101.317 bonds (distance) P-C4' energy: -117.526 flat angles C4'-P-C4' energy: -149.850 flat angles P-C4'-P energy: -90.825 tors. eta vs tors. theta energy: -152.525 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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1901.445109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.445109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.033684 (E_RNA) where: Base-Base interactions energy: -1311.064 where: short stacking energy: -533.081 Base-Backbone interact. energy: 1.128 local terms energy: -618.098007 where: bonds (distance) C4'-P energy: -109.688 bonds (distance) P-C4' energy: -129.499 flat angles C4'-P-C4' energy: -130.274 flat angles P-C4'-P energy: -94.516 tors. eta vs tors. theta energy: -154.122 Dist. restrs. and SS energy: 26.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1842.241499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.241499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.196744 (E_RNA) where: Base-Base interactions energy: -1284.057 where: short stacking energy: -528.380 Base-Backbone interact. energy: 0.139 local terms energy: -566.278024 where: bonds (distance) C4'-P energy: -104.061 bonds (distance) P-C4' energy: -130.048 flat angles C4'-P-C4' energy: -140.031 flat angles P-C4'-P energy: -62.318 tors. eta vs tors. theta energy: -129.819 Dist. restrs. and SS energy: 7.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2601.502899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.502899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.563563 (E_RNA) where: Base-Base interactions energy: -1810.032 where: short stacking energy: -750.484 Base-Backbone interact. energy: -2.107 local terms energy: -792.424570 where: bonds (distance) C4'-P energy: -144.556 bonds (distance) P-C4' energy: -149.005 flat angles C4'-P-C4' energy: -174.517 flat angles P-C4'-P energy: -114.095 tors. eta vs tors. theta energy: -210.252 Dist. restrs. and SS energy: 3.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2534.571404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.571404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.400649 (E_RNA) where: Base-Base interactions energy: -1773.627 where: short stacking energy: -751.028 Base-Backbone interact. energy: 0.434 local terms energy: -764.208042 where: bonds (distance) C4'-P energy: -133.991 bonds (distance) P-C4' energy: -151.029 flat angles C4'-P-C4' energy: -167.607 flat angles P-C4'-P energy: -106.573 tors. eta vs tors. theta energy: -205.008 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2405.646144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.646144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.013779 (E_RNA) where: Base-Base interactions energy: -1666.415 where: short stacking energy: -736.117 Base-Backbone interact. energy: 0.611 local terms energy: -742.209539 where: bonds (distance) C4'-P energy: -133.078 bonds (distance) P-C4' energy: -141.136 flat angles C4'-P-C4' energy: -161.164 flat angles P-C4'-P energy: -105.739 tors. eta vs tors. theta energy: -201.093 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -2326.205108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.205108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.694264 (E_RNA) where: Base-Base interactions energy: -1611.096 where: short stacking energy: -675.711 Base-Backbone interact. energy: 2.132 local terms energy: -723.730101 where: bonds (distance) C4'-P energy: -132.335 bonds (distance) P-C4' energy: -141.303 flat angles C4'-P-C4' energy: -150.295 flat angles P-C4'-P energy: -110.735 tors. eta vs tors. theta energy: -189.062 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -2318.003745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.003745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.014713 (E_RNA) where: Base-Base interactions energy: -1616.123 where: short stacking energy: -696.342 Base-Backbone interact. energy: -2.016 local terms energy: -701.875789 where: bonds (distance) C4'-P energy: -125.040 bonds (distance) P-C4' energy: -129.412 flat angles C4'-P-C4' energy: -151.065 flat angles P-C4'-P energy: -105.831 tors. eta vs tors. theta energy: -190.528 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -2176.851784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.851784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.495771 (E_RNA) where: Base-Base interactions energy: -1515.118 where: short stacking energy: -631.776 Base-Backbone interact. energy: 2.073 local terms energy: -668.451672 where: bonds (distance) C4'-P energy: -120.566 bonds (distance) P-C4' energy: -114.922 flat angles C4'-P-C4' energy: -163.606 flat angles P-C4'-P energy: -91.097 tors. eta vs tors. theta energy: -178.260 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -2125.602994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.602994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.785129 (E_RNA) where: Base-Base interactions energy: -1485.358 where: short stacking energy: -597.259 Base-Backbone interact. energy: -4.810 local terms energy: -636.617280 where: bonds (distance) C4'-P energy: -122.018 bonds (distance) P-C4' energy: -133.414 flat angles C4'-P-C4' energy: -141.863 flat angles P-C4'-P energy: -83.823 tors. eta vs tors. theta energy: -155.499 Dist. restrs. and SS energy: 1.182 (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: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -2022.789663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.789663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.836120 (E_RNA) where: Base-Base interactions energy: -1397.251 where: short stacking energy: -588.911 Base-Backbone interact. energy: -0.863 local terms energy: -632.722924 where: bonds (distance) C4'-P energy: -128.379 bonds (distance) P-C4' energy: -120.143 flat angles C4'-P-C4' energy: -140.376 flat angles P-C4'-P energy: -79.740 tors. eta vs tors. theta energy: -164.085 Dist. restrs. and SS energy: 8.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1919.317529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.317529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.227653 (E_RNA) where: Base-Base interactions energy: -1361.029 where: short stacking energy: -569.467 Base-Backbone interact. energy: -0.239 local terms energy: -562.959272 where: bonds (distance) C4'-P energy: -108.795 bonds (distance) P-C4' energy: -120.476 flat angles C4'-P-C4' energy: -111.416 flat angles P-C4'-P energy: -74.090 tors. eta vs tors. theta energy: -148.183 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: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1826.632620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.632620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.351356 (E_RNA) where: Base-Base interactions energy: -1298.760 where: short stacking energy: -532.624 Base-Backbone interact. energy: -0.543 local terms energy: -540.048053 where: bonds (distance) C4'-P energy: -100.904 bonds (distance) P-C4' energy: -111.694 flat angles C4'-P-C4' energy: -125.473 flat angles P-C4'-P energy: -73.150 tors. eta vs tors. theta energy: -128.827 Dist. restrs. and SS energy: 12.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2612.676920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.676920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.371307 (E_RNA) where: Base-Base interactions energy: -1796.521 where: short stacking energy: -765.554 Base-Backbone interact. energy: -3.958 local terms energy: -813.891840 where: bonds (distance) C4'-P energy: -140.426 bonds (distance) P-C4' energy: -153.134 flat angles C4'-P-C4' energy: -191.750 flat angles P-C4'-P energy: -116.524 tors. eta vs tors. theta energy: -212.058 Dist. restrs. and SS energy: 1.694 (S_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: -2513.189229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.189229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.358611 (E_RNA) where: Base-Base interactions energy: -1751.523 where: short stacking energy: -738.230 Base-Backbone interact. energy: -2.117 local terms energy: -760.718647 where: bonds (distance) C4'-P energy: -143.494 bonds (distance) P-C4' energy: -132.389 flat angles C4'-P-C4' energy: -157.099 flat angles P-C4'-P energy: -112.436 tors. eta vs tors. theta energy: -215.301 Dist. restrs. and SS energy: 1.169 (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: 9 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -2430.318681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.318681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.859374 (E_RNA) where: Base-Base interactions energy: -1655.033 where: short stacking energy: -732.225 Base-Backbone interact. energy: -1.540 local terms energy: -775.285768 where: bonds (distance) C4'-P energy: -148.030 bonds (distance) P-C4' energy: -145.646 flat angles C4'-P-C4' energy: -171.351 flat angles P-C4'-P energy: -109.136 tors. eta vs tors. theta energy: -201.122 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: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -2348.087574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.087574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.626005 (E_RNA) where: Base-Base interactions energy: -1644.256 where: short stacking energy: -689.589 Base-Backbone interact. energy: -1.292 local terms energy: -707.078165 where: bonds (distance) C4'-P energy: -137.145 bonds (distance) P-C4' energy: -133.534 flat angles C4'-P-C4' energy: -153.570 flat angles P-C4'-P energy: -95.798 tors. eta vs tors. theta energy: -187.030 Dist. restrs. and SS energy: 4.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -2330.036883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.036883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.962272 (E_RNA) where: Base-Base interactions energy: -1634.777 where: short stacking energy: -685.836 Base-Backbone interact. energy: -1.155 local terms energy: -696.029725 where: bonds (distance) C4'-P energy: -115.369 bonds (distance) P-C4' energy: -122.801 flat angles C4'-P-C4' energy: -161.988 flat angles P-C4'-P energy: -105.451 tors. eta vs tors. theta energy: -190.421 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -2201.041023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.041023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.265220 (E_RNA) where: Base-Base interactions energy: -1541.389 where: short stacking energy: -627.271 Base-Backbone interact. energy: -6.361 local terms energy: -655.515083 where: bonds (distance) C4'-P energy: -137.934 bonds (distance) P-C4' energy: -128.534 flat angles C4'-P-C4' energy: -130.024 flat angles P-C4'-P energy: -85.839 tors. eta vs tors. theta energy: -173.185 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -2089.162586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.162586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.222017 (E_RNA) where: Base-Base interactions energy: -1431.495 where: short stacking energy: -580.611 Base-Backbone interact. energy: -0.255 local terms energy: -660.472331 where: bonds (distance) C4'-P energy: -135.031 bonds (distance) P-C4' energy: -132.422 flat angles C4'-P-C4' energy: -148.599 flat angles P-C4'-P energy: -93.885 tors. eta vs tors. theta energy: -150.534 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -2002.811801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.811801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.523150 (E_RNA) where: Base-Base interactions energy: -1395.903 where: short stacking energy: -596.044 Base-Backbone interact. energy: -0.028 local terms energy: -609.591953 where: bonds (distance) C4'-P energy: -104.600 bonds (distance) P-C4' energy: -116.876 flat angles C4'-P-C4' energy: -132.552 flat angles P-C4'-P energy: -93.802 tors. eta vs tors. theta energy: -161.763 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: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1884.576112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.576112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.903508 (E_RNA) where: Base-Base interactions energy: -1327.147 where: short stacking energy: -537.293 Base-Backbone interact. energy: -2.995 local terms energy: -559.761456 where: bonds (distance) C4'-P energy: -119.638 bonds (distance) P-C4' energy: -119.318 flat angles C4'-P-C4' energy: -119.039 flat angles P-C4'-P energy: -61.495 tors. eta vs tors. theta energy: -140.271 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1888.847229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.847229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.613531 (E_RNA) where: Base-Base interactions energy: -1314.830 where: short stacking energy: -559.629 Base-Backbone interact. energy: -3.316 local terms energy: -576.466856 where: bonds (distance) C4'-P energy: -129.275 bonds (distance) P-C4' energy: -110.237 flat angles C4'-P-C4' energy: -114.304 flat angles P-C4'-P energy: -76.698 tors. eta vs tors. theta energy: -145.953 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -2595.529805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.529805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.584630 (E_RNA) where: Base-Base interactions energy: -1785.584 where: short stacking energy: -775.811 Base-Backbone interact. energy: -6.416 local terms energy: -804.585044 where: bonds (distance) C4'-P energy: -152.724 bonds (distance) P-C4' energy: -144.598 flat angles C4'-P-C4' energy: -171.341 flat angles P-C4'-P energy: -122.281 tors. eta vs tors. theta energy: -213.641 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2511.353158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.353158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.098274 (E_RNA) where: Base-Base interactions energy: -1751.028 where: short stacking energy: -764.961 Base-Backbone interact. energy: -2.858 local terms energy: -759.212508 where: bonds (distance) C4'-P energy: -146.173 bonds (distance) P-C4' energy: -133.581 flat angles C4'-P-C4' energy: -170.615 flat angles P-C4'-P energy: -102.790 tors. eta vs tors. theta energy: -206.054 Dist. restrs. and SS energy: 1.745 (S_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: 48 Temperature: 1.000000 Total energy: -2438.143704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.143704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.735696 (E_RNA) where: Base-Base interactions energy: -1648.690 where: short stacking energy: -708.470 Base-Backbone interact. energy: 0.019 local terms energy: -791.064041 where: bonds (distance) C4'-P energy: -156.957 bonds (distance) P-C4' energy: -139.937 flat angles C4'-P-C4' energy: -170.799 flat angles P-C4'-P energy: -125.656 tors. eta vs tors. theta energy: -197.715 Dist. restrs. and SS energy: 1.592 (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: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -2381.861450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.861450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.187958 (E_RNA) where: Base-Base interactions energy: -1658.249 where: short stacking energy: -699.515 Base-Backbone interact. energy: 7.136 local terms energy: -735.075000 where: bonds (distance) C4'-P energy: -122.076 bonds (distance) P-C4' energy: -132.784 flat angles C4'-P-C4' energy: -162.745 flat angles P-C4'-P energy: -113.835 tors. eta vs tors. theta energy: -203.635 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: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -2288.478170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.478170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.603631 (E_RNA) where: Base-Base interactions energy: -1588.920 where: short stacking energy: -696.996 Base-Backbone interact. energy: 0.728 local terms energy: -702.411098 where: bonds (distance) C4'-P energy: -139.856 bonds (distance) P-C4' energy: -137.283 flat angles C4'-P-C4' energy: -132.043 flat angles P-C4'-P energy: -100.924 tors. eta vs tors. theta energy: -192.306 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -2236.685500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.685500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.489232 (E_RNA) where: Base-Base interactions energy: -1545.268 where: short stacking energy: -645.589 Base-Backbone interact. energy: -0.796 local terms energy: -692.425172 where: bonds (distance) C4'-P energy: -128.614 bonds (distance) P-C4' energy: -151.529 flat angles C4'-P-C4' energy: -150.994 flat angles P-C4'-P energy: -95.253 tors. eta vs tors. theta energy: -166.035 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -2074.222917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.222917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.539210 (E_RNA) where: Base-Base interactions energy: -1468.279 where: short stacking energy: -599.943 Base-Backbone interact. energy: -2.193 local terms energy: -615.067263 where: bonds (distance) C4'-P energy: -113.296 bonds (distance) P-C4' energy: -115.394 flat angles C4'-P-C4' energy: -143.419 flat angles P-C4'-P energy: -81.185 tors. eta vs tors. theta energy: -161.772 Dist. restrs. and SS energy: 11.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -2026.884610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.884610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.426661 (E_RNA) where: Base-Base interactions energy: -1392.595 where: short stacking energy: -569.929 Base-Backbone interact. energy: 1.221 local terms energy: -639.052918 where: bonds (distance) C4'-P energy: -130.135 bonds (distance) P-C4' energy: -130.592 flat angles C4'-P-C4' energy: -137.267 flat angles P-C4'-P energy: -83.375 tors. eta vs tors. theta energy: -157.683 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: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1968.086433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.086433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.865997 (E_RNA) where: Base-Base interactions energy: -1366.078 where: short stacking energy: -558.157 Base-Backbone interact. energy: -3.962 local terms energy: -600.825883 where: bonds (distance) C4'-P energy: -112.180 bonds (distance) P-C4' energy: -110.071 flat angles C4'-P-C4' energy: -149.802 flat angles P-C4'-P energy: -85.674 tors. eta vs tors. theta energy: -143.098 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1874.160182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.160182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.369396 (E_RNA) where: Base-Base interactions energy: -1330.076 where: short stacking energy: -526.316 Base-Backbone interact. energy: -0.033 local terms energy: -548.259874 where: bonds (distance) C4'-P energy: -103.390 bonds (distance) P-C4' energy: -133.113 flat angles C4'-P-C4' energy: -109.296 flat angles P-C4'-P energy: -72.686 tors. eta vs tors. theta energy: -129.775 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2615.285514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.285514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.632062 (E_RNA) where: Base-Base interactions energy: -1825.458 where: short stacking energy: -755.128 Base-Backbone interact. energy: 0.242 local terms energy: -792.416681 where: bonds (distance) C4'-P energy: -138.124 bonds (distance) P-C4' energy: -140.997 flat angles C4'-P-C4' energy: -177.563 flat angles P-C4'-P energy: -116.305 tors. eta vs tors. theta energy: -219.427 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2512.192192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.192192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.999795 (E_RNA) where: Base-Base interactions energy: -1748.327 where: short stacking energy: -753.845 Base-Backbone interact. energy: -0.352 local terms energy: -765.321233 where: bonds (distance) C4'-P energy: -126.866 bonds (distance) P-C4' energy: -155.204 flat angles C4'-P-C4' energy: -172.597 flat angles P-C4'-P energy: -110.308 tors. eta vs tors. theta energy: -200.346 Dist. restrs. and SS energy: 1.808 (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: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2449.491708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.491708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.051832 (E_RNA) where: Base-Base interactions energy: -1690.883 where: short stacking energy: -729.782 Base-Backbone interact. energy: -4.408 local terms energy: -755.761288 where: bonds (distance) C4'-P energy: -144.613 bonds (distance) P-C4' energy: -141.556 flat angles C4'-P-C4' energy: -159.195 flat angles P-C4'-P energy: -106.032 tors. eta vs tors. theta energy: -204.366 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: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -2387.833456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.833456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.937482 (E_RNA) where: Base-Base interactions energy: -1674.783 where: short stacking energy: -699.830 Base-Backbone interact. energy: -5.040 local terms energy: -711.113877 where: bonds (distance) C4'-P energy: -113.387 bonds (distance) P-C4' energy: -137.391 flat angles C4'-P-C4' energy: -163.482 flat angles P-C4'-P energy: -101.987 tors. eta vs tors. theta energy: -194.867 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: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -2263.411192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.411192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.753257 (E_RNA) where: Base-Base interactions energy: -1592.820 where: short stacking energy: -662.545 Base-Backbone interact. energy: 0.028 local terms energy: -673.960699 where: bonds (distance) C4'-P energy: -108.240 bonds (distance) P-C4' energy: -135.646 flat angles C4'-P-C4' energy: -149.274 flat angles P-C4'-P energy: -98.933 tors. eta vs tors. theta energy: -181.868 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: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -2250.923696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.923696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.561534 (E_RNA) where: Base-Base interactions energy: -1585.168 where: short stacking energy: -650.222 Base-Backbone interact. energy: -2.907 local terms energy: -665.486484 where: bonds (distance) C4'-P energy: -111.502 bonds (distance) P-C4' energy: -109.017 flat angles C4'-P-C4' energy: -148.910 flat angles P-C4'-P energy: -110.406 tors. eta vs tors. theta energy: -185.650 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: 7, replica: 3 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -2137.749164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.749164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.319199 (E_RNA) where: Base-Base interactions energy: -1490.659 where: short stacking energy: -643.651 Base-Backbone interact. energy: 1.448 local terms energy: -651.108033 where: bonds (distance) C4'-P energy: -126.290 bonds (distance) P-C4' energy: -108.455 flat angles C4'-P-C4' energy: -144.366 flat angles P-C4'-P energy: -98.981 tors. eta vs tors. theta energy: -173.016 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -2014.752641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.752641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.671105 (E_RNA) where: Base-Base interactions energy: -1389.268 where: short stacking energy: -572.726 Base-Backbone interact. energy: -4.269 local terms energy: -625.133576 where: bonds (distance) C4'-P energy: -136.546 bonds (distance) P-C4' energy: -132.261 flat angles C4'-P-C4' energy: -133.595 flat angles P-C4'-P energy: -81.019 tors. eta vs tors. theta energy: -141.713 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: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -1953.745621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.745621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.407043 (E_RNA) where: Base-Base interactions energy: -1338.189 where: short stacking energy: -549.983 Base-Backbone interact. energy: -0.480 local terms energy: -619.737483 where: bonds (distance) C4'-P energy: -111.608 bonds (distance) P-C4' energy: -131.352 flat angles C4'-P-C4' energy: -144.978 flat angles P-C4'-P energy: -86.787 tors. eta vs tors. theta energy: -145.013 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: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1883.256195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.256195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.132713 (E_RNA) where: Base-Base interactions energy: -1317.685 where: short stacking energy: -519.548 Base-Backbone interact. energy: 6.253 local terms energy: -575.701295 where: bonds (distance) C4'-P energy: -113.159 bonds (distance) P-C4' energy: -115.857 flat angles C4'-P-C4' energy: -121.662 flat angles P-C4'-P energy: -89.072 tors. eta vs tors. theta energy: -135.951 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: 1, replica: 5 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2603.964982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.964982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.199193 (E_RNA) where: Base-Base interactions energy: -1815.778 where: short stacking energy: -773.875 Base-Backbone interact. energy: -1.574 local terms energy: -788.847549 where: bonds (distance) C4'-P energy: -151.335 bonds (distance) P-C4' energy: -145.130 flat angles C4'-P-C4' energy: -159.571 flat angles P-C4'-P energy: -115.248 tors. eta vs tors. theta energy: -217.565 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2529.845844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.845844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.182792 (E_RNA) where: Base-Base interactions energy: -1777.929 where: short stacking energy: -748.815 Base-Backbone interact. energy: -0.869 local terms energy: -752.385055 where: bonds (distance) C4'-P energy: -137.878 bonds (distance) P-C4' energy: -140.325 flat angles C4'-P-C4' energy: -168.161 flat angles P-C4'-P energy: -107.692 tors. eta vs tors. theta energy: -198.329 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2410.101784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.101784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.193107 (E_RNA) where: Base-Base interactions energy: -1655.635 where: short stacking energy: -703.386 Base-Backbone interact. energy: -1.741 local terms energy: -758.817253 where: bonds (distance) C4'-P energy: -145.866 bonds (distance) P-C4' energy: -153.196 flat angles C4'-P-C4' energy: -158.742 flat angles P-C4'-P energy: -99.145 tors. eta vs tors. theta energy: -201.867 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: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -2343.933278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.933278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.060203 (E_RNA) where: Base-Base interactions energy: -1647.830 where: short stacking energy: -687.152 Base-Backbone interact. energy: 6.429 local terms energy: -704.658916 where: bonds (distance) C4'-P energy: -141.036 bonds (distance) P-C4' energy: -129.349 flat angles C4'-P-C4' energy: -139.933 flat angles P-C4'-P energy: -97.728 tors. eta vs tors. theta energy: -196.613 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -2308.782811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.782811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.167570 (E_RNA) where: Base-Base interactions energy: -1555.992 where: short stacking energy: -674.831 Base-Backbone interact. energy: -3.393 local terms energy: -751.782618 where: bonds (distance) C4'-P energy: -122.915 bonds (distance) P-C4' energy: -159.144 flat angles C4'-P-C4' energy: -156.365 flat angles P-C4'-P energy: -109.684 tors. eta vs tors. theta energy: -203.674 Dist. restrs. and SS energy: 2.385 (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: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -2254.264547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.264547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.083726 (E_RNA) where: Base-Base interactions energy: -1569.384 where: short stacking energy: -658.205 Base-Backbone interact. energy: -1.833 local terms energy: -685.867241 where: bonds (distance) C4'-P energy: -115.916 bonds (distance) P-C4' energy: -135.760 flat angles C4'-P-C4' energy: -163.286 flat angles P-C4'-P energy: -88.210 tors. eta vs tors. theta energy: -182.695 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -2198.155022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.155022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.784733 (E_RNA) where: Base-Base interactions energy: -1516.200 where: short stacking energy: -636.425 Base-Backbone interact. energy: -2.766 local terms energy: -681.818704 where: bonds (distance) C4'-P energy: -131.302 bonds (distance) P-C4' energy: -124.235 flat angles C4'-P-C4' energy: -149.706 flat angles P-C4'-P energy: -92.542 tors. eta vs tors. theta energy: -184.034 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: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -2015.224630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.224630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.750218 (E_RNA) where: Base-Base interactions energy: -1369.347 where: short stacking energy: -562.708 Base-Backbone interact. energy: -0.966 local terms energy: -648.436983 where: bonds (distance) C4'-P energy: -127.907 bonds (distance) P-C4' energy: -147.118 flat angles C4'-P-C4' energy: -141.586 flat angles P-C4'-P energy: -73.521 tors. eta vs tors. theta energy: -158.305 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: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1903.465830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.465830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.530357 (E_RNA) where: Base-Base interactions energy: -1352.520 where: short stacking energy: -527.514 Base-Backbone interact. energy: 1.275 local terms energy: -556.285665 where: bonds (distance) C4'-P energy: -101.157 bonds (distance) P-C4' energy: -118.543 flat angles C4'-P-C4' energy: -135.742 flat angles P-C4'-P energy: -70.493 tors. eta vs tors. theta energy: -130.351 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: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1837.013257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.013257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.014788 (E_RNA) where: Base-Base interactions energy: -1313.730 where: short stacking energy: -506.675 Base-Backbone interact. energy: 1.581 local terms energy: -529.865849 where: bonds (distance) C4'-P energy: -113.217 bonds (distance) P-C4' energy: -94.876 flat angles C4'-P-C4' energy: -116.635 flat angles P-C4'-P energy: -82.392 tors. eta vs tors. theta energy: -122.746 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2606.180860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.180860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.349739 (E_RNA) where: Base-Base interactions energy: -1806.937 where: short stacking energy: -778.023 Base-Backbone interact. energy: -1.017 local terms energy: -799.396405 where: bonds (distance) C4'-P energy: -131.671 bonds (distance) P-C4' energy: -142.174 flat angles C4'-P-C4' energy: -179.944 flat angles P-C4'-P energy: -118.628 tors. eta vs tors. theta energy: -226.978 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2525.101855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.101855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.371056 (E_RNA) where: Base-Base interactions energy: -1753.550 where: short stacking energy: -732.657 Base-Backbone interact. energy: -1.534 local terms energy: -772.286883 where: bonds (distance) C4'-P energy: -136.689 bonds (distance) P-C4' energy: -147.993 flat angles C4'-P-C4' energy: -162.482 flat angles P-C4'-P energy: -112.146 tors. eta vs tors. theta energy: -212.977 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: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2421.844384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.844384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.831283 (E_RNA) where: Base-Base interactions energy: -1684.077 where: short stacking energy: -725.117 Base-Backbone interact. energy: -2.259 local terms energy: -740.494653 where: bonds (distance) C4'-P energy: -137.781 bonds (distance) P-C4' energy: -138.610 flat angles C4'-P-C4' energy: -157.555 flat angles P-C4'-P energy: -102.350 tors. eta vs tors. theta energy: -204.199 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -2362.971032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.971032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.338719 (E_RNA) where: Base-Base interactions energy: -1656.200 where: short stacking energy: -740.689 Base-Backbone interact. energy: -1.080 local terms energy: -707.058617 where: bonds (distance) C4'-P energy: -124.443 bonds (distance) P-C4' energy: -120.068 flat angles C4'-P-C4' energy: -157.125 flat angles P-C4'-P energy: -98.198 tors. eta vs tors. theta energy: -207.224 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -2297.396637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.396637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.028870 (E_RNA) where: Base-Base interactions energy: -1589.408 where: short stacking energy: -658.981 Base-Backbone interact. energy: -3.100 local terms energy: -706.520901 where: bonds (distance) C4'-P energy: -132.438 bonds (distance) P-C4' energy: -134.266 flat angles C4'-P-C4' energy: -155.074 flat angles P-C4'-P energy: -94.759 tors. eta vs tors. theta energy: -189.985 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -2240.254527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.254527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.058826 (E_RNA) where: Base-Base interactions energy: -1545.648 where: short stacking energy: -658.330 Base-Backbone interact. energy: -4.207 local terms energy: -692.203620 where: bonds (distance) C4'-P energy: -131.773 bonds (distance) P-C4' energy: -134.315 flat angles C4'-P-C4' energy: -142.952 flat angles P-C4'-P energy: -93.148 tors. eta vs tors. theta energy: -190.016 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -2119.012068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.012068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.738361 (E_RNA) where: Base-Base interactions energy: -1485.462 where: short stacking energy: -625.595 Base-Backbone interact. energy: -3.477 local terms energy: -635.799441 where: bonds (distance) C4'-P energy: -138.004 bonds (distance) P-C4' energy: -122.190 flat angles C4'-P-C4' energy: -131.633 flat angles P-C4'-P energy: -86.094 tors. eta vs tors. theta energy: -157.880 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: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -2082.486926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.486926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.879119 (E_RNA) where: Base-Base interactions energy: -1441.328 where: short stacking energy: -590.091 Base-Backbone interact. energy: 0.273 local terms energy: -644.824089 where: bonds (distance) C4'-P energy: -115.861 bonds (distance) P-C4' energy: -113.975 flat angles C4'-P-C4' energy: -155.260 flat angles P-C4'-P energy: -102.989 tors. eta vs tors. theta energy: -156.739 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1915.811990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.811990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.402249 (E_RNA) where: Base-Base interactions energy: -1349.320 where: short stacking energy: -538.494 Base-Backbone interact. energy: -0.509 local terms energy: -570.572623 where: bonds (distance) C4'-P energy: -99.548 bonds (distance) P-C4' energy: -145.638 flat angles C4'-P-C4' energy: -113.157 flat angles P-C4'-P energy: -91.177 tors. eta vs tors. theta energy: -121.052 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: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1862.379362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.379362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.387607 (E_RNA) where: Base-Base interactions energy: -1302.321 where: short stacking energy: -504.212 Base-Backbone interact. energy: 0.025 local terms energy: -565.091007 where: bonds (distance) C4'-P energy: -103.270 bonds (distance) P-C4' energy: -121.824 flat angles C4'-P-C4' energy: -127.472 flat angles P-C4'-P energy: -88.727 tors. eta vs tors. theta energy: -123.798 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2605.276931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.276931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.681924 (E_RNA) where: Base-Base interactions energy: -1795.847 where: short stacking energy: -742.248 Base-Backbone interact. energy: -4.323 local terms energy: -806.512365 where: bonds (distance) C4'-P energy: -164.471 bonds (distance) P-C4' energy: -141.379 flat angles C4'-P-C4' energy: -172.386 flat angles P-C4'-P energy: -118.575 tors. eta vs tors. theta energy: -209.702 Dist. restrs. and SS energy: 1.405 (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: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2578.925173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.925173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.270425 (E_RNA) where: Base-Base interactions energy: -1766.958 where: short stacking energy: -728.871 Base-Backbone interact. energy: -3.061 local terms energy: -811.251359 where: bonds (distance) C4'-P energy: -152.962 bonds (distance) P-C4' energy: -154.660 flat angles C4'-P-C4' energy: -169.651 flat angles P-C4'-P energy: -120.901 tors. eta vs tors. theta energy: -213.078 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2484.012542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.012542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.452795 (E_RNA) where: Base-Base interactions energy: -1730.149 where: short stacking energy: -740.277 Base-Backbone interact. energy: -1.694 local terms energy: -753.609841 where: bonds (distance) C4'-P energy: -144.781 bonds (distance) P-C4' energy: -155.973 flat angles C4'-P-C4' energy: -160.802 flat angles P-C4'-P energy: -96.835 tors. eta vs tors. theta energy: -195.219 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -2342.356205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.356205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.384645 (E_RNA) where: Base-Base interactions energy: -1610.356 where: short stacking energy: -680.766 Base-Backbone interact. energy: -5.283 local terms energy: -733.745432 where: bonds (distance) C4'-P energy: -141.025 bonds (distance) P-C4' energy: -145.844 flat angles C4'-P-C4' energy: -173.263 flat angles P-C4'-P energy: -92.518 tors. eta vs tors. theta energy: -181.096 Dist. restrs. and SS energy: 7.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -2347.095239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2347.095239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.746303 (E_RNA) where: Base-Base interactions energy: -1623.793 where: short stacking energy: -684.335 Base-Backbone interact. energy: -5.317 local terms energy: -720.636358 where: bonds (distance) C4'-P energy: -128.046 bonds (distance) P-C4' energy: -116.197 flat angles C4'-P-C4' energy: -164.087 flat angles P-C4'-P energy: -106.362 tors. eta vs tors. theta energy: -205.945 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -2199.652340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.652340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.481022 (E_RNA) where: Base-Base interactions energy: -1534.386 where: short stacking energy: -660.379 Base-Backbone interact. energy: -1.298 local terms energy: -666.797589 where: bonds (distance) C4'-P energy: -149.463 bonds (distance) P-C4' energy: -124.501 flat angles C4'-P-C4' energy: -134.765 flat angles P-C4'-P energy: -76.870 tors. eta vs tors. theta energy: -181.198 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: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -2146.902602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.902602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.596195 (E_RNA) where: Base-Base interactions energy: -1502.534 where: short stacking energy: -625.422 Base-Backbone interact. energy: -0.562 local terms energy: -646.500499 where: bonds (distance) C4'-P energy: -107.725 bonds (distance) P-C4' energy: -121.497 flat angles C4'-P-C4' energy: -146.919 flat angles P-C4'-P energy: -99.252 tors. eta vs tors. theta energy: -171.108 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: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -2020.270974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.270974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.009012 (E_RNA) where: Base-Base interactions energy: -1410.253 where: short stacking energy: -580.051 Base-Backbone interact. energy: -3.853 local terms energy: -609.902852 where: bonds (distance) C4'-P energy: -110.581 bonds (distance) P-C4' energy: -123.697 flat angles C4'-P-C4' energy: -140.111 flat angles P-C4'-P energy: -86.593 tors. eta vs tors. theta energy: -148.921 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: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1879.265760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.265760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.493708 (E_RNA) where: Base-Base interactions energy: -1297.308 where: short stacking energy: -517.827 Base-Backbone interact. energy: 0.586 local terms energy: -586.771628 where: bonds (distance) C4'-P energy: -112.929 bonds (distance) P-C4' energy: -128.841 flat angles C4'-P-C4' energy: -124.407 flat angles P-C4'-P energy: -106.443 tors. eta vs tors. theta energy: -114.151 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1908.693887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.693887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.402081 (E_RNA) where: Base-Base interactions energy: -1337.546 where: short stacking energy: -534.766 Base-Backbone interact. energy: 6.172 local terms energy: -584.028710 where: bonds (distance) C4'-P energy: -104.022 bonds (distance) P-C4' energy: -136.801 flat angles C4'-P-C4' energy: -130.095 flat angles P-C4'-P energy: -68.576 tors. eta vs tors. theta energy: -144.535 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: 1, replica: 5 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2644.814381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.814381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.430431 (E_RNA) where: Base-Base interactions energy: -1850.721 where: short stacking energy: -803.279 Base-Backbone interact. energy: -2.502 local terms energy: -792.207001 where: bonds (distance) C4'-P energy: -135.943 bonds (distance) P-C4' energy: -143.760 flat angles C4'-P-C4' energy: -180.907 flat angles P-C4'-P energy: -114.753 tors. eta vs tors. theta energy: -216.844 Dist. restrs. and SS energy: 0.616 (S_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: -2536.964520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.964520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.741771 (E_RNA) where: Base-Base interactions energy: -1753.782 where: short stacking energy: -745.676 Base-Backbone interact. energy: -1.442 local terms energy: -783.518303 where: bonds (distance) C4'-P energy: -144.102 bonds (distance) P-C4' energy: -145.737 flat angles C4'-P-C4' energy: -169.791 flat angles P-C4'-P energy: -115.603 tors. eta vs tors. theta energy: -208.285 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -2475.905079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.905079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.507313 (E_RNA) where: Base-Base interactions energy: -1711.467 where: short stacking energy: -733.430 Base-Backbone interact. energy: -3.455 local terms energy: -763.584663 where: bonds (distance) C4'-P energy: -148.522 bonds (distance) P-C4' energy: -153.631 flat angles C4'-P-C4' energy: -154.490 flat angles P-C4'-P energy: -107.431 tors. eta vs tors. theta energy: -199.510 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: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -2409.527781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.527781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.763416 (E_RNA) where: Base-Base interactions energy: -1679.906 where: short stacking energy: -694.142 Base-Backbone interact. energy: 3.874 local terms energy: -734.731940 where: bonds (distance) C4'-P energy: -120.064 bonds (distance) P-C4' energy: -132.556 flat angles C4'-P-C4' energy: -165.118 flat angles P-C4'-P energy: -109.973 tors. eta vs tors. theta energy: -207.020 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -2300.024794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.024794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.079824 (E_RNA) where: Base-Base interactions energy: -1604.861 where: short stacking energy: -669.785 Base-Backbone interact. energy: -4.191 local terms energy: -698.027009 where: bonds (distance) C4'-P energy: -132.328 bonds (distance) P-C4' energy: -143.809 flat angles C4'-P-C4' energy: -151.932 flat angles P-C4'-P energy: -83.421 tors. eta vs tors. theta energy: -186.536 Dist. restrs. and SS energy: 7.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -2253.833679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.833679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.626981 (E_RNA) where: Base-Base interactions energy: -1555.017 where: short stacking energy: -635.252 Base-Backbone interact. energy: -3.177 local terms energy: -698.433405 where: bonds (distance) C4'-P energy: -135.449 bonds (distance) P-C4' energy: -132.521 flat angles C4'-P-C4' energy: -149.593 flat angles P-C4'-P energy: -106.589 tors. eta vs tors. theta energy: -174.281 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: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -2138.723956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.723956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.056385 (E_RNA) where: Base-Base interactions energy: -1489.293 where: short stacking energy: -629.452 Base-Backbone interact. energy: 0.381 local terms energy: -652.144759 where: bonds (distance) C4'-P energy: -129.854 bonds (distance) P-C4' energy: -119.629 flat angles C4'-P-C4' energy: -135.091 flat angles P-C4'-P energy: -91.961 tors. eta vs tors. theta energy: -175.610 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -2036.685614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.685614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.304190 (E_RNA) where: Base-Base interactions energy: -1411.623 where: short stacking energy: -589.664 Base-Backbone interact. energy: 5.694 local terms energy: -634.375025 where: bonds (distance) C4'-P energy: -122.338 bonds (distance) P-C4' energy: -128.141 flat angles C4'-P-C4' energy: -152.078 flat angles P-C4'-P energy: -74.227 tors. eta vs tors. theta energy: -157.590 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: 9, replica: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1830.879815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.879815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.994764 (E_RNA) where: Base-Base interactions energy: -1291.413 where: short stacking energy: -524.110 Base-Backbone interact. energy: -1.108 local terms energy: -546.473681 where: bonds (distance) C4'-P energy: -113.825 bonds (distance) P-C4' energy: -114.788 flat angles C4'-P-C4' energy: -117.341 flat angles P-C4'-P energy: -72.961 tors. eta vs tors. theta energy: -127.558 Dist. restrs. and SS energy: 8.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1852.011640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.011640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.306914 (E_RNA) where: Base-Base interactions energy: -1298.252 where: short stacking energy: -525.367 Base-Backbone interact. energy: -0.061 local terms energy: -557.993515 where: bonds (distance) C4'-P energy: -99.156 bonds (distance) P-C4' energy: -129.717 flat angles C4'-P-C4' energy: -122.161 flat angles P-C4'-P energy: -69.196 tors. eta vs tors. theta energy: -137.764 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: 1, replica: 5 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2628.719052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.719052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.761062 (E_RNA) where: Base-Base interactions energy: -1812.449 where: short stacking energy: -780.541 Base-Backbone interact. energy: 0.119 local terms energy: -818.431481 where: bonds (distance) C4'-P energy: -140.598 bonds (distance) P-C4' energy: -162.198 flat angles C4'-P-C4' energy: -179.831 flat angles P-C4'-P energy: -118.263 tors. eta vs tors. theta energy: -217.541 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: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2524.985440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.985440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.806872 (E_RNA) where: Base-Base interactions energy: -1743.926 where: short stacking energy: -737.668 Base-Backbone interact. energy: -0.697 local terms energy: -782.183670 where: bonds (distance) C4'-P energy: -146.568 bonds (distance) P-C4' energy: -138.192 flat angles C4'-P-C4' energy: -173.028 flat angles P-C4'-P energy: -114.226 tors. eta vs tors. theta energy: -210.169 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -2422.828354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.828354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.841781 (E_RNA) where: Base-Base interactions energy: -1681.341 where: short stacking energy: -714.031 Base-Backbone interact. energy: -3.935 local terms energy: -744.565726 where: bonds (distance) C4'-P energy: -128.127 bonds (distance) P-C4' energy: -132.758 flat angles C4'-P-C4' energy: -167.547 flat angles P-C4'-P energy: -121.283 tors. eta vs tors. theta energy: -194.850 Dist. restrs. and SS energy: 7.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -2384.053095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.053095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.637575 (E_RNA) where: Base-Base interactions energy: -1654.566 where: short stacking energy: -707.074 Base-Backbone interact. energy: -2.601 local terms energy: -729.471098 where: bonds (distance) C4'-P energy: -126.843 bonds (distance) P-C4' energy: -146.878 flat angles C4'-P-C4' energy: -149.762 flat angles P-C4'-P energy: -115.182 tors. eta vs tors. theta energy: -190.806 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -2324.477357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.477357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.486069 (E_RNA) where: Base-Base interactions energy: -1616.834 where: short stacking energy: -637.852 Base-Backbone interact. energy: 2.034 local terms energy: -713.686005 where: bonds (distance) C4'-P energy: -141.111 bonds (distance) P-C4' energy: -124.904 flat angles C4'-P-C4' energy: -161.624 flat angles P-C4'-P energy: -103.568 tors. eta vs tors. theta energy: -182.478 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -2256.244976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.244976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.642405 (E_RNA) where: Base-Base interactions energy: -1575.243 where: short stacking energy: -658.066 Base-Backbone interact. energy: -0.710 local terms energy: -682.689391 where: bonds (distance) C4'-P energy: -122.383 bonds (distance) P-C4' energy: -120.905 flat angles C4'-P-C4' energy: -153.252 flat angles P-C4'-P energy: -101.242 tors. eta vs tors. theta energy: -184.908 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -2140.795580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.795580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.631158 (E_RNA) where: Base-Base interactions energy: -1483.429 where: short stacking energy: -610.579 Base-Backbone interact. energy: -2.334 local terms energy: -657.868633 where: bonds (distance) C4'-P energy: -122.185 bonds (distance) P-C4' energy: -123.474 flat angles C4'-P-C4' energy: -142.302 flat angles P-C4'-P energy: -100.132 tors. eta vs tors. theta energy: -169.775 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: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -2017.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.748793 (E_RNA) where: Base-Base interactions energy: -1424.168 where: short stacking energy: -582.927 Base-Backbone interact. energy: 1.628 local terms energy: -600.209180 where: bonds (distance) C4'-P energy: -134.537 bonds (distance) P-C4' energy: -113.795 flat angles C4'-P-C4' energy: -129.876 flat angles P-C4'-P energy: -77.484 tors. eta vs tors. theta energy: -144.517 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: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1880.028185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.028185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.275525 (E_RNA) where: Base-Base interactions energy: -1273.745 where: short stacking energy: -543.474 Base-Backbone interact. energy: -2.692 local terms energy: -617.838342 where: bonds (distance) C4'-P energy: -130.998 bonds (distance) P-C4' energy: -127.798 flat angles C4'-P-C4' energy: -145.841 flat angles P-C4'-P energy: -70.443 tors. eta vs tors. theta energy: -142.758 Dist. restrs. and SS energy: 14.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1871.802072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.802072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.230986 (E_RNA) where: Base-Base interactions energy: -1292.043 where: short stacking energy: -517.377 Base-Backbone interact. energy: -3.199 local terms energy: -584.988717 where: bonds (distance) C4'-P energy: -126.714 bonds (distance) P-C4' energy: -128.379 flat angles C4'-P-C4' energy: -112.339 flat angles P-C4'-P energy: -92.885 tors. eta vs tors. theta energy: -124.672 Dist. restrs. and SS energy: 8.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2603.894114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2603.894114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.637485 (E_RNA) where: Base-Base interactions energy: -1807.201 where: short stacking energy: -765.436 Base-Backbone interact. energy: -3.277 local terms energy: -795.159583 where: bonds (distance) C4'-P energy: -147.455 bonds (distance) P-C4' energy: -146.283 flat angles C4'-P-C4' energy: -172.491 flat angles P-C4'-P energy: -112.504 tors. eta vs tors. theta energy: -216.427 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2530.288249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.288249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.621757 (E_RNA) where: Base-Base interactions energy: -1752.427 where: short stacking energy: -740.989 Base-Backbone interact. energy: -1.052 local terms energy: -779.143287 where: bonds (distance) C4'-P energy: -153.421 bonds (distance) P-C4' energy: -158.914 flat angles C4'-P-C4' energy: -158.288 flat angles P-C4'-P energy: -109.649 tors. eta vs tors. theta energy: -198.872 Dist. restrs. and SS energy: 2.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -2441.200884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.200884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.870229 (E_RNA) where: Base-Base interactions energy: -1663.461 where: short stacking energy: -718.245 Base-Backbone interact. energy: -4.288 local terms energy: -775.120644 where: bonds (distance) C4'-P energy: -146.333 bonds (distance) P-C4' energy: -143.253 flat angles C4'-P-C4' energy: -157.057 flat angles P-C4'-P energy: -119.957 tors. eta vs tors. theta energy: -208.521 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -2413.099362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.099362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.654315 (E_RNA) where: Base-Base interactions energy: -1649.819 where: short stacking energy: -702.638 Base-Backbone interact. energy: -0.399 local terms energy: -765.435810 where: bonds (distance) C4'-P energy: -140.339 bonds (distance) P-C4' energy: -153.377 flat angles C4'-P-C4' energy: -149.045 flat angles P-C4'-P energy: -108.120 tors. eta vs tors. theta energy: -214.555 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -2281.579044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.579044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.717187 (E_RNA) where: Base-Base interactions energy: -1591.345 where: short stacking energy: -673.969 Base-Backbone interact. energy: -1.191 local terms energy: -693.181332 where: bonds (distance) C4'-P energy: -129.667 bonds (distance) P-C4' energy: -119.769 flat angles C4'-P-C4' energy: -155.744 flat angles P-C4'-P energy: -99.278 tors. eta vs tors. theta energy: -188.723 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -2247.675095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.675095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.111649 (E_RNA) where: Base-Base interactions energy: -1533.410 where: short stacking energy: -646.731 Base-Backbone interact. energy: -3.852 local terms energy: -712.850045 where: bonds (distance) C4'-P energy: -121.635 bonds (distance) P-C4' energy: -151.664 flat angles C4'-P-C4' energy: -158.922 flat angles P-C4'-P energy: -97.701 tors. eta vs tors. theta energy: -182.929 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -2128.783742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.783742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.351223 (E_RNA) where: Base-Base interactions energy: -1502.487 where: short stacking energy: -620.663 Base-Backbone interact. energy: -2.150 local terms energy: -626.714319 where: bonds (distance) C4'-P energy: -101.704 bonds (distance) P-C4' energy: -114.838 flat angles C4'-P-C4' energy: -147.335 flat angles P-C4'-P energy: -103.888 tors. eta vs tors. theta energy: -158.948 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: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1986.359632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.359632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.196099 (E_RNA) where: Base-Base interactions energy: -1409.144 where: short stacking energy: -571.321 Base-Backbone interact. energy: 3.980 local terms energy: -584.031803 where: bonds (distance) C4'-P energy: -105.262 bonds (distance) P-C4' energy: -127.871 flat angles C4'-P-C4' energy: -131.608 flat angles P-C4'-P energy: -73.627 tors. eta vs tors. theta energy: -145.663 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: 9, replica: 2 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1922.738732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.738732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.908976 (E_RNA) where: Base-Base interactions energy: -1329.021 where: short stacking energy: -555.608 Base-Backbone interact. energy: 3.234 local terms energy: -601.122516 where: bonds (distance) C4'-P energy: -101.715 bonds (distance) P-C4' energy: -137.909 flat angles C4'-P-C4' energy: -137.377 flat angles P-C4'-P energy: -81.644 tors. eta vs tors. theta energy: -142.477 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: 10, replica: 10 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1905.174937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.174937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.571284 (E_RNA) where: Base-Base interactions energy: -1325.208 where: short stacking energy: -518.347 Base-Backbone interact. energy: -1.270 local terms energy: -586.093283 where: bonds (distance) C4'-P energy: -128.268 bonds (distance) P-C4' energy: -112.843 flat angles C4'-P-C4' energy: -130.418 flat angles P-C4'-P energy: -82.334 tors. eta vs tors. theta energy: -132.229 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2593.300883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.300883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.391794 (E_RNA) where: Base-Base interactions energy: -1804.720 where: short stacking energy: -766.004 Base-Backbone interact. energy: -3.136 local terms energy: -787.535767 where: bonds (distance) C4'-P energy: -138.000 bonds (distance) P-C4' energy: -161.394 flat angles C4'-P-C4' energy: -170.131 flat angles P-C4'-P energy: -108.127 tors. eta vs tors. theta energy: -209.884 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: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2531.279115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.279115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.645983 (E_RNA) where: Base-Base interactions energy: -1767.208 where: short stacking energy: -751.648 Base-Backbone interact. energy: 8.417 local terms energy: -773.854795 where: bonds (distance) C4'-P energy: -144.311 bonds (distance) P-C4' energy: -144.292 flat angles C4'-P-C4' energy: -168.325 flat angles P-C4'-P energy: -109.521 tors. eta vs tors. theta energy: -207.405 Dist. restrs. and SS energy: 1.367 (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: 9 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -2462.223657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.223657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.284149 (E_RNA) where: Base-Base interactions energy: -1705.510 where: short stacking energy: -704.977 Base-Backbone interact. energy: -0.852 local terms energy: -758.921859 where: bonds (distance) C4'-P energy: -136.820 bonds (distance) P-C4' energy: -142.450 flat angles C4'-P-C4' energy: -174.766 flat angles P-C4'-P energy: -106.982 tors. eta vs tors. theta energy: -197.904 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: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -2367.439737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.439737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.391578 (E_RNA) where: Base-Base interactions energy: -1629.151 where: short stacking energy: -685.214 Base-Backbone interact. energy: -2.137 local terms energy: -739.103379 where: bonds (distance) C4'-P energy: -140.961 bonds (distance) P-C4' energy: -137.016 flat angles C4'-P-C4' energy: -157.179 flat angles P-C4'-P energy: -109.531 tors. eta vs tors. theta energy: -194.417 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -2258.545832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.545832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.022782 (E_RNA) where: Base-Base interactions energy: -1566.573 where: short stacking energy: -635.770 Base-Backbone interact. energy: -3.530 local terms energy: -694.920558 where: bonds (distance) C4'-P energy: -122.739 bonds (distance) P-C4' energy: -139.231 flat angles C4'-P-C4' energy: -154.927 flat angles P-C4'-P energy: -94.674 tors. eta vs tors. theta energy: -183.349 Dist. restrs. and SS energy: 6.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -2217.876781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.876781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.922417 (E_RNA) where: Base-Base interactions energy: -1546.715 where: short stacking energy: -652.324 Base-Backbone interact. energy: -0.943 local terms energy: -673.265172 where: bonds (distance) C4'-P energy: -107.731 bonds (distance) P-C4' energy: -130.087 flat angles C4'-P-C4' energy: -147.175 flat angles P-C4'-P energy: -107.781 tors. eta vs tors. theta energy: -180.491 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -2126.299076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.299076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.070705 (E_RNA) where: Base-Base interactions energy: -1486.371 where: short stacking energy: -626.137 Base-Backbone interact. energy: 1.183 local terms energy: -644.883337 where: bonds (distance) C4'-P energy: -136.605 bonds (distance) P-C4' energy: -110.638 flat angles C4'-P-C4' energy: -127.816 flat angles P-C4'-P energy: -93.901 tors. eta vs tors. theta energy: -175.924 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -2027.027210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.027210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.671223 (E_RNA) where: Base-Base interactions energy: -1390.389 where: short stacking energy: -572.936 Base-Backbone interact. energy: 1.013 local terms energy: -641.295069 where: bonds (distance) C4'-P energy: -104.595 bonds (distance) P-C4' energy: -137.027 flat angles C4'-P-C4' energy: -145.354 flat angles P-C4'-P energy: -102.881 tors. eta vs tors. theta energy: -151.439 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1959.131715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.131715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.873649 (E_RNA) where: Base-Base interactions energy: -1383.855 where: short stacking energy: -540.630 Base-Backbone interact. energy: -6.248 local terms energy: -571.771165 where: bonds (distance) C4'-P energy: -117.181 bonds (distance) P-C4' energy: -113.886 flat angles C4'-P-C4' energy: -144.830 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -135.173 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: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1874.236714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.236714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.694467 (E_RNA) where: Base-Base interactions energy: -1284.892 where: short stacking energy: -501.259 Base-Backbone interact. energy: 2.708 local terms energy: -597.510564 where: bonds (distance) C4'-P energy: -140.531 bonds (distance) P-C4' energy: -122.899 flat angles C4'-P-C4' energy: -121.924 flat angles P-C4'-P energy: -71.232 tors. eta vs tors. theta energy: -140.925 Dist. restrs. and SS energy: 5.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2621.054770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.054770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.258196 (E_RNA) where: Base-Base interactions energy: -1823.386 where: short stacking energy: -738.884 Base-Backbone interact. energy: -3.257 local terms energy: -796.615216 where: bonds (distance) C4'-P energy: -141.824 bonds (distance) P-C4' energy: -157.797 flat angles C4'-P-C4' energy: -172.549 flat angles P-C4'-P energy: -111.731 tors. eta vs tors. theta energy: -212.715 Dist. restrs. and SS energy: 2.203 (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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2538.827969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.827969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.230603 (E_RNA) where: Base-Base interactions energy: -1779.522 where: short stacking energy: -734.011 Base-Backbone interact. energy: -3.958 local terms energy: -756.751322 where: bonds (distance) C4'-P energy: -125.177 bonds (distance) P-C4' energy: -140.601 flat angles C4'-P-C4' energy: -169.481 flat angles P-C4'-P energy: -106.312 tors. eta vs tors. theta energy: -215.181 Dist. restrs. and SS energy: 1.403 (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: 9 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2453.923653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.923653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.072390 (E_RNA) where: Base-Base interactions energy: -1703.798 where: short stacking energy: -718.281 Base-Backbone interact. energy: -0.633 local terms energy: -751.641388 where: bonds (distance) C4'-P energy: -136.934 bonds (distance) P-C4' energy: -133.372 flat angles C4'-P-C4' energy: -164.027 flat angles P-C4'-P energy: -112.266 tors. eta vs tors. theta energy: -205.042 Dist. restrs. and SS energy: 2.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -2400.442648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.442648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.239008 (E_RNA) where: Base-Base interactions energy: -1673.303 where: short stacking energy: -700.067 Base-Backbone interact. energy: -3.229 local terms energy: -725.706544 where: bonds (distance) C4'-P energy: -121.674 bonds (distance) P-C4' energy: -145.994 flat angles C4'-P-C4' energy: -153.545 flat angles P-C4'-P energy: -103.372 tors. eta vs tors. theta energy: -201.121 Dist. restrs. and SS energy: 1.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -2329.438331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.438331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.297043 (E_RNA) where: Base-Base interactions energy: -1620.630 where: short stacking energy: -675.894 Base-Backbone interact. energy: -2.787 local terms energy: -711.880582 where: bonds (distance) C4'-P energy: -143.374 bonds (distance) P-C4' energy: -131.347 flat angles C4'-P-C4' energy: -151.268 flat angles P-C4'-P energy: -89.530 tors. eta vs tors. theta energy: -196.363 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: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -2211.382227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.382227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.631736 (E_RNA) where: Base-Base interactions energy: -1509.275 where: short stacking energy: -634.198 Base-Backbone interact. energy: -4.618 local terms energy: -700.738890 where: bonds (distance) C4'-P energy: -136.785 bonds (distance) P-C4' energy: -130.809 flat angles C4'-P-C4' energy: -151.476 flat angles P-C4'-P energy: -107.004 tors. eta vs tors. theta energy: -174.665 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: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -2159.244593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.244593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.499997 (E_RNA) where: Base-Base interactions energy: -1517.649 where: short stacking energy: -626.875 Base-Backbone interact. energy: -3.141 local terms energy: -642.709694 where: bonds (distance) C4'-P energy: -114.774 bonds (distance) P-C4' energy: -125.513 flat angles C4'-P-C4' energy: -143.742 flat angles P-C4'-P energy: -89.729 tors. eta vs tors. theta energy: -168.951 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: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -2006.279931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.279931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.364893 (E_RNA) where: Base-Base interactions energy: -1406.379 where: short stacking energy: -587.355 Base-Backbone interact. energy: 0.862 local terms energy: -604.848549 where: bonds (distance) C4'-P energy: -91.954 bonds (distance) P-C4' energy: -127.343 flat angles C4'-P-C4' energy: -143.231 flat angles P-C4'-P energy: -94.405 tors. eta vs tors. theta energy: -147.915 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -2003.191096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.191096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.237766 (E_RNA) where: Base-Base interactions energy: -1408.484 where: short stacking energy: -564.002 Base-Backbone interact. energy: -4.416 local terms energy: -594.337858 where: bonds (distance) C4'-P energy: -115.081 bonds (distance) P-C4' energy: -121.348 flat angles C4'-P-C4' energy: -129.304 flat angles P-C4'-P energy: -79.431 tors. eta vs tors. theta energy: -149.173 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: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1906.473657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.473657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.933342 (E_RNA) where: Base-Base interactions energy: -1350.083 where: short stacking energy: -536.520 Base-Backbone interact. energy: 2.037 local terms energy: -563.886988 where: bonds (distance) C4'-P energy: -102.475 bonds (distance) P-C4' energy: -117.786 flat angles C4'-P-C4' energy: -131.792 flat angles P-C4'-P energy: -77.629 tors. eta vs tors. theta energy: -134.205 Dist. restrs. and SS energy: 5.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2610.055757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.055757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.054145 (E_RNA) where: Base-Base interactions energy: -1803.176 where: short stacking energy: -763.988 Base-Backbone interact. energy: -2.999 local terms energy: -805.879189 where: bonds (distance) C4'-P energy: -143.760 bonds (distance) P-C4' energy: -158.516 flat angles C4'-P-C4' energy: -178.139 flat angles P-C4'-P energy: -112.125 tors. eta vs tors. theta energy: -213.340 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: 2, replica: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2552.856356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.856356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.759452 (E_RNA) where: Base-Base interactions energy: -1767.030 where: short stacking energy: -755.798 Base-Backbone interact. energy: -4.252 local terms energy: -782.476567 where: bonds (distance) C4'-P energy: -133.368 bonds (distance) P-C4' energy: -147.662 flat angles C4'-P-C4' energy: -167.206 flat angles P-C4'-P energy: -119.809 tors. eta vs tors. theta energy: -214.430 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -2495.570792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.570792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.622024 (E_RNA) where: Base-Base interactions energy: -1721.344 where: short stacking energy: -760.599 Base-Backbone interact. energy: -1.599 local terms energy: -774.679684 where: bonds (distance) C4'-P energy: -156.767 bonds (distance) P-C4' energy: -135.716 flat angles C4'-P-C4' energy: -164.795 flat angles P-C4'-P energy: -109.332 tors. eta vs tors. theta energy: -208.070 Dist. restrs. and SS energy: 2.051 (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: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -2397.515292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.515292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.840418 (E_RNA) where: Base-Base interactions energy: -1640.587 where: short stacking energy: -707.351 Base-Backbone interact. energy: -2.840 local terms energy: -756.412866 where: bonds (distance) C4'-P energy: -136.760 bonds (distance) P-C4' energy: -131.803 flat angles C4'-P-C4' energy: -169.183 flat angles P-C4'-P energy: -109.684 tors. eta vs tors. theta energy: -208.983 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: 5, replica: 1 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -2273.341869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.341869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.205032 (E_RNA) where: Base-Base interactions energy: -1579.684 where: short stacking energy: -686.106 Base-Backbone interact. energy: -3.890 local terms energy: -696.631177 where: bonds (distance) C4'-P energy: -121.775 bonds (distance) P-C4' energy: -126.527 flat angles C4'-P-C4' energy: -153.598 flat angles P-C4'-P energy: -106.105 tors. eta vs tors. theta energy: -188.627 Dist. restrs. and SS energy: 6.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -2232.277404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.277404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.057078 (E_RNA) where: Base-Base interactions energy: -1549.174 where: short stacking energy: -646.706 Base-Backbone interact. energy: -3.519 local terms energy: -683.364991 where: bonds (distance) C4'-P energy: -120.198 bonds (distance) P-C4' energy: -137.459 flat angles C4'-P-C4' energy: -161.757 flat angles P-C4'-P energy: -90.900 tors. eta vs tors. theta energy: -173.051 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -2117.063750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.063750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.953801 (E_RNA) where: Base-Base interactions energy: -1474.331 where: short stacking energy: -614.088 Base-Backbone interact. energy: -2.581 local terms energy: -647.042593 where: bonds (distance) C4'-P energy: -118.215 bonds (distance) P-C4' energy: -116.668 flat angles C4'-P-C4' energy: -154.765 flat angles P-C4'-P energy: -87.842 tors. eta vs tors. theta energy: -169.553 Dist. restrs. and SS energy: 6.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -2011.918469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.918469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.403364 (E_RNA) where: Base-Base interactions energy: -1397.025 where: short stacking energy: -569.459 Base-Backbone interact. energy: -0.085 local terms energy: -618.293305 where: bonds (distance) C4'-P energy: -126.104 bonds (distance) P-C4' energy: -119.915 flat angles C4'-P-C4' energy: -138.800 flat angles P-C4'-P energy: -89.740 tors. eta vs tors. theta energy: -143.734 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1936.056545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.056545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.790750 (E_RNA) where: Base-Base interactions energy: -1369.570 where: short stacking energy: -541.838 Base-Backbone interact. energy: -1.249 local terms energy: -568.971391 where: bonds (distance) C4'-P energy: -108.065 bonds (distance) P-C4' energy: -120.079 flat angles C4'-P-C4' energy: -131.596 flat angles P-C4'-P energy: -80.132 tors. eta vs tors. theta energy: -129.101 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: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1841.475354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.475354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.238428 (E_RNA) where: Base-Base interactions energy: -1306.634 where: short stacking energy: -522.716 Base-Backbone interact. energy: -1.005 local terms energy: -538.599729 where: bonds (distance) C4'-P energy: -109.587 bonds (distance) P-C4' energy: -98.547 flat angles C4'-P-C4' energy: -140.647 flat angles P-C4'-P energy: -69.819 tors. eta vs tors. theta energy: -120.000 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2609.157597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.157597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.741560 (E_RNA) where: Base-Base interactions energy: -1816.188 where: short stacking energy: -768.614 Base-Backbone interact. energy: -2.242 local terms energy: -792.312316 where: bonds (distance) C4'-P energy: -144.195 bonds (distance) P-C4' energy: -142.709 flat angles C4'-P-C4' energy: -168.230 flat angles P-C4'-P energy: -111.384 tors. eta vs tors. theta energy: -225.794 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2568.396406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2568.396406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.666298 (E_RNA) where: Base-Base interactions energy: -1771.102 where: short stacking energy: -775.072 Base-Backbone interact. energy: -2.880 local terms energy: -797.684681 where: bonds (distance) C4'-P energy: -143.353 bonds (distance) P-C4' energy: -149.146 flat angles C4'-P-C4' energy: -179.492 flat angles P-C4'-P energy: -103.088 tors. eta vs tors. theta energy: -222.605 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: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -2404.923692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.923692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2408.080119 (E_RNA) where: Base-Base interactions energy: -1639.057 where: short stacking energy: -706.802 Base-Backbone interact. energy: -1.771 local terms energy: -767.252308 where: bonds (distance) C4'-P energy: -149.383 bonds (distance) P-C4' energy: -138.901 flat angles C4'-P-C4' energy: -174.724 flat angles P-C4'-P energy: -108.362 tors. eta vs tors. theta energy: -195.882 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -2373.316296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.316296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.714693 (E_RNA) where: Base-Base interactions energy: -1603.479 where: short stacking energy: -690.012 Base-Backbone interact. energy: -1.127 local terms energy: -771.108972 where: bonds (distance) C4'-P energy: -154.144 bonds (distance) P-C4' energy: -152.527 flat angles C4'-P-C4' energy: -161.498 flat angles P-C4'-P energy: -109.406 tors. eta vs tors. theta energy: -193.534 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -2321.490152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.490152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.216896 (E_RNA) where: Base-Base interactions energy: -1621.854 where: short stacking energy: -690.233 Base-Backbone interact. energy: -5.599 local terms energy: -705.763781 where: bonds (distance) C4'-P energy: -128.706 bonds (distance) P-C4' energy: -138.821 flat angles C4'-P-C4' energy: -166.351 flat angles P-C4'-P energy: -85.418 tors. eta vs tors. theta energy: -186.467 Dist. restrs. and SS energy: 11.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -2168.105921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.105921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.096619 (E_RNA) where: Base-Base interactions energy: -1513.179 where: short stacking energy: -621.006 Base-Backbone interact. energy: 0.942 local terms energy: -658.860251 where: bonds (distance) C4'-P energy: -125.174 bonds (distance) P-C4' energy: -122.376 flat angles C4'-P-C4' energy: -143.636 flat angles P-C4'-P energy: -100.807 tors. eta vs tors. theta energy: -166.868 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: 7, replica: 3 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -2119.738689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.738689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.459079 (E_RNA) where: Base-Base interactions energy: -1514.133 where: short stacking energy: -643.323 Base-Backbone interact. energy: 2.283 local terms energy: -610.608584 where: bonds (distance) C4'-P energy: -103.190 bonds (distance) P-C4' energy: -126.450 flat angles C4'-P-C4' energy: -139.207 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -157.815 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -2044.208481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.208481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.005876 (E_RNA) where: Base-Base interactions energy: -1454.504 where: short stacking energy: -605.276 Base-Backbone interact. energy: -2.896 local terms energy: -589.606353 where: bonds (distance) C4'-P energy: -95.166 bonds (distance) P-C4' energy: -105.057 flat angles C4'-P-C4' energy: -133.319 flat angles P-C4'-P energy: -96.581 tors. eta vs tors. theta energy: -159.484 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: 9, replica: 10 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1947.394718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.394718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.616432 (E_RNA) where: Base-Base interactions energy: -1369.907 where: short stacking energy: -542.164 Base-Backbone interact. energy: -2.722 local terms energy: -577.987563 where: bonds (distance) C4'-P energy: -109.792 bonds (distance) P-C4' energy: -100.310 flat angles C4'-P-C4' energy: -129.220 flat angles P-C4'-P energy: -92.465 tors. eta vs tors. theta energy: -146.201 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: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1854.302679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.302679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.742726 (E_RNA) where: Base-Base interactions energy: -1332.081 where: short stacking energy: -535.190 Base-Backbone interact. energy: 4.027 local terms energy: -534.689025 where: bonds (distance) C4'-P energy: -99.870 bonds (distance) P-C4' energy: -109.508 flat angles C4'-P-C4' energy: -128.728 flat angles P-C4'-P energy: -71.205 tors. eta vs tors. theta energy: -125.378 Dist. restrs. and SS energy: 8.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2621.050765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.050765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.085701 (E_RNA) where: Base-Base interactions energy: -1811.597 where: short stacking energy: -759.556 Base-Backbone interact. energy: -2.946 local terms energy: -808.542482 where: bonds (distance) C4'-P energy: -155.022 bonds (distance) P-C4' energy: -151.842 flat angles C4'-P-C4' energy: -159.025 flat angles P-C4'-P energy: -122.681 tors. eta vs tors. theta energy: -219.972 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2521.822551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.822551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.798888 (E_RNA) where: Base-Base interactions energy: -1733.876 where: short stacking energy: -745.506 Base-Backbone interact. energy: -2.193 local terms energy: -787.729524 where: bonds (distance) C4'-P energy: -152.805 bonds (distance) P-C4' energy: -149.601 flat angles C4'-P-C4' energy: -174.620 flat angles P-C4'-P energy: -94.348 tors. eta vs tors. theta energy: -216.356 Dist. restrs. and SS energy: 1.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -2414.263055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.263055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.016974 (E_RNA) where: Base-Base interactions energy: -1632.612 where: short stacking energy: -681.664 Base-Backbone interact. energy: -0.483 local terms energy: -783.921818 where: bonds (distance) C4'-P energy: -158.457 bonds (distance) P-C4' energy: -152.483 flat angles C4'-P-C4' energy: -176.541 flat angles P-C4'-P energy: -100.997 tors. eta vs tors. theta energy: -195.444 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -2358.558792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.558792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.793930 (E_RNA) where: Base-Base interactions energy: -1638.680 where: short stacking energy: -678.366 Base-Backbone interact. energy: 2.615 local terms energy: -724.728844 where: bonds (distance) C4'-P energy: -157.091 bonds (distance) P-C4' energy: -126.437 flat angles C4'-P-C4' energy: -154.795 flat angles P-C4'-P energy: -103.683 tors. eta vs tors. theta energy: -182.722 Dist. restrs. and SS energy: 2.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -2318.261835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.261835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.866712 (E_RNA) where: Base-Base interactions energy: -1647.574 where: short stacking energy: -690.359 Base-Backbone interact. energy: 0.988 local terms energy: -683.281428 where: bonds (distance) C4'-P energy: -107.391 bonds (distance) P-C4' energy: -118.100 flat angles C4'-P-C4' energy: -163.158 flat angles P-C4'-P energy: -106.765 tors. eta vs tors. theta energy: -187.868 Dist. restrs. and SS energy: 11.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -2176.622548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.622548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.477724 (E_RNA) where: Base-Base interactions energy: -1500.117 where: short stacking energy: -601.275 Base-Backbone interact. energy: -0.367 local terms energy: -678.993442 where: bonds (distance) C4'-P energy: -123.273 bonds (distance) P-C4' energy: -134.051 flat angles C4'-P-C4' energy: -145.638 flat angles P-C4'-P energy: -104.382 tors. eta vs tors. theta energy: -171.649 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: 3 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -2116.179175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.179175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.525079 (E_RNA) where: Base-Base interactions energy: -1494.395 where: short stacking energy: -626.836 Base-Backbone interact. energy: 1.169 local terms energy: -626.298989 where: bonds (distance) C4'-P energy: -134.392 bonds (distance) P-C4' energy: -98.177 flat angles C4'-P-C4' energy: -135.669 flat angles P-C4'-P energy: -95.591 tors. eta vs tors. theta energy: -162.470 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: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -2039.510687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.510687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.802878 (E_RNA) where: Base-Base interactions energy: -1404.216 where: short stacking energy: -566.544 Base-Backbone interact. energy: -2.973 local terms energy: -636.613807 where: bonds (distance) C4'-P energy: -116.434 bonds (distance) P-C4' energy: -120.909 flat angles C4'-P-C4' energy: -153.403 flat angles P-C4'-P energy: -91.836 tors. eta vs tors. theta energy: -154.033 Dist. restrs. and SS energy: 4.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1959.079273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.079273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.258713 (E_RNA) where: Base-Base interactions energy: -1383.520 where: short stacking energy: -581.805 Base-Backbone interact. energy: -1.078 local terms energy: -577.661223 where: bonds (distance) C4'-P energy: -104.270 bonds (distance) P-C4' energy: -126.676 flat angles C4'-P-C4' energy: -135.700 flat angles P-C4'-P energy: -75.954 tors. eta vs tors. theta energy: -135.061 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: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1843.703866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.703866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.036485 (E_RNA) where: Base-Base interactions energy: -1307.566 where: short stacking energy: -511.664 Base-Backbone interact. energy: 0.382 local terms energy: -542.852825 where: bonds (distance) C4'-P energy: -91.970 bonds (distance) P-C4' energy: -121.414 flat angles C4'-P-C4' energy: -111.778 flat angles P-C4'-P energy: -84.219 tors. eta vs tors. theta energy: -133.473 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2612.424190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.424190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.893195 (E_RNA) where: Base-Base interactions energy: -1815.532 where: short stacking energy: -786.681 Base-Backbone interact. energy: -4.442 local terms energy: -794.919195 where: bonds (distance) C4'-P energy: -168.256 bonds (distance) P-C4' energy: -139.916 flat angles C4'-P-C4' energy: -157.043 flat angles P-C4'-P energy: -106.943 tors. eta vs tors. theta energy: -222.762 Dist. restrs. and SS energy: 2.469 (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: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2536.638254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.638254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.598017 (E_RNA) where: Base-Base interactions energy: -1748.763 where: short stacking energy: -731.371 Base-Backbone interact. energy: -2.554 local terms energy: -787.281614 where: bonds (distance) C4'-P energy: -143.203 bonds (distance) P-C4' energy: -136.860 flat angles C4'-P-C4' energy: -169.710 flat angles P-C4'-P energy: -121.205 tors. eta vs tors. theta energy: -216.304 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2446.612924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.612924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.827467 (E_RNA) where: Base-Base interactions energy: -1664.628 where: short stacking energy: -731.992 Base-Backbone interact. energy: -3.871 local terms energy: -780.328254 where: bonds (distance) C4'-P energy: -143.915 bonds (distance) P-C4' energy: -153.964 flat angles C4'-P-C4' energy: -170.407 flat angles P-C4'-P energy: -108.280 tors. eta vs tors. theta energy: -203.762 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -2359.939326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.939326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.040050 (E_RNA) where: Base-Base interactions energy: -1626.462 where: short stacking energy: -678.904 Base-Backbone interact. energy: 3.163 local terms energy: -744.741250 where: bonds (distance) C4'-P energy: -145.157 bonds (distance) P-C4' energy: -150.897 flat angles C4'-P-C4' energy: -166.803 flat angles P-C4'-P energy: -90.790 tors. eta vs tors. theta energy: -191.094 Dist. restrs. and SS energy: 8.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -2345.421290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.421290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.750121 (E_RNA) where: Base-Base interactions energy: -1645.947 where: short stacking energy: -672.641 Base-Backbone interact. energy: -0.675 local terms energy: -701.128355 where: bonds (distance) C4'-P energy: -113.461 bonds (distance) P-C4' energy: -149.693 flat angles C4'-P-C4' energy: -154.910 flat angles P-C4'-P energy: -93.250 tors. eta vs tors. theta energy: -189.813 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -2177.596360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.596360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.688947 (E_RNA) where: Base-Base interactions energy: -1526.645 where: short stacking energy: -633.551 Base-Backbone interact. energy: 0.438 local terms energy: -653.481825 where: bonds (distance) C4'-P energy: -114.973 bonds (distance) P-C4' energy: -131.323 flat angles C4'-P-C4' energy: -155.186 flat angles P-C4'-P energy: -89.685 tors. eta vs tors. theta energy: -162.315 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -2107.022843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.022843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.039999 (E_RNA) where: Base-Base interactions energy: -1479.326 where: short stacking energy: -605.260 Base-Backbone interact. energy: -4.233 local terms energy: -626.481415 where: bonds (distance) C4'-P energy: -125.095 bonds (distance) P-C4' energy: -117.275 flat angles C4'-P-C4' energy: -125.127 flat angles P-C4'-P energy: -95.108 tors. eta vs tors. theta energy: -163.876 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: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -2079.988590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.988590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.905667 (E_RNA) where: Base-Base interactions energy: -1434.557 where: short stacking energy: -594.504 Base-Backbone interact. energy: -2.607 local terms energy: -645.741878 where: bonds (distance) C4'-P energy: -124.683 bonds (distance) P-C4' energy: -126.386 flat angles C4'-P-C4' energy: -151.986 flat angles P-C4'-P energy: -79.627 tors. eta vs tors. theta energy: -163.060 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: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1944.777051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.777051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.314068 (E_RNA) where: Base-Base interactions energy: -1362.333 where: short stacking energy: -555.977 Base-Backbone interact. energy: 3.603 local terms energy: -589.584309 where: bonds (distance) C4'-P energy: -109.623 bonds (distance) P-C4' energy: -116.136 flat angles C4'-P-C4' energy: -133.605 flat angles P-C4'-P energy: -93.661 tors. eta vs tors. theta energy: -136.559 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: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1825.480011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.480011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.001276 (E_RNA) where: Base-Base interactions energy: -1290.502 where: short stacking energy: -525.598 Base-Backbone interact. energy: -0.321 local terms energy: -545.177813 where: bonds (distance) C4'-P energy: -118.098 bonds (distance) P-C4' energy: -101.417 flat angles C4'-P-C4' energy: -113.003 flat angles P-C4'-P energy: -85.900 tors. eta vs tors. theta energy: -126.761 Dist. restrs. and SS energy: 10.521 (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: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2607.475870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.475870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.235416 (E_RNA) where: Base-Base interactions energy: -1791.723 where: short stacking energy: -745.154 Base-Backbone interact. energy: -6.791 local terms energy: -811.721631 where: bonds (distance) C4'-P energy: -166.198 bonds (distance) P-C4' energy: -143.501 flat angles C4'-P-C4' energy: -155.206 flat angles P-C4'-P energy: -124.746 tors. eta vs tors. theta energy: -222.071 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: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2521.758453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.758453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.123293 (E_RNA) where: Base-Base interactions energy: -1726.794 where: short stacking energy: -744.007 Base-Backbone interact. energy: -0.789 local terms energy: -795.540510 where: bonds (distance) C4'-P energy: -133.025 bonds (distance) P-C4' energy: -157.355 flat angles C4'-P-C4' energy: -174.963 flat angles P-C4'-P energy: -124.762 tors. eta vs tors. theta energy: -205.435 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2451.023063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.023063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.062293 (E_RNA) where: Base-Base interactions energy: -1719.009 where: short stacking energy: -699.072 Base-Backbone interact. energy: -1.607 local terms energy: -733.446099 where: bonds (distance) C4'-P energy: -141.804 bonds (distance) P-C4' energy: -126.953 flat angles C4'-P-C4' energy: -164.899 flat angles P-C4'-P energy: -106.999 tors. eta vs tors. theta energy: -192.791 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: 4, replica: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -2420.300112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.300112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.100878 (E_RNA) where: Base-Base interactions energy: -1633.395 where: short stacking energy: -718.648 Base-Backbone interact. energy: -2.894 local terms energy: -785.812641 where: bonds (distance) C4'-P energy: -154.930 bonds (distance) P-C4' energy: -144.539 flat angles C4'-P-C4' energy: -168.076 flat angles P-C4'-P energy: -114.396 tors. eta vs tors. theta energy: -203.872 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: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -2318.980605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.980605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.885482 (E_RNA) where: Base-Base interactions energy: -1598.854 where: short stacking energy: -671.354 Base-Backbone interact. energy: -2.794 local terms energy: -723.237365 where: bonds (distance) C4'-P energy: -117.863 bonds (distance) P-C4' energy: -137.316 flat angles C4'-P-C4' energy: -170.911 flat angles P-C4'-P energy: -105.430 tors. eta vs tors. theta energy: -191.717 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -2225.600535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.600535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.809664 (E_RNA) where: Base-Base interactions energy: -1543.309 where: short stacking energy: -626.326 Base-Backbone interact. energy: -0.686 local terms energy: -683.815155 where: bonds (distance) C4'-P energy: -135.940 bonds (distance) P-C4' energy: -128.579 flat angles C4'-P-C4' energy: -147.864 flat angles P-C4'-P energy: -92.105 tors. eta vs tors. theta energy: -179.328 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -2139.914995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.914995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.775482 (E_RNA) where: Base-Base interactions energy: -1491.793 where: short stacking energy: -618.803 Base-Backbone interact. energy: -2.539 local terms energy: -649.442984 where: bonds (distance) C4'-P energy: -146.645 bonds (distance) P-C4' energy: -122.276 flat angles C4'-P-C4' energy: -133.442 flat angles P-C4'-P energy: -71.908 tors. eta vs tors. theta energy: -175.172 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: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1984.957923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.957923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.330955 (E_RNA) where: Base-Base interactions energy: -1377.094 where: short stacking energy: -558.602 Base-Backbone interact. energy: -1.837 local terms energy: -609.399569 where: bonds (distance) C4'-P energy: -118.966 bonds (distance) P-C4' energy: -122.575 flat angles C4'-P-C4' energy: -119.860 flat angles P-C4'-P energy: -96.985 tors. eta vs tors. theta energy: -151.014 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: 9, replica: 10 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1975.846492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.846492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.965268 (E_RNA) where: Base-Base interactions energy: -1392.480 where: short stacking energy: -561.811 Base-Backbone interact. energy: -2.030 local terms energy: -583.455156 where: bonds (distance) C4'-P energy: -97.100 bonds (distance) P-C4' energy: -130.034 flat angles C4'-P-C4' energy: -136.573 flat angles P-C4'-P energy: -84.431 tors. eta vs tors. theta energy: -135.318 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: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1825.462178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.462178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.481876 (E_RNA) where: Base-Base interactions energy: -1306.884 where: short stacking energy: -530.813 Base-Backbone interact. energy: -0.372 local terms energy: -527.226240 where: bonds (distance) C4'-P energy: -113.939 bonds (distance) P-C4' energy: -99.428 flat angles C4'-P-C4' energy: -129.440 flat angles P-C4'-P energy: -69.954 tors. eta vs tors. theta energy: -114.466 Dist. restrs. and SS energy: 9.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2633.636542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.636542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.990876 (E_RNA) where: Base-Base interactions energy: -1814.803 where: short stacking energy: -772.374 Base-Backbone interact. energy: -3.147 local terms energy: -818.041224 where: bonds (distance) C4'-P energy: -153.630 bonds (distance) P-C4' energy: -143.225 flat angles C4'-P-C4' energy: -176.266 flat angles P-C4'-P energy: -109.306 tors. eta vs tors. theta energy: -235.614 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2515.950614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.950614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.610333 (E_RNA) where: Base-Base interactions energy: -1748.270 where: short stacking energy: -739.594 Base-Backbone interact. energy: -7.315 local terms energy: -762.025644 where: bonds (distance) C4'-P energy: -149.578 bonds (distance) P-C4' energy: -139.723 flat angles C4'-P-C4' energy: -169.920 flat angles P-C4'-P energy: -96.356 tors. eta vs tors. theta energy: -206.449 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2458.775762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.775762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.832569 (E_RNA) where: Base-Base interactions energy: -1709.966 where: short stacking energy: -712.243 Base-Backbone interact. energy: -1.795 local terms energy: -749.071556 where: bonds (distance) C4'-P energy: -138.113 bonds (distance) P-C4' energy: -131.242 flat angles C4'-P-C4' energy: -163.077 flat angles P-C4'-P energy: -110.196 tors. eta vs tors. theta energy: -206.444 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -2362.277878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.277878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.518979 (E_RNA) where: Base-Base interactions energy: -1662.207 where: short stacking energy: -693.948 Base-Backbone interact. energy: 0.265 local terms energy: -706.576985 where: bonds (distance) C4'-P energy: -129.483 bonds (distance) P-C4' energy: -132.007 flat angles C4'-P-C4' energy: -145.360 flat angles P-C4'-P energy: -102.437 tors. eta vs tors. theta energy: -197.291 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: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -2261.300701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2261.300701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.472540 (E_RNA) where: Base-Base interactions energy: -1588.749 where: short stacking energy: -680.562 Base-Backbone interact. energy: -1.560 local terms energy: -673.163947 where: bonds (distance) C4'-P energy: -124.609 bonds (distance) P-C4' energy: -128.742 flat angles C4'-P-C4' energy: -141.156 flat angles P-C4'-P energy: -102.612 tors. eta vs tors. theta energy: -176.045 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -2225.186266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.186266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.145137 (E_RNA) where: Base-Base interactions energy: -1543.912 where: short stacking energy: -650.010 Base-Backbone interact. energy: -0.585 local terms energy: -682.648707 where: bonds (distance) C4'-P energy: -127.809 bonds (distance) P-C4' energy: -120.607 flat angles C4'-P-C4' energy: -154.739 flat angles P-C4'-P energy: -90.722 tors. eta vs tors. theta energy: -188.772 Dist. restrs. and SS energy: 1.959 (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: 63 Temperature: 1.200000 Total energy: -2130.206836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.206836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.164878 (E_RNA) where: Base-Base interactions energy: -1479.729 where: short stacking energy: -601.751 Base-Backbone interact. energy: -4.516 local terms energy: -647.919763 where: bonds (distance) C4'-P energy: -125.075 bonds (distance) P-C4' energy: -122.787 flat angles C4'-P-C4' energy: -135.712 flat angles P-C4'-P energy: -94.426 tors. eta vs tors. theta energy: -169.920 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -2027.557455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.557455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.895072 (E_RNA) where: Base-Base interactions energy: -1383.984 where: short stacking energy: -568.614 Base-Backbone interact. energy: 2.387 local terms energy: -649.297638 where: bonds (distance) C4'-P energy: -134.052 bonds (distance) P-C4' energy: -128.283 flat angles C4'-P-C4' energy: -149.628 flat angles P-C4'-P energy: -86.917 tors. eta vs tors. theta energy: -150.418 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: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1938.498873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.498873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.188182 (E_RNA) where: Base-Base interactions energy: -1364.191 where: short stacking energy: -578.401 Base-Backbone interact. energy: 2.772 local terms energy: -580.768311 where: bonds (distance) C4'-P energy: -108.418 bonds (distance) P-C4' energy: -98.030 flat angles C4'-P-C4' energy: -131.799 flat angles P-C4'-P energy: -93.990 tors. eta vs tors. theta energy: -148.531 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: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -1831.457525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.457525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.246868 (E_RNA) where: Base-Base interactions energy: -1289.676 where: short stacking energy: -499.858 Base-Backbone interact. energy: -3.832 local terms energy: -541.738986 where: bonds (distance) C4'-P energy: -106.354 bonds (distance) P-C4' energy: -117.704 flat angles C4'-P-C4' energy: -123.813 flat angles P-C4'-P energy: -74.657 tors. eta vs tors. theta energy: -119.211 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2624.343193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.343193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.614590 (E_RNA) where: Base-Base interactions energy: -1826.045 where: short stacking energy: -766.989 Base-Backbone interact. energy: -5.592 local terms energy: -793.977994 where: bonds (distance) C4'-P energy: -143.887 bonds (distance) P-C4' energy: -133.136 flat angles C4'-P-C4' energy: -171.044 flat angles P-C4'-P energy: -127.406 tors. eta vs tors. theta energy: -218.504 Dist. restrs. and SS energy: 1.271 (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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2524.044821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.044821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.682641 (E_RNA) where: Base-Base interactions energy: -1751.567 where: short stacking energy: -748.281 Base-Backbone interact. energy: -4.027 local terms energy: -770.088333 where: bonds (distance) C4'-P energy: -122.446 bonds (distance) P-C4' energy: -153.805 flat angles C4'-P-C4' energy: -166.476 flat angles P-C4'-P energy: -112.888 tors. eta vs tors. theta energy: -214.474 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2485.487149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.487149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.263745 (E_RNA) where: Base-Base interactions energy: -1743.859 where: short stacking energy: -722.391 Base-Backbone interact. energy: -0.271 local terms energy: -744.133868 where: bonds (distance) C4'-P energy: -120.618 bonds (distance) P-C4' energy: -147.109 flat angles C4'-P-C4' energy: -164.677 flat angles P-C4'-P energy: -120.667 tors. eta vs tors. theta energy: -191.063 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -2376.704652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.704652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.341858 (E_RNA) where: Base-Base interactions energy: -1655.222 where: short stacking energy: -702.121 Base-Backbone interact. energy: 2.662 local terms energy: -725.781729 where: bonds (distance) C4'-P energy: -142.616 bonds (distance) P-C4' energy: -135.957 flat angles C4'-P-C4' energy: -156.473 flat angles P-C4'-P energy: -95.589 tors. eta vs tors. theta energy: -195.146 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -2313.137336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.137336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.558864 (E_RNA) where: Base-Base interactions energy: -1618.657 where: short stacking energy: -655.831 Base-Backbone interact. energy: -3.652 local terms energy: -693.249167 where: bonds (distance) C4'-P energy: -125.827 bonds (distance) P-C4' energy: -130.666 flat angles C4'-P-C4' energy: -156.726 flat angles P-C4'-P energy: -81.265 tors. eta vs tors. theta energy: -198.765 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -2253.136140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.136140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.698719 (E_RNA) where: Base-Base interactions energy: -1563.341 where: short stacking energy: -626.527 Base-Backbone interact. energy: -0.399 local terms energy: -691.958459 where: bonds (distance) C4'-P energy: -109.934 bonds (distance) P-C4' energy: -141.667 flat angles C4'-P-C4' energy: -152.669 flat angles P-C4'-P energy: -104.290 tors. eta vs tors. theta energy: -183.398 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: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -2188.560866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.560866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.148302 (E_RNA) where: Base-Base interactions energy: -1516.374 where: short stacking energy: -628.874 Base-Backbone interact. energy: 3.653 local terms energy: -678.426810 where: bonds (distance) C4'-P energy: -116.645 bonds (distance) P-C4' energy: -147.004 flat angles C4'-P-C4' energy: -137.695 flat angles P-C4'-P energy: -101.108 tors. eta vs tors. theta energy: -175.974 Dist. restrs. and SS energy: 2.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -2013.308032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.308032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.606735 (E_RNA) where: Base-Base interactions energy: -1385.459 where: short stacking energy: -557.624 Base-Backbone interact. energy: -0.121 local terms energy: -631.027283 where: bonds (distance) C4'-P energy: -122.684 bonds (distance) P-C4' energy: -133.258 flat angles C4'-P-C4' energy: -132.096 flat angles P-C4'-P energy: -96.473 tors. eta vs tors. theta energy: -146.516 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: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1963.897348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.897348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.579082 (E_RNA) where: Base-Base interactions energy: -1350.265 where: short stacking energy: -533.006 Base-Backbone interact. energy: -4.117 local terms energy: -613.197753 where: bonds (distance) C4'-P energy: -99.407 bonds (distance) P-C4' energy: -135.487 flat angles C4'-P-C4' energy: -138.787 flat angles P-C4'-P energy: -94.416 tors. eta vs tors. theta energy: -145.100 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: 10, replica: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -1859.497822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.497822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.514236 (E_RNA) where: Base-Base interactions energy: -1351.014 where: short stacking energy: -543.416 Base-Backbone interact. energy: 4.161 local terms energy: -523.661564 where: bonds (distance) C4'-P energy: -98.588 bonds (distance) P-C4' energy: -95.343 flat angles C4'-P-C4' energy: -113.424 flat angles P-C4'-P energy: -77.167 tors. eta vs tors. theta energy: -139.140 Dist. restrs. and SS energy: 11.016 (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: 5 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2600.966978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.966978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.272831 (E_RNA) where: Base-Base interactions energy: -1778.405 where: short stacking energy: -757.401 Base-Backbone interact. energy: -4.327 local terms energy: -819.541135 where: bonds (distance) C4'-P energy: -161.188 bonds (distance) P-C4' energy: -155.806 flat angles C4'-P-C4' energy: -174.938 flat angles P-C4'-P energy: -103.433 tors. eta vs tors. theta energy: -224.177 Dist. restrs. and SS energy: 1.306 (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: 1 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2508.679628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.679628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.693828 (E_RNA) where: Base-Base interactions energy: -1757.904 where: short stacking energy: -731.435 Base-Backbone interact. energy: -3.974 local terms energy: -748.815387 where: bonds (distance) C4'-P energy: -127.456 bonds (distance) P-C4' energy: -135.402 flat angles C4'-P-C4' energy: -180.303 flat angles P-C4'-P energy: -108.053 tors. eta vs tors. theta energy: -197.603 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: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2498.193088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.193088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.461246 (E_RNA) where: Base-Base interactions energy: -1712.796 where: short stacking energy: -748.216 Base-Backbone interact. energy: -2.948 local terms energy: -784.717010 where: bonds (distance) C4'-P energy: -149.567 bonds (distance) P-C4' energy: -146.915 flat angles C4'-P-C4' energy: -168.707 flat angles P-C4'-P energy: -107.004 tors. eta vs tors. theta energy: -212.524 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -2398.984898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.984898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.960371 (E_RNA) where: Base-Base interactions energy: -1663.451 where: short stacking energy: -692.812 Base-Backbone interact. energy: -2.212 local terms energy: -735.296726 where: bonds (distance) C4'-P energy: -137.932 bonds (distance) P-C4' energy: -135.877 flat angles C4'-P-C4' energy: -173.505 flat angles P-C4'-P energy: -87.465 tors. eta vs tors. theta energy: -200.518 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: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -2322.478405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.478405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.354979 (E_RNA) where: Base-Base interactions energy: -1599.201 where: short stacking energy: -660.842 Base-Backbone interact. energy: 0.078 local terms energy: -725.231738 where: bonds (distance) C4'-P energy: -136.133 bonds (distance) P-C4' energy: -129.059 flat angles C4'-P-C4' energy: -164.604 flat angles P-C4'-P energy: -102.524 tors. eta vs tors. theta energy: -192.912 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -2217.840938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.840938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.636246 (E_RNA) where: Base-Base interactions energy: -1534.174 where: short stacking energy: -650.905 Base-Backbone interact. energy: -5.721 local terms energy: -679.740810 where: bonds (distance) C4'-P energy: -109.087 bonds (distance) P-C4' energy: -131.872 flat angles C4'-P-C4' energy: -158.780 flat angles P-C4'-P energy: -86.531 tors. eta vs tors. theta energy: -193.470 Dist. restrs. and SS energy: 1.795 (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: 7 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -2155.233109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.233109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.207735 (E_RNA) where: Base-Base interactions energy: -1506.084 where: short stacking energy: -609.839 Base-Backbone interact. energy: -5.440 local terms energy: -645.683697 where: bonds (distance) C4'-P energy: -115.051 bonds (distance) P-C4' energy: -114.606 flat angles C4'-P-C4' energy: -149.821 flat angles P-C4'-P energy: -94.252 tors. eta vs tors. theta energy: -171.954 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: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -2036.908195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.908195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.887769 (E_RNA) where: Base-Base interactions energy: -1417.976 where: short stacking energy: -592.158 Base-Backbone interact. energy: -1.482 local terms energy: -621.429869 where: bonds (distance) C4'-P energy: -122.890 bonds (distance) P-C4' energy: -129.363 flat angles C4'-P-C4' energy: -139.308 flat angles P-C4'-P energy: -74.564 tors. eta vs tors. theta energy: -155.304 Dist. restrs. and SS energy: 3.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1950.423203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.423203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.766687 (E_RNA) where: Base-Base interactions energy: -1389.898 where: short stacking energy: -563.998 Base-Backbone interact. energy: 7.203 local terms energy: -570.071460 where: bonds (distance) C4'-P energy: -98.193 bonds (distance) P-C4' energy: -101.903 flat angles C4'-P-C4' energy: -138.241 flat angles P-C4'-P energy: -79.187 tors. eta vs tors. theta energy: -152.548 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: 10, replica: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1811.215986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.215986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.843705 (E_RNA) where: Base-Base interactions energy: -1285.957 where: short stacking energy: -518.640 Base-Backbone interact. energy: -2.622 local terms energy: -540.264783 where: bonds (distance) C4'-P energy: -97.420 bonds (distance) P-C4' energy: -123.310 flat angles C4'-P-C4' energy: -142.206 flat angles P-C4'-P energy: -68.931 tors. eta vs tors. theta energy: -108.396 Dist. restrs. and SS energy: 17.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2619.547951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.547951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.461698 (E_RNA) where: Base-Base interactions energy: -1820.294 where: short stacking energy: -806.277 Base-Backbone interact. energy: -6.022 local terms energy: -795.145612 where: bonds (distance) C4'-P energy: -135.743 bonds (distance) P-C4' energy: -162.915 flat angles C4'-P-C4' energy: -171.964 flat angles P-C4'-P energy: -102.237 tors. eta vs tors. theta energy: -222.286 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: 2, replica: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2558.121944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.121944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.869609 (E_RNA) where: Base-Base interactions energy: -1782.562 where: short stacking energy: -740.185 Base-Backbone interact. energy: -1.206 local terms energy: -777.102031 where: bonds (distance) C4'-P energy: -135.960 bonds (distance) P-C4' energy: -143.487 flat angles C4'-P-C4' energy: -165.964 flat angles P-C4'-P energy: -112.261 tors. eta vs tors. theta energy: -219.430 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2480.696246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.696246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.018134 (E_RNA) where: Base-Base interactions energy: -1737.830 where: short stacking energy: -747.489 Base-Backbone interact. energy: -2.823 local terms energy: -742.364620 where: bonds (distance) C4'-P energy: -135.950 bonds (distance) P-C4' energy: -145.732 flat angles C4'-P-C4' energy: -149.604 flat angles P-C4'-P energy: -100.671 tors. eta vs tors. theta energy: -210.407 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -2396.974914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.974914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.445785 (E_RNA) where: Base-Base interactions energy: -1649.521 where: short stacking energy: -718.428 Base-Backbone interact. energy: -1.110 local terms energy: -748.814519 where: bonds (distance) C4'-P energy: -131.643 bonds (distance) P-C4' energy: -144.377 flat angles C4'-P-C4' energy: -152.471 flat angles P-C4'-P energy: -110.248 tors. eta vs tors. theta energy: -210.075 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -2311.467610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.467610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.217240 (E_RNA) where: Base-Base interactions energy: -1629.687 where: short stacking energy: -671.365 Base-Backbone interact. energy: -2.260 local terms energy: -684.269923 where: bonds (distance) C4'-P energy: -116.484 bonds (distance) P-C4' energy: -131.390 flat angles C4'-P-C4' energy: -146.140 flat angles P-C4'-P energy: -93.733 tors. eta vs tors. theta energy: -196.523 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -2199.124049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.124049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.264665 (E_RNA) where: Base-Base interactions energy: -1522.986 where: short stacking energy: -642.351 Base-Backbone interact. energy: -2.999 local terms energy: -675.279336 where: bonds (distance) C4'-P energy: -120.607 bonds (distance) P-C4' energy: -138.051 flat angles C4'-P-C4' energy: -149.869 flat angles P-C4'-P energy: -85.289 tors. eta vs tors. theta energy: -181.463 Dist. restrs. and SS energy: 2.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -2131.363691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.363691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.516592 (E_RNA) where: Base-Base interactions energy: -1498.874 where: short stacking energy: -598.564 Base-Backbone interact. energy: 0.985 local terms energy: -636.628137 where: bonds (distance) C4'-P energy: -105.559 bonds (distance) P-C4' energy: -130.096 flat angles C4'-P-C4' energy: -150.989 flat angles P-C4'-P energy: -88.858 tors. eta vs tors. theta energy: -161.126 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: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -2040.756181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.756181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.241098 (E_RNA) where: Base-Base interactions energy: -1431.067 where: short stacking energy: -599.763 Base-Backbone interact. energy: -1.449 local terms energy: -610.724876 where: bonds (distance) C4'-P energy: -94.987 bonds (distance) P-C4' energy: -133.718 flat angles C4'-P-C4' energy: -145.696 flat angles P-C4'-P energy: -92.321 tors. eta vs tors. theta energy: -144.002 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1978.088706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.088706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.110043 (E_RNA) where: Base-Base interactions energy: -1354.988 where: short stacking energy: -566.306 Base-Backbone interact. energy: -3.596 local terms energy: -623.526672 where: bonds (distance) C4'-P energy: -121.287 bonds (distance) P-C4' energy: -133.877 flat angles C4'-P-C4' energy: -141.394 flat angles P-C4'-P energy: -89.808 tors. eta vs tors. theta energy: -137.161 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: 10, replica: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1853.878007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.878007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.628625 (E_RNA) where: Base-Base interactions energy: -1289.212 where: short stacking energy: -506.273 Base-Backbone interact. energy: 2.320 local terms energy: -577.736651 where: bonds (distance) C4'-P energy: -121.255 bonds (distance) P-C4' energy: -114.903 flat angles C4'-P-C4' energy: -142.634 flat angles P-C4'-P energy: -70.607 tors. eta vs tors. theta energy: -128.337 Dist. restrs. and SS energy: 10.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2610.007104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.007104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.993383 (E_RNA) where: Base-Base interactions energy: -1820.329 where: short stacking energy: -787.957 Base-Backbone interact. energy: -4.566 local terms energy: -787.098723 where: bonds (distance) C4'-P energy: -149.469 bonds (distance) P-C4' energy: -151.448 flat angles C4'-P-C4' energy: -166.884 flat angles P-C4'-P energy: -99.299 tors. eta vs tors. theta energy: -219.999 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2535.045631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.045631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.510765 (E_RNA) where: Base-Base interactions energy: -1778.118 where: short stacking energy: -756.284 Base-Backbone interact. energy: -3.956 local terms energy: -755.436613 where: bonds (distance) C4'-P energy: -130.516 bonds (distance) P-C4' energy: -146.960 flat angles C4'-P-C4' energy: -150.492 flat angles P-C4'-P energy: -117.280 tors. eta vs tors. theta energy: -210.190 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: 3, replica: 1 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2515.313214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.313214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.957957 (E_RNA) where: Base-Base interactions energy: -1772.993 where: short stacking energy: -745.283 Base-Backbone interact. energy: 2.079 local terms energy: -747.043952 where: bonds (distance) C4'-P energy: -139.531 bonds (distance) P-C4' energy: -131.017 flat angles C4'-P-C4' energy: -153.782 flat angles P-C4'-P energy: -108.180 tors. eta vs tors. theta energy: -214.534 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: 4, replica: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -2356.437288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.437288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.635576 (E_RNA) where: Base-Base interactions energy: -1622.858 where: short stacking energy: -677.713 Base-Backbone interact. energy: -2.783 local terms energy: -732.994748 where: bonds (distance) C4'-P energy: -128.681 bonds (distance) P-C4' energy: -143.493 flat angles C4'-P-C4' energy: -165.330 flat angles P-C4'-P energy: -102.032 tors. eta vs tors. theta energy: -193.459 Dist. restrs. and SS energy: 2.198 (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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -2275.107194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.107194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.336397 (E_RNA) where: Base-Base interactions energy: -1571.894 where: short stacking energy: -617.024 Base-Backbone interact. energy: -4.657 local terms energy: -701.785300 where: bonds (distance) C4'-P energy: -129.545 bonds (distance) P-C4' energy: -137.649 flat angles C4'-P-C4' energy: -160.416 flat angles P-C4'-P energy: -103.717 tors. eta vs tors. theta energy: -170.459 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -2236.655314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.655314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.489280 (E_RNA) where: Base-Base interactions energy: -1576.311 where: short stacking energy: -645.761 Base-Backbone interact. energy: 0.027 local terms energy: -663.205484 where: bonds (distance) C4'-P energy: -124.849 bonds (distance) P-C4' energy: -113.258 flat angles C4'-P-C4' energy: -161.792 flat angles P-C4'-P energy: -99.776 tors. eta vs tors. theta energy: -163.531 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: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -2116.085288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.085288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.772273 (E_RNA) where: Base-Base interactions energy: -1461.726 where: short stacking energy: -610.448 Base-Backbone interact. energy: -1.468 local terms energy: -654.577940 where: bonds (distance) C4'-P energy: -121.001 bonds (distance) P-C4' energy: -129.683 flat angles C4'-P-C4' energy: -153.055 flat angles P-C4'-P energy: -90.840 tors. eta vs tors. theta energy: -159.999 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -2045.234017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.234017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.521233 (E_RNA) where: Base-Base interactions energy: -1440.564 where: short stacking energy: -616.137 Base-Backbone interact. energy: -1.830 local terms energy: -606.126574 where: bonds (distance) C4'-P energy: -100.499 bonds (distance) P-C4' energy: -116.835 flat angles C4'-P-C4' energy: -135.673 flat angles P-C4'-P energy: -82.655 tors. eta vs tors. theta energy: -170.466 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1945.658678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.658678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.403337 (E_RNA) where: Base-Base interactions energy: -1357.027 where: short stacking energy: -545.611 Base-Backbone interact. energy: -2.642 local terms energy: -590.734190 where: bonds (distance) C4'-P energy: -129.934 bonds (distance) P-C4' energy: -116.694 flat angles C4'-P-C4' energy: -129.404 flat angles P-C4'-P energy: -77.752 tors. eta vs tors. theta energy: -136.950 Dist. restrs. and SS energy: 4.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1897.919416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.919416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.779414 (E_RNA) where: Base-Base interactions energy: -1332.431 where: short stacking energy: -548.803 Base-Backbone interact. energy: 3.980 local terms energy: -576.328251 where: bonds (distance) C4'-P energy: -110.251 bonds (distance) P-C4' energy: -112.666 flat angles C4'-P-C4' energy: -131.378 flat angles P-C4'-P energy: -81.342 tors. eta vs tors. theta energy: -140.691 Dist. restrs. and SS energy: 6.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2608.683518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.683518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.386379 (E_RNA) where: Base-Base interactions energy: -1811.619 where: short stacking energy: -768.080 Base-Backbone interact. energy: -5.134 local terms energy: -793.633597 where: bonds (distance) C4'-P energy: -149.596 bonds (distance) P-C4' energy: -146.986 flat angles C4'-P-C4' energy: -160.873 flat angles P-C4'-P energy: -115.102 tors. eta vs tors. theta energy: -221.077 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2527.241930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.241930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.120069 (E_RNA) where: Base-Base interactions energy: -1766.208 where: short stacking energy: -754.901 Base-Backbone interact. energy: -3.457 local terms energy: -759.455354 where: bonds (distance) C4'-P energy: -134.228 bonds (distance) P-C4' energy: -147.469 flat angles C4'-P-C4' energy: -162.416 flat angles P-C4'-P energy: -102.275 tors. eta vs tors. theta energy: -213.066 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2518.239688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.239688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.374211 (E_RNA) where: Base-Base interactions energy: -1762.078 where: short stacking energy: -733.925 Base-Backbone interact. energy: -0.547 local terms energy: -758.749052 where: bonds (distance) C4'-P energy: -146.793 bonds (distance) P-C4' energy: -139.491 flat angles C4'-P-C4' energy: -168.172 flat angles P-C4'-P energy: -98.958 tors. eta vs tors. theta energy: -205.335 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: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -2362.151618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.151618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.153990 (E_RNA) where: Base-Base interactions energy: -1639.698 where: short stacking energy: -672.693 Base-Backbone interact. energy: -6.484 local terms energy: -718.971975 where: bonds (distance) C4'-P energy: -135.402 bonds (distance) P-C4' energy: -122.827 flat angles C4'-P-C4' energy: -148.535 flat angles P-C4'-P energy: -116.923 tors. eta vs tors. theta energy: -195.285 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: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -2255.172929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.172929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.067668 (E_RNA) where: Base-Base interactions energy: -1563.686 where: short stacking energy: -671.378 Base-Backbone interact. energy: -4.170 local terms energy: -690.211406 where: bonds (distance) C4'-P energy: -125.287 bonds (distance) P-C4' energy: -132.705 flat angles C4'-P-C4' energy: -142.486 flat angles P-C4'-P energy: -106.942 tors. eta vs tors. theta energy: -182.792 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -2250.847867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.847867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.851422 (E_RNA) where: Base-Base interactions energy: -1555.126 where: short stacking energy: -640.285 Base-Backbone interact. energy: -4.924 local terms energy: -692.801878 where: bonds (distance) C4'-P energy: -131.740 bonds (distance) P-C4' energy: -127.705 flat angles C4'-P-C4' energy: -145.032 flat angles P-C4'-P energy: -98.519 tors. eta vs tors. theta energy: -189.806 Dist. restrs. and SS energy: 2.004 (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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -2086.435261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.435261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.977797 (E_RNA) where: Base-Base interactions energy: -1460.283 where: short stacking energy: -618.563 Base-Backbone interact. energy: -2.450 local terms energy: -626.244659 where: bonds (distance) C4'-P energy: -120.493 bonds (distance) P-C4' energy: -124.069 flat angles C4'-P-C4' energy: -144.404 flat angles P-C4'-P energy: -77.383 tors. eta vs tors. theta energy: -159.896 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: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -2075.961375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.961375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.226065 (E_RNA) where: Base-Base interactions energy: -1460.386 where: short stacking energy: -606.024 Base-Backbone interact. energy: 1.445 local terms energy: -620.284537 where: bonds (distance) C4'-P energy: -119.742 bonds (distance) P-C4' energy: -140.030 flat angles C4'-P-C4' energy: -140.276 flat angles P-C4'-P energy: -65.021 tors. eta vs tors. theta energy: -155.214 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1951.143050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.143050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.722719 (E_RNA) where: Base-Base interactions energy: -1348.333 where: short stacking energy: -531.268 Base-Backbone interact. energy: -1.564 local terms energy: -603.825248 where: bonds (distance) C4'-P energy: -110.415 bonds (distance) P-C4' energy: -128.606 flat angles C4'-P-C4' energy: -131.974 flat angles P-C4'-P energy: -84.074 tors. eta vs tors. theta energy: -148.757 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: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1842.165063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.165063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.367081 (E_RNA) where: Base-Base interactions energy: -1271.910 where: short stacking energy: -513.384 Base-Backbone interact. energy: -3.306 local terms energy: -572.151342 where: bonds (distance) C4'-P energy: -114.938 bonds (distance) P-C4' energy: -129.520 flat angles C4'-P-C4' energy: -129.610 flat angles P-C4'-P energy: -73.312 tors. eta vs tors. theta energy: -124.772 Dist. restrs. and SS energy: 5.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2589.044781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.044781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.634179 (E_RNA) where: Base-Base interactions energy: -1826.225 where: short stacking energy: -775.896 Base-Backbone interact. energy: -2.156 local terms energy: -762.253276 where: bonds (distance) C4'-P energy: -137.874 bonds (distance) P-C4' energy: -143.175 flat angles C4'-P-C4' energy: -170.060 flat angles P-C4'-P energy: -95.305 tors. eta vs tors. theta energy: -215.839 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2534.769651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.769651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.942996 (E_RNA) where: Base-Base interactions energy: -1768.190 where: short stacking energy: -772.604 Base-Backbone interact. energy: -0.345 local terms energy: -767.407226 where: bonds (distance) C4'-P energy: -132.220 bonds (distance) P-C4' energy: -140.475 flat angles C4'-P-C4' energy: -167.871 flat angles P-C4'-P energy: -101.760 tors. eta vs tors. theta energy: -225.081 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2500.350722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.350722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.626784 (E_RNA) where: Base-Base interactions energy: -1742.110 where: short stacking energy: -706.572 Base-Backbone interact. energy: -1.321 local terms energy: -759.196059 where: bonds (distance) C4'-P energy: -145.189 bonds (distance) P-C4' energy: -131.669 flat angles C4'-P-C4' energy: -178.840 flat angles P-C4'-P energy: -97.740 tors. eta vs tors. theta energy: -205.758 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: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -2316.380282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.380282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.554374 (E_RNA) where: Base-Base interactions energy: -1600.504 where: short stacking energy: -663.819 Base-Backbone interact. energy: -2.794 local terms energy: -714.256700 where: bonds (distance) C4'-P energy: -129.633 bonds (distance) P-C4' energy: -143.158 flat angles C4'-P-C4' energy: -161.895 flat angles P-C4'-P energy: -88.518 tors. eta vs tors. theta energy: -191.052 Dist. restrs. and SS energy: 1.174 (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: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -2284.259347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.259347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.705433 (E_RNA) where: Base-Base interactions energy: -1587.845 where: short stacking energy: -660.901 Base-Backbone interact. energy: -4.127 local terms energy: -694.733627 where: bonds (distance) C4'-P energy: -121.780 bonds (distance) P-C4' energy: -123.122 flat angles C4'-P-C4' energy: -159.247 flat angles P-C4'-P energy: -100.689 tors. eta vs tors. theta energy: -189.895 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -2269.375544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.375544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.890022 (E_RNA) where: Base-Base interactions energy: -1584.515 where: short stacking energy: -639.224 Base-Backbone interact. energy: 0.720 local terms energy: -688.094358 where: bonds (distance) C4'-P energy: -130.273 bonds (distance) P-C4' energy: -124.678 flat angles C4'-P-C4' energy: -157.334 flat angles P-C4'-P energy: -83.174 tors. eta vs tors. theta energy: -192.635 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -2105.174311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.174311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.260943 (E_RNA) where: Base-Base interactions energy: -1429.107 where: short stacking energy: -601.385 Base-Backbone interact. energy: -1.830 local terms energy: -676.323402 where: bonds (distance) C4'-P energy: -145.303 bonds (distance) P-C4' energy: -120.075 flat angles C4'-P-C4' energy: -145.938 flat angles P-C4'-P energy: -92.432 tors. eta vs tors. theta energy: -172.575 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -2052.541348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.541348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.749104 (E_RNA) where: Base-Base interactions energy: -1419.791 where: short stacking energy: -578.393 Base-Backbone interact. energy: -0.726 local terms energy: -635.231640 where: bonds (distance) C4'-P energy: -118.028 bonds (distance) P-C4' energy: -115.981 flat angles C4'-P-C4' energy: -132.941 flat angles P-C4'-P energy: -96.451 tors. eta vs tors. theta energy: -171.832 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -1909.525298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.525298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.900738 (E_RNA) where: Base-Base interactions energy: -1363.582 where: short stacking energy: -543.542 Base-Backbone interact. energy: 0.807 local terms energy: -550.125290 where: bonds (distance) C4'-P energy: -102.709 bonds (distance) P-C4' energy: -116.321 flat angles C4'-P-C4' energy: -117.844 flat angles P-C4'-P energy: -78.687 tors. eta vs tors. theta energy: -134.565 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: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1856.651366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.651366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.089313 (E_RNA) where: Base-Base interactions energy: -1320.516 where: short stacking energy: -542.543 Base-Backbone interact. energy: -1.448 local terms energy: -541.125243 where: bonds (distance) C4'-P energy: -117.593 bonds (distance) P-C4' energy: -104.698 flat angles C4'-P-C4' energy: -118.292 flat angles P-C4'-P energy: -72.783 tors. eta vs tors. theta energy: -127.759 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: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2561.610372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.610372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.868292 (E_RNA) where: Base-Base interactions energy: -1749.038 where: short stacking energy: -764.013 Base-Backbone interact. energy: -4.329 local terms energy: -809.500636 where: bonds (distance) C4'-P energy: -138.958 bonds (distance) P-C4' energy: -148.389 flat angles C4'-P-C4' energy: -181.099 flat angles P-C4'-P energy: -121.460 tors. eta vs tors. theta energy: -219.595 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2509.278441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.278441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.495497 (E_RNA) where: Base-Base interactions energy: -1722.083 where: short stacking energy: -740.996 Base-Backbone interact. energy: -5.962 local terms energy: -783.450197 where: bonds (distance) C4'-P energy: -154.971 bonds (distance) P-C4' energy: -151.586 flat angles C4'-P-C4' energy: -154.686 flat angles P-C4'-P energy: -116.982 tors. eta vs tors. theta energy: -205.225 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: 3, replica: 1 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2492.724131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2492.724131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.539593 (E_RNA) where: Base-Base interactions energy: -1742.400 where: short stacking energy: -729.993 Base-Backbone interact. energy: -3.357 local terms energy: -749.783302 where: bonds (distance) C4'-P energy: -131.506 bonds (distance) P-C4' energy: -146.191 flat angles C4'-P-C4' energy: -169.313 flat angles P-C4'-P energy: -107.393 tors. eta vs tors. theta energy: -195.380 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -2322.169777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.169777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.028769 (E_RNA) where: Base-Base interactions energy: -1609.910 where: short stacking energy: -669.364 Base-Backbone interact. energy: -3.378 local terms energy: -710.741125 where: bonds (distance) C4'-P energy: -140.722 bonds (distance) P-C4' energy: -134.488 flat angles C4'-P-C4' energy: -156.422 flat angles P-C4'-P energy: -89.042 tors. eta vs tors. theta energy: -190.067 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -2287.852480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.852480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.700659 (E_RNA) where: Base-Base interactions energy: -1585.922 where: short stacking energy: -660.057 Base-Backbone interact. energy: 1.973 local terms energy: -705.751106 where: bonds (distance) C4'-P energy: -111.001 bonds (distance) P-C4' energy: -141.208 flat angles C4'-P-C4' energy: -153.246 flat angles P-C4'-P energy: -104.090 tors. eta vs tors. theta energy: -196.205 Dist. restrs. and SS energy: 1.848 (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: 70 Temperature: 1.150000 Total energy: -2258.490394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.490394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.566127 (E_RNA) where: Base-Base interactions energy: -1569.335 where: short stacking energy: -636.155 Base-Backbone interact. energy: 2.783 local terms energy: -693.013938 where: bonds (distance) C4'-P energy: -131.211 bonds (distance) P-C4' energy: -138.338 flat angles C4'-P-C4' energy: -144.227 flat angles P-C4'-P energy: -99.748 tors. eta vs tors. theta energy: -179.490 Dist. restrs. and SS energy: 1.076 (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: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -2128.140064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.140064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.611631 (E_RNA) where: Base-Base interactions energy: -1485.004 where: short stacking energy: -616.357 Base-Backbone interact. energy: -2.243 local terms energy: -643.364887 where: bonds (distance) C4'-P energy: -122.430 bonds (distance) P-C4' energy: -132.202 flat angles C4'-P-C4' energy: -136.756 flat angles P-C4'-P energy: -73.497 tors. eta vs tors. theta energy: -178.480 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: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -2114.863258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.863258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.774742 (E_RNA) where: Base-Base interactions energy: -1453.014 where: short stacking energy: -604.972 Base-Backbone interact. energy: 4.574 local terms energy: -672.334815 where: bonds (distance) C4'-P energy: -114.683 bonds (distance) P-C4' energy: -138.008 flat angles C4'-P-C4' energy: -146.250 flat angles P-C4'-P energy: -92.560 tors. eta vs tors. theta energy: -180.834 Dist. restrs. and SS energy: 5.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1935.545870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.545870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.643252 (E_RNA) where: Base-Base interactions energy: -1346.677 where: short stacking energy: -532.590 Base-Backbone interact. energy: -1.217 local terms energy: -590.749210 where: bonds (distance) C4'-P energy: -109.934 bonds (distance) P-C4' energy: -125.610 flat angles C4'-P-C4' energy: -135.008 flat angles P-C4'-P energy: -79.289 tors. eta vs tors. theta energy: -140.907 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: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1837.515119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.515119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.396180 (E_RNA) where: Base-Base interactions energy: -1298.628 where: short stacking energy: -495.646 Base-Backbone interact. energy: 5.052 local terms energy: -556.820263 where: bonds (distance) C4'-P energy: -100.776 bonds (distance) P-C4' energy: -104.265 flat angles C4'-P-C4' energy: -120.939 flat angles P-C4'-P energy: -86.987 tors. eta vs tors. theta energy: -143.853 Dist. restrs. and SS energy: 12.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2604.872577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.872577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.232569 (E_RNA) where: Base-Base interactions energy: -1773.707 where: short stacking energy: -779.620 Base-Backbone interact. energy: -3.813 local terms energy: -828.712727 where: bonds (distance) C4'-P energy: -151.174 bonds (distance) P-C4' energy: -154.985 flat angles C4'-P-C4' energy: -173.866 flat angles P-C4'-P energy: -119.182 tors. eta vs tors. theta energy: -229.505 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: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2516.333901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.333901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.019751 (E_RNA) where: Base-Base interactions energy: -1709.309 where: short stacking energy: -720.814 Base-Backbone interact. energy: -4.655 local terms energy: -803.055406 where: bonds (distance) C4'-P energy: -152.621 bonds (distance) P-C4' energy: -160.551 flat angles C4'-P-C4' energy: -168.965 flat angles P-C4'-P energy: -115.481 tors. eta vs tors. theta energy: -205.437 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2506.489849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.489849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.259155 (E_RNA) where: Base-Base interactions energy: -1718.621 where: short stacking energy: -733.512 Base-Backbone interact. energy: -6.348 local terms energy: -785.289293 where: bonds (distance) C4'-P energy: -134.029 bonds (distance) P-C4' energy: -151.658 flat angles C4'-P-C4' energy: -164.157 flat angles P-C4'-P energy: -118.007 tors. eta vs tors. theta energy: -217.439 Dist. restrs. and SS energy: 3.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -2368.343533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.343533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.194951 (E_RNA) where: Base-Base interactions energy: -1624.921 where: short stacking energy: -693.120 Base-Backbone interact. energy: -1.806 local terms energy: -743.468254 where: bonds (distance) C4'-P energy: -138.050 bonds (distance) P-C4' energy: -132.304 flat angles C4'-P-C4' energy: -165.233 flat angles P-C4'-P energy: -104.718 tors. eta vs tors. theta energy: -203.163 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -2278.268875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.268875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.651912 (E_RNA) where: Base-Base interactions energy: -1576.106 where: short stacking energy: -648.284 Base-Backbone interact. energy: -0.125 local terms energy: -704.420237 where: bonds (distance) C4'-P energy: -142.960 bonds (distance) P-C4' energy: -141.517 flat angles C4'-P-C4' energy: -150.174 flat angles P-C4'-P energy: -91.403 tors. eta vs tors. theta energy: -178.365 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -2193.821007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.821007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.246379 (E_RNA) where: Base-Base interactions energy: -1529.532 where: short stacking energy: -630.903 Base-Backbone interact. energy: 1.404 local terms energy: -667.117504 where: bonds (distance) C4'-P energy: -124.300 bonds (distance) P-C4' energy: -117.696 flat angles C4'-P-C4' energy: -149.272 flat angles P-C4'-P energy: -105.163 tors. eta vs tors. theta energy: -170.686 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -2099.560295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.560295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.503505 (E_RNA) where: Base-Base interactions energy: -1457.325 where: short stacking energy: -619.057 Base-Backbone interact. energy: -0.737 local terms energy: -644.441208 where: bonds (distance) C4'-P energy: -122.505 bonds (distance) P-C4' energy: -129.040 flat angles C4'-P-C4' energy: -159.117 flat angles P-C4'-P energy: -87.204 tors. eta vs tors. theta energy: -146.576 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -2062.087131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.087131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.134378 (E_RNA) where: Base-Base interactions energy: -1420.331 where: short stacking energy: -607.969 Base-Backbone interact. energy: 0.501 local terms energy: -646.304139 where: bonds (distance) C4'-P energy: -112.725 bonds (distance) P-C4' energy: -123.091 flat angles C4'-P-C4' energy: -144.981 flat angles P-C4'-P energy: -94.453 tors. eta vs tors. theta energy: -171.054 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: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1951.693665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.693665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.624053 (E_RNA) where: Base-Base interactions energy: -1328.073 where: short stacking energy: -497.229 Base-Backbone interact. energy: -3.446 local terms energy: -622.104979 where: bonds (distance) C4'-P energy: -139.637 bonds (distance) P-C4' energy: -148.587 flat angles C4'-P-C4' energy: -135.056 flat angles P-C4'-P energy: -76.735 tors. eta vs tors. theta energy: -122.091 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1869.125901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.125901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.868509 (E_RNA) where: Base-Base interactions energy: -1316.952 where: short stacking energy: -530.309 Base-Backbone interact. energy: 2.666 local terms energy: -559.583263 where: bonds (distance) C4'-P energy: -130.874 bonds (distance) P-C4' energy: -104.391 flat angles C4'-P-C4' energy: -118.210 flat angles P-C4'-P energy: -71.064 tors. eta vs tors. theta energy: -135.043 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2612.968901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.968901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.480376 (E_RNA) where: Base-Base interactions energy: -1797.397 where: short stacking energy: -766.085 Base-Backbone interact. energy: -2.306 local terms energy: -814.777435 where: bonds (distance) C4'-P energy: -154.046 bonds (distance) P-C4' energy: -143.408 flat angles C4'-P-C4' energy: -177.850 flat angles P-C4'-P energy: -112.323 tors. eta vs tors. theta energy: -227.150 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2537.808883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.808883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.918675 (E_RNA) where: Base-Base interactions energy: -1743.796 where: short stacking energy: -741.200 Base-Backbone interact. energy: -4.359 local terms energy: -790.763567 where: bonds (distance) C4'-P energy: -126.953 bonds (distance) P-C4' energy: -168.597 flat angles C4'-P-C4' energy: -166.238 flat angles P-C4'-P energy: -107.125 tors. eta vs tors. theta energy: -221.850 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2529.695105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.695105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.300406 (E_RNA) where: Base-Base interactions energy: -1743.435 where: short stacking energy: -726.364 Base-Backbone interact. energy: -3.463 local terms energy: -786.402799 where: bonds (distance) C4'-P energy: -146.097 bonds (distance) P-C4' energy: -140.750 flat angles C4'-P-C4' energy: -165.039 flat angles P-C4'-P energy: -113.417 tors. eta vs tors. theta energy: -221.099 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: 4, replica: 3 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2365.499629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.499629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.545521 (E_RNA) where: Base-Base interactions energy: -1620.358 where: short stacking energy: -686.300 Base-Backbone interact. energy: 0.005 local terms energy: -747.192615 where: bonds (distance) C4'-P energy: -132.805 bonds (distance) P-C4' energy: -130.940 flat angles C4'-P-C4' energy: -179.090 flat angles P-C4'-P energy: -106.326 tors. eta vs tors. theta energy: -198.031 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -2307.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.687715 (E_RNA) where: Base-Base interactions energy: -1609.807 where: short stacking energy: -678.617 Base-Backbone interact. energy: -3.817 local terms energy: -697.063444 where: bonds (distance) C4'-P energy: -136.486 bonds (distance) P-C4' energy: -133.653 flat angles C4'-P-C4' energy: -153.218 flat angles P-C4'-P energy: -86.247 tors. eta vs tors. theta energy: -187.460 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: 6 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -2166.357671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.357671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.460649 (E_RNA) where: Base-Base interactions energy: -1517.894 where: short stacking energy: -626.017 Base-Backbone interact. energy: -1.899 local terms energy: -649.667652 where: bonds (distance) C4'-P energy: -129.797 bonds (distance) P-C4' energy: -125.925 flat angles C4'-P-C4' energy: -130.462 flat angles P-C4'-P energy: -92.671 tors. eta vs tors. theta energy: -170.813 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: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -2173.341907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.341907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.757239 (E_RNA) where: Base-Base interactions energy: -1515.348 where: short stacking energy: -629.659 Base-Backbone interact. energy: -5.533 local terms energy: -654.876982 where: bonds (distance) C4'-P energy: -129.164 bonds (distance) P-C4' energy: -117.056 flat angles C4'-P-C4' energy: -150.346 flat angles P-C4'-P energy: -85.291 tors. eta vs tors. theta energy: -173.020 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: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -2049.745142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.745142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.056652 (E_RNA) where: Base-Base interactions energy: -1439.447 where: short stacking energy: -581.629 Base-Backbone interact. energy: 2.457 local terms energy: -615.066757 where: bonds (distance) C4'-P energy: -122.358 bonds (distance) P-C4' energy: -124.916 flat angles C4'-P-C4' energy: -132.236 flat angles P-C4'-P energy: -74.637 tors. eta vs tors. theta energy: -160.920 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: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1920.799738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.799738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.223535 (E_RNA) where: Base-Base interactions energy: -1336.375 where: short stacking energy: -551.065 Base-Backbone interact. energy: -1.102 local terms energy: -586.746286 where: bonds (distance) C4'-P energy: -112.804 bonds (distance) P-C4' energy: -122.938 flat angles C4'-P-C4' energy: -137.777 flat angles P-C4'-P energy: -72.474 tors. eta vs tors. theta energy: -140.753 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1859.242776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.242776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.119261 (E_RNA) where: Base-Base interactions energy: -1293.358 where: short stacking energy: -495.405 Base-Backbone interact. energy: 1.065 local terms energy: -569.826847 where: bonds (distance) C4'-P energy: -101.944 bonds (distance) P-C4' energy: -112.073 flat angles C4'-P-C4' energy: -140.778 flat angles P-C4'-P energy: -81.478 tors. eta vs tors. theta energy: -133.554 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2610.009512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.009512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.196361 (E_RNA) where: Base-Base interactions energy: -1793.668 where: short stacking energy: -801.245 Base-Backbone interact. energy: -1.101 local terms energy: -817.427445 where: bonds (distance) C4'-P energy: -145.272 bonds (distance) P-C4' energy: -149.639 flat angles C4'-P-C4' energy: -171.335 flat angles P-C4'-P energy: -118.587 tors. eta vs tors. theta energy: -232.595 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2550.936757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.936757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.408682 (E_RNA) where: Base-Base interactions energy: -1768.377 where: short stacking energy: -737.315 Base-Backbone interact. energy: -6.333 local terms energy: -779.699067 where: bonds (distance) C4'-P energy: -156.080 bonds (distance) P-C4' energy: -149.245 flat angles C4'-P-C4' energy: -159.711 flat angles P-C4'-P energy: -113.930 tors. eta vs tors. theta energy: -200.733 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: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2497.859103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.919254 (E_RNA) where: Base-Base interactions energy: -1743.352 where: short stacking energy: -752.041 Base-Backbone interact. energy: -5.511 local terms energy: -751.055783 where: bonds (distance) C4'-P energy: -124.509 bonds (distance) P-C4' energy: -144.067 flat angles C4'-P-C4' energy: -171.428 flat angles P-C4'-P energy: -102.489 tors. eta vs tors. theta energy: -208.563 Dist. restrs. and SS energy: 2.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2388.814623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.814623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.267625 (E_RNA) where: Base-Base interactions energy: -1658.685 where: short stacking energy: -705.218 Base-Backbone interact. energy: -3.033 local terms energy: -728.549219 where: bonds (distance) C4'-P energy: -127.470 bonds (distance) P-C4' energy: -124.187 flat angles C4'-P-C4' energy: -173.261 flat angles P-C4'-P energy: -99.439 tors. eta vs tors. theta energy: -204.192 Dist. restrs. and SS energy: 1.453 (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: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -2277.438314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.438314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.633719 (E_RNA) where: Base-Base interactions energy: -1599.655 where: short stacking energy: -666.404 Base-Backbone interact. energy: -4.706 local terms energy: -676.272795 where: bonds (distance) C4'-P energy: -126.715 bonds (distance) P-C4' energy: -117.277 flat angles C4'-P-C4' energy: -156.454 flat angles P-C4'-P energy: -94.058 tors. eta vs tors. theta energy: -181.769 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: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -2187.945485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.945485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.482486 (E_RNA) where: Base-Base interactions energy: -1504.010 where: short stacking energy: -616.828 Base-Backbone interact. energy: -1.448 local terms energy: -686.023917 where: bonds (distance) C4'-P energy: -131.634 bonds (distance) P-C4' energy: -126.972 flat angles C4'-P-C4' energy: -150.619 flat angles P-C4'-P energy: -105.064 tors. eta vs tors. theta energy: -171.735 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: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -2160.630976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.630976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.852347 (E_RNA) where: Base-Base interactions energy: -1463.020 where: short stacking energy: -613.241 Base-Backbone interact. energy: 8.658 local terms energy: -709.489935 where: bonds (distance) C4'-P energy: -144.548 bonds (distance) P-C4' energy: -140.241 flat angles C4'-P-C4' energy: -142.287 flat angles P-C4'-P energy: -111.600 tors. eta vs tors. theta energy: -170.814 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: 4 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -2009.225008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.225008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.493419 (E_RNA) where: Base-Base interactions energy: -1399.282 where: short stacking energy: -557.403 Base-Backbone interact. energy: 0.890 local terms energy: -614.101491 where: bonds (distance) C4'-P energy: -122.088 bonds (distance) P-C4' energy: -120.467 flat angles C4'-P-C4' energy: -136.141 flat angles P-C4'-P energy: -89.251 tors. eta vs tors. theta energy: -146.154 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: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1946.158863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.158863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.533187 (E_RNA) where: Base-Base interactions energy: -1380.584 where: short stacking energy: -564.296 Base-Backbone interact. energy: -0.273 local terms energy: -568.676243 where: bonds (distance) C4'-P energy: -111.166 bonds (distance) P-C4' energy: -131.563 flat angles C4'-P-C4' energy: -128.289 flat angles P-C4'-P energy: -54.448 tors. eta vs tors. theta energy: -143.210 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: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1872.551407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.551407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.239652 (E_RNA) where: Base-Base interactions energy: -1307.530 where: short stacking energy: -504.776 Base-Backbone interact. energy: 1.230 local terms energy: -570.940299 where: bonds (distance) C4'-P energy: -102.718 bonds (distance) P-C4' energy: -120.427 flat angles C4'-P-C4' energy: -135.869 flat angles P-C4'-P energy: -86.686 tors. eta vs tors. theta energy: -125.241 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2609.482521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.482521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.771149 (E_RNA) where: Base-Base interactions energy: -1797.012 where: short stacking energy: -776.296 Base-Backbone interact. energy: -5.160 local terms energy: -808.598760 where: bonds (distance) C4'-P energy: -152.223 bonds (distance) P-C4' energy: -140.202 flat angles C4'-P-C4' energy: -171.598 flat angles P-C4'-P energy: -119.068 tors. eta vs tors. theta energy: -225.508 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2552.353485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.353485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.220610 (E_RNA) where: Base-Base interactions energy: -1772.341 where: short stacking energy: -745.888 Base-Backbone interact. energy: -2.979 local terms energy: -779.900560 where: bonds (distance) C4'-P energy: -142.587 bonds (distance) P-C4' energy: -156.160 flat angles C4'-P-C4' energy: -169.683 flat angles P-C4'-P energy: -102.357 tors. eta vs tors. theta energy: -209.113 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2465.864097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.864097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.997998 (E_RNA) where: Base-Base interactions energy: -1714.011 where: short stacking energy: -736.512 Base-Backbone interact. energy: -2.204 local terms energy: -751.783089 where: bonds (distance) C4'-P energy: -132.388 bonds (distance) P-C4' energy: -146.796 flat angles C4'-P-C4' energy: -166.463 flat angles P-C4'-P energy: -92.972 tors. eta vs tors. theta energy: -213.164 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: 4, replica: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2389.886890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.886890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.177749 (E_RNA) where: Base-Base interactions energy: -1627.496 where: short stacking energy: -700.550 Base-Backbone interact. energy: -1.461 local terms energy: -762.220343 where: bonds (distance) C4'-P energy: -136.025 bonds (distance) P-C4' energy: -141.448 flat angles C4'-P-C4' energy: -166.730 flat angles P-C4'-P energy: -110.645 tors. eta vs tors. theta energy: -207.372 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -2313.298476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.298476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.984687 (E_RNA) where: Base-Base interactions energy: -1589.370 where: short stacking energy: -663.877 Base-Backbone interact. energy: 2.058 local terms energy: -728.673127 where: bonds (distance) C4'-P energy: -129.475 bonds (distance) P-C4' energy: -142.472 flat angles C4'-P-C4' energy: -163.689 flat angles P-C4'-P energy: -102.414 tors. eta vs tors. theta energy: -190.624 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: 74 Temperature: 1.150000 Total energy: -2198.124061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.124061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.236873 (E_RNA) where: Base-Base interactions energy: -1521.766 where: short stacking energy: -638.109 Base-Backbone interact. energy: -1.000 local terms energy: -677.471345 where: bonds (distance) C4'-P energy: -119.912 bonds (distance) P-C4' energy: -142.754 flat angles C4'-P-C4' energy: -148.148 flat angles P-C4'-P energy: -97.174 tors. eta vs tors. theta energy: -169.483 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -2086.588003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.588003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.119566 (E_RNA) where: Base-Base interactions energy: -1435.484 where: short stacking energy: -583.785 Base-Backbone interact. energy: -4.137 local terms energy: -650.499172 where: bonds (distance) C4'-P energy: -138.959 bonds (distance) P-C4' energy: -143.475 flat angles C4'-P-C4' energy: -135.870 flat angles P-C4'-P energy: -81.510 tors. eta vs tors. theta energy: -150.687 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -2076.998763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.998763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.780778 (E_RNA) where: Base-Base interactions energy: -1453.146 where: short stacking energy: -603.003 Base-Backbone interact. energy: 6.278 local terms energy: -635.912713 where: bonds (distance) C4'-P energy: -119.587 bonds (distance) P-C4' energy: -129.735 flat angles C4'-P-C4' energy: -137.046 flat angles P-C4'-P energy: -87.295 tors. eta vs tors. theta energy: -162.249 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: 9, replica: 2 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1934.543729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.543729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.680454 (E_RNA) where: Base-Base interactions energy: -1349.023 where: short stacking energy: -536.650 Base-Backbone interact. energy: 1.608 local terms energy: -590.264943 where: bonds (distance) C4'-P energy: -115.197 bonds (distance) P-C4' energy: -132.153 flat angles C4'-P-C4' energy: -128.003 flat angles P-C4'-P energy: -83.186 tors. eta vs tors. theta energy: -131.726 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: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1869.357827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.357827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.194443 (E_RNA) where: Base-Base interactions energy: -1324.841 where: short stacking energy: -543.504 Base-Backbone interact. energy: 4.380 local terms energy: -554.733586 where: bonds (distance) C4'-P energy: -112.626 bonds (distance) P-C4' energy: -97.423 flat angles C4'-P-C4' energy: -137.796 flat angles P-C4'-P energy: -66.588 tors. eta vs tors. theta energy: -140.301 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2613.175860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.175860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.563630 (E_RNA) where: Base-Base interactions energy: -1782.227 where: short stacking energy: -763.889 Base-Backbone interact. energy: -1.990 local terms energy: -831.346687 where: bonds (distance) C4'-P energy: -163.578 bonds (distance) P-C4' energy: -139.491 flat angles C4'-P-C4' energy: -172.379 flat angles P-C4'-P energy: -121.480 tors. eta vs tors. theta energy: -234.419 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2567.271006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2567.271006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2569.811691 (E_RNA) where: Base-Base interactions energy: -1773.206 where: short stacking energy: -742.143 Base-Backbone interact. energy: -3.731 local terms energy: -792.873954 where: bonds (distance) C4'-P energy: -137.567 bonds (distance) P-C4' energy: -155.689 flat angles C4'-P-C4' energy: -167.351 flat angles P-C4'-P energy: -110.296 tors. eta vs tors. theta energy: -221.971 Dist. restrs. and SS energy: 2.541 (S_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: 75 Temperature: 1.000000 Total energy: -2520.305659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.305659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.735550 (E_RNA) where: Base-Base interactions energy: -1742.311 where: short stacking energy: -718.323 Base-Backbone interact. energy: -1.522 local terms energy: -778.901777 where: bonds (distance) C4'-P energy: -144.869 bonds (distance) P-C4' energy: -151.499 flat angles C4'-P-C4' energy: -175.211 flat angles P-C4'-P energy: -101.081 tors. eta vs tors. theta energy: -206.241 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -2350.613590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.613590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.486529 (E_RNA) where: Base-Base interactions energy: -1648.918 where: short stacking energy: -695.231 Base-Backbone interact. energy: -1.634 local terms energy: -701.934885 where: bonds (distance) C4'-P energy: -110.674 bonds (distance) P-C4' energy: -148.739 flat angles C4'-P-C4' energy: -151.166 flat angles P-C4'-P energy: -100.656 tors. eta vs tors. theta energy: -190.700 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: 5, replica: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -2318.901869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.901869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.580211 (E_RNA) where: Base-Base interactions energy: -1608.761 where: short stacking energy: -668.302 Base-Backbone interact. energy: -3.442 local terms energy: -709.376426 where: bonds (distance) C4'-P energy: -125.801 bonds (distance) P-C4' energy: -133.095 flat angles C4'-P-C4' energy: -160.882 flat angles P-C4'-P energy: -101.687 tors. eta vs tors. theta energy: -187.911 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: 6, replica: 6 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -2226.594301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.594301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.114814 (E_RNA) where: Base-Base interactions energy: -1552.781 where: short stacking energy: -645.611 Base-Backbone interact. energy: -0.682 local terms energy: -675.651796 where: bonds (distance) C4'-P energy: -109.419 bonds (distance) P-C4' energy: -135.656 flat angles C4'-P-C4' energy: -154.696 flat angles P-C4'-P energy: -97.607 tors. eta vs tors. theta energy: -178.274 Dist. restrs. and SS energy: 2.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -2089.668075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.668075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.098488 (E_RNA) where: Base-Base interactions energy: -1434.248 where: short stacking energy: -586.253 Base-Backbone interact. energy: 4.754 local terms energy: -663.603916 where: bonds (distance) C4'-P energy: -141.831 bonds (distance) P-C4' energy: -150.319 flat angles C4'-P-C4' energy: -132.361 flat angles P-C4'-P energy: -86.620 tors. eta vs tors. theta energy: -152.472 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -2145.453770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.453770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.681985 (E_RNA) where: Base-Base interactions energy: -1479.341 where: short stacking energy: -614.400 Base-Backbone interact. energy: -1.775 local terms energy: -671.566405 where: bonds (distance) C4'-P energy: -141.952 bonds (distance) P-C4' energy: -121.748 flat angles C4'-P-C4' energy: -139.636 flat angles P-C4'-P energy: -96.845 tors. eta vs tors. theta energy: -171.384 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1933.680241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.680241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.166140 (E_RNA) where: Base-Base interactions energy: -1373.354 where: short stacking energy: -580.184 Base-Backbone interact. energy: -3.698 local terms energy: -563.113719 where: bonds (distance) C4'-P energy: -107.999 bonds (distance) P-C4' energy: -115.862 flat angles C4'-P-C4' energy: -133.490 flat angles P-C4'-P energy: -58.777 tors. eta vs tors. theta energy: -146.984 Dist. restrs. and SS energy: 6.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1873.613080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.613080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.953695 (E_RNA) where: Base-Base interactions energy: -1316.408 where: short stacking energy: -521.543 Base-Backbone interact. energy: 2.796 local terms energy: -563.341175 where: bonds (distance) C4'-P energy: -96.384 bonds (distance) P-C4' energy: -128.824 flat angles C4'-P-C4' energy: -128.735 flat angles P-C4'-P energy: -80.341 tors. eta vs tors. theta energy: -129.057 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: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2623.107346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.107346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.581450 (E_RNA) where: Base-Base interactions energy: -1818.497 where: short stacking energy: -765.669 Base-Backbone interact. energy: -3.001 local terms energy: -804.082865 where: bonds (distance) C4'-P energy: -146.861 bonds (distance) P-C4' energy: -152.173 flat angles C4'-P-C4' energy: -162.665 flat angles P-C4'-P energy: -109.484 tors. eta vs tors. theta energy: -232.899 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2549.523909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.523909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.845591 (E_RNA) where: Base-Base interactions energy: -1768.355 where: short stacking energy: -746.285 Base-Backbone interact. energy: -6.930 local terms energy: -775.560111 where: bonds (distance) C4'-P energy: -140.854 bonds (distance) P-C4' energy: -137.113 flat angles C4'-P-C4' energy: -162.503 flat angles P-C4'-P energy: -112.538 tors. eta vs tors. theta energy: -222.552 Dist. restrs. and SS energy: 1.322 (S_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: 76 Temperature: 1.000000 Total energy: -2504.355058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.355058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.271973 (E_RNA) where: Base-Base interactions energy: -1769.527 where: short stacking energy: -725.794 Base-Backbone interact. energy: -2.555 local terms energy: -734.190659 where: bonds (distance) C4'-P energy: -119.037 bonds (distance) P-C4' energy: -144.084 flat angles C4'-P-C4' energy: -161.425 flat angles P-C4'-P energy: -106.377 tors. eta vs tors. theta energy: -203.268 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -2344.086509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.086509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.284879 (E_RNA) where: Base-Base interactions energy: -1616.078 where: short stacking energy: -696.706 Base-Backbone interact. energy: -2.383 local terms energy: -727.823743 where: bonds (distance) C4'-P energy: -128.562 bonds (distance) P-C4' energy: -137.863 flat angles C4'-P-C4' energy: -159.482 flat angles P-C4'-P energy: -103.900 tors. eta vs tors. theta energy: -198.017 Dist. restrs. and SS energy: 2.198 (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: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -2308.868400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.868400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.275367 (E_RNA) where: Base-Base interactions energy: -1603.781 where: short stacking energy: -654.533 Base-Backbone interact. energy: -2.167 local terms energy: -705.327545 where: bonds (distance) C4'-P energy: -127.552 bonds (distance) P-C4' energy: -125.207 flat angles C4'-P-C4' energy: -160.095 flat angles P-C4'-P energy: -108.803 tors. eta vs tors. theta energy: -183.671 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: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -2222.165481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.165481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.211066 (E_RNA) where: Base-Base interactions energy: -1546.327 where: short stacking energy: -632.872 Base-Backbone interact. energy: -4.548 local terms energy: -673.335265 where: bonds (distance) C4'-P energy: -126.319 bonds (distance) P-C4' energy: -124.926 flat angles C4'-P-C4' energy: -141.760 flat angles P-C4'-P energy: -112.693 tors. eta vs tors. theta energy: -167.637 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -2124.524220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.524220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.026937 (E_RNA) where: Base-Base interactions energy: -1473.139 where: short stacking energy: -631.919 Base-Backbone interact. energy: -0.433 local terms energy: -654.455110 where: bonds (distance) C4'-P energy: -120.281 bonds (distance) P-C4' energy: -141.018 flat angles C4'-P-C4' energy: -134.750 flat angles P-C4'-P energy: -85.646 tors. eta vs tors. theta energy: -172.760 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -2027.454775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.454775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.267643 (E_RNA) where: Base-Base interactions energy: -1401.646 where: short stacking energy: -569.730 Base-Backbone interact. energy: -2.134 local terms energy: -629.487739 where: bonds (distance) C4'-P energy: -129.738 bonds (distance) P-C4' energy: -110.996 flat angles C4'-P-C4' energy: -140.802 flat angles P-C4'-P energy: -95.816 tors. eta vs tors. theta energy: -152.136 Dist. restrs. and SS energy: 5.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1970.427417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.427417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.966444 (E_RNA) where: Base-Base interactions energy: -1388.945 where: short stacking energy: -552.497 Base-Backbone interact. energy: -0.825 local terms energy: -583.196624 where: bonds (distance) C4'-P energy: -123.169 bonds (distance) P-C4' energy: -111.391 flat angles C4'-P-C4' energy: -125.595 flat angles P-C4'-P energy: -81.048 tors. eta vs tors. theta energy: -141.993 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1852.005124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.005124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.847836 (E_RNA) where: Base-Base interactions energy: -1317.141 where: short stacking energy: -520.058 Base-Backbone interact. energy: -1.068 local terms energy: -538.639332 where: bonds (distance) C4'-P energy: -124.272 bonds (distance) P-C4' energy: -101.634 flat angles C4'-P-C4' energy: -125.166 flat angles P-C4'-P energy: -64.824 tors. eta vs tors. theta energy: -122.743 Dist. restrs. and SS energy: 4.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2658.970679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.970679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.644859 (E_RNA) where: Base-Base interactions energy: -1842.235 where: short stacking energy: -786.276 Base-Backbone interact. energy: -3.055 local terms energy: -815.354902 where: bonds (distance) C4'-P energy: -143.779 bonds (distance) P-C4' energy: -149.401 flat angles C4'-P-C4' energy: -169.310 flat angles P-C4'-P energy: -118.614 tors. eta vs tors. theta energy: -234.251 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2540.439230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.439230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.096587 (E_RNA) where: Base-Base interactions energy: -1733.790 where: short stacking energy: -741.514 Base-Backbone interact. energy: -6.007 local terms energy: -803.299779 where: bonds (distance) C4'-P energy: -138.868 bonds (distance) P-C4' energy: -161.523 flat angles C4'-P-C4' energy: -171.871 flat angles P-C4'-P energy: -115.239 tors. eta vs tors. theta energy: -215.798 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2528.171371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.171371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.848832 (E_RNA) where: Base-Base interactions energy: -1751.950 where: short stacking energy: -748.992 Base-Backbone interact. energy: -4.539 local terms energy: -773.360584 where: bonds (distance) C4'-P energy: -139.197 bonds (distance) P-C4' energy: -143.048 flat angles C4'-P-C4' energy: -179.703 flat angles P-C4'-P energy: -110.477 tors. eta vs tors. theta energy: -200.935 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -2370.727546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.727546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.971307 (E_RNA) where: Base-Base interactions energy: -1637.479 where: short stacking energy: -667.270 Base-Backbone interact. energy: -2.670 local terms energy: -732.822790 where: bonds (distance) C4'-P energy: -136.820 bonds (distance) P-C4' energy: -156.652 flat angles C4'-P-C4' energy: -161.252 flat angles P-C4'-P energy: -93.391 tors. eta vs tors. theta energy: -184.708 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -2345.102425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.102425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.999605 (E_RNA) where: Base-Base interactions energy: -1632.959 where: short stacking energy: -682.612 Base-Backbone interact. energy: 2.669 local terms energy: -718.709383 where: bonds (distance) C4'-P energy: -128.721 bonds (distance) P-C4' energy: -135.957 flat angles C4'-P-C4' energy: -165.937 flat angles P-C4'-P energy: -96.478 tors. eta vs tors. theta energy: -191.618 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -2185.829462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.829462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.360776 (E_RNA) where: Base-Base interactions energy: -1502.761 where: short stacking energy: -608.097 Base-Backbone interact. energy: 1.779 local terms energy: -687.378953 where: bonds (distance) C4'-P energy: -135.730 bonds (distance) P-C4' energy: -138.190 flat angles C4'-P-C4' energy: -146.320 flat angles P-C4'-P energy: -93.451 tors. eta vs tors. theta energy: -173.689 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -2127.825024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.825024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.939535 (E_RNA) where: Base-Base interactions energy: -1499.357 where: short stacking energy: -600.164 Base-Backbone interact. energy: 0.304 local terms energy: -630.885791 where: bonds (distance) C4'-P energy: -122.512 bonds (distance) P-C4' energy: -121.893 flat angles C4'-P-C4' energy: -141.000 flat angles P-C4'-P energy: -84.383 tors. eta vs tors. theta energy: -161.097 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -2007.652693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.652693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.589458 (E_RNA) where: Base-Base interactions energy: -1389.694 where: short stacking energy: -599.282 Base-Backbone interact. energy: 0.108 local terms energy: -625.003952 where: bonds (distance) C4'-P energy: -121.265 bonds (distance) P-C4' energy: -125.025 flat angles C4'-P-C4' energy: -127.726 flat angles P-C4'-P energy: -100.497 tors. eta vs tors. theta energy: -150.492 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1957.319481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.319481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.207414 (E_RNA) where: Base-Base interactions energy: -1367.319 where: short stacking energy: -557.727 Base-Backbone interact. energy: -3.190 local terms energy: -589.697808 where: bonds (distance) C4'-P energy: -116.727 bonds (distance) P-C4' energy: -115.073 flat angles C4'-P-C4' energy: -145.535 flat angles P-C4'-P energy: -71.011 tors. eta vs tors. theta energy: -141.351 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: 10, replica: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1854.178083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.178083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.512615 (E_RNA) where: Base-Base interactions energy: -1297.516 where: short stacking energy: -513.206 Base-Backbone interact. energy: -0.389 local terms energy: -561.607692 where: bonds (distance) C4'-P energy: -118.716 bonds (distance) P-C4' energy: -118.106 flat angles C4'-P-C4' energy: -117.541 flat angles P-C4'-P energy: -76.453 tors. eta vs tors. theta energy: -130.792 Dist. restrs. and SS energy: 5.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2636.934351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.934351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.332010 (E_RNA) where: Base-Base interactions energy: -1810.696 where: short stacking energy: -793.390 Base-Backbone interact. energy: 2.856 local terms energy: -831.491857 where: bonds (distance) C4'-P energy: -148.110 bonds (distance) P-C4' energy: -162.363 flat angles C4'-P-C4' energy: -167.729 flat angles P-C4'-P energy: -126.258 tors. eta vs tors. theta energy: -227.031 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: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2535.168071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.168071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.467762 (E_RNA) where: Base-Base interactions energy: -1749.828 where: short stacking energy: -741.527 Base-Backbone interact. energy: -4.518 local terms energy: -784.121201 where: bonds (distance) C4'-P energy: -146.288 bonds (distance) P-C4' energy: -135.902 flat angles C4'-P-C4' energy: -165.017 flat angles P-C4'-P energy: -119.094 tors. eta vs tors. theta energy: -217.820 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2462.654583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.654583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.844525 (E_RNA) where: Base-Base interactions energy: -1696.897 where: short stacking energy: -698.695 Base-Backbone interact. energy: -4.244 local terms energy: -763.703046 where: bonds (distance) C4'-P energy: -142.990 bonds (distance) P-C4' energy: -155.774 flat angles C4'-P-C4' energy: -155.233 flat angles P-C4'-P energy: -104.324 tors. eta vs tors. theta energy: -205.382 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: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -2395.071760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.071760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.814235 (E_RNA) where: Base-Base interactions energy: -1673.953 where: short stacking energy: -696.212 Base-Backbone interact. energy: -1.720 local terms energy: -722.140729 where: bonds (distance) C4'-P energy: -127.446 bonds (distance) P-C4' energy: -140.756 flat angles C4'-P-C4' energy: -161.980 flat angles P-C4'-P energy: -92.852 tors. eta vs tors. theta energy: -199.106 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: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -2325.357005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.357005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.118385 (E_RNA) where: Base-Base interactions energy: -1592.842 where: short stacking energy: -676.752 Base-Backbone interact. energy: -1.217 local terms energy: -733.059204 where: bonds (distance) C4'-P energy: -128.704 bonds (distance) P-C4' energy: -126.771 flat angles C4'-P-C4' energy: -177.846 flat angles P-C4'-P energy: -94.687 tors. eta vs tors. theta energy: -205.051 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -2201.305941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.305941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.610514 (E_RNA) where: Base-Base interactions energy: -1544.129 where: short stacking energy: -628.740 Base-Backbone interact. energy: -3.928 local terms energy: -657.553672 where: bonds (distance) C4'-P energy: -112.779 bonds (distance) P-C4' energy: -130.152 flat angles C4'-P-C4' energy: -147.211 flat angles P-C4'-P energy: -92.054 tors. eta vs tors. theta energy: -175.358 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -2077.562486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.562486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.878913 (E_RNA) where: Base-Base interactions energy: -1427.378 where: short stacking energy: -604.173 Base-Backbone interact. energy: -0.451 local terms energy: -652.049340 where: bonds (distance) C4'-P energy: -121.714 bonds (distance) P-C4' energy: -134.000 flat angles C4'-P-C4' energy: -139.764 flat angles P-C4'-P energy: -90.388 tors. eta vs tors. theta energy: -166.183 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -2018.394594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.394594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.506895 (E_RNA) where: Base-Base interactions energy: -1417.337 where: short stacking energy: -595.203 Base-Backbone interact. energy: 0.068 local terms energy: -606.237250 where: bonds (distance) C4'-P energy: -94.072 bonds (distance) P-C4' energy: -136.118 flat angles C4'-P-C4' energy: -152.165 flat angles P-C4'-P energy: -88.696 tors. eta vs tors. theta energy: -135.187 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1951.987848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.987848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.913857 (E_RNA) where: Base-Base interactions energy: -1401.922 where: short stacking energy: -572.354 Base-Backbone interact. energy: -3.719 local terms energy: -550.273650 where: bonds (distance) C4'-P energy: -89.141 bonds (distance) P-C4' energy: -124.187 flat angles C4'-P-C4' energy: -125.964 flat angles P-C4'-P energy: -62.172 tors. eta vs tors. theta energy: -148.810 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1869.949549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.949549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.986978 (E_RNA) where: Base-Base interactions energy: -1320.349 where: short stacking energy: -525.432 Base-Backbone interact. energy: -1.156 local terms energy: -553.481576 where: bonds (distance) C4'-P energy: -116.143 bonds (distance) P-C4' energy: -112.675 flat angles C4'-P-C4' energy: -117.577 flat angles P-C4'-P energy: -81.888 tors. eta vs tors. theta energy: -125.199 Dist. restrs. and SS energy: 5.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2622.708036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.708036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.993570 (E_RNA) where: Base-Base interactions energy: -1788.960 where: short stacking energy: -766.872 Base-Backbone interact. energy: -2.899 local terms energy: -833.134765 where: bonds (distance) C4'-P energy: -150.587 bonds (distance) P-C4' energy: -166.280 flat angles C4'-P-C4' energy: -180.246 flat angles P-C4'-P energy: -122.066 tors. eta vs tors. theta energy: -213.955 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: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2526.117971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.117971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.810882 (E_RNA) where: Base-Base interactions energy: -1742.018 where: short stacking energy: -724.655 Base-Backbone interact. energy: 0.390 local terms energy: -786.182670 where: bonds (distance) C4'-P energy: -148.407 bonds (distance) P-C4' energy: -148.341 flat angles C4'-P-C4' energy: -171.585 flat angles P-C4'-P energy: -106.189 tors. eta vs tors. theta energy: -211.661 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: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2478.978129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.978129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.524565 (E_RNA) where: Base-Base interactions energy: -1705.421 where: short stacking energy: -738.853 Base-Backbone interact. energy: -3.644 local terms energy: -773.459640 where: bonds (distance) C4'-P energy: -138.614 bonds (distance) P-C4' energy: -138.398 flat angles C4'-P-C4' energy: -168.960 flat angles P-C4'-P energy: -105.602 tors. eta vs tors. theta energy: -221.886 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -2411.254659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.254659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.437125 (E_RNA) where: Base-Base interactions energy: -1689.356 where: short stacking energy: -717.611 Base-Backbone interact. energy: -0.321 local terms energy: -723.760378 where: bonds (distance) C4'-P energy: -113.834 bonds (distance) P-C4' energy: -138.178 flat angles C4'-P-C4' energy: -153.375 flat angles P-C4'-P energy: -108.555 tors. eta vs tors. theta energy: -209.818 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -2318.917319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.917319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.539679 (E_RNA) where: Base-Base interactions energy: -1597.704 where: short stacking energy: -683.886 Base-Backbone interact. energy: -2.170 local terms energy: -721.664958 where: bonds (distance) C4'-P energy: -136.303 bonds (distance) P-C4' energy: -134.202 flat angles C4'-P-C4' energy: -158.442 flat angles P-C4'-P energy: -92.570 tors. eta vs tors. theta energy: -200.148 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -2200.545672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.545672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.708512 (E_RNA) where: Base-Base interactions energy: -1545.086 where: short stacking energy: -654.483 Base-Backbone interact. energy: -1.978 local terms energy: -655.644483 where: bonds (distance) C4'-P energy: -140.384 bonds (distance) P-C4' energy: -120.263 flat angles C4'-P-C4' energy: -127.972 flat angles P-C4'-P energy: -93.303 tors. eta vs tors. theta energy: -173.723 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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -2138.067632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.067632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.296594 (E_RNA) where: Base-Base interactions energy: -1458.631 where: short stacking energy: -631.275 Base-Backbone interact. energy: -2.381 local terms energy: -681.284611 where: bonds (distance) C4'-P energy: -125.627 bonds (distance) P-C4' energy: -136.459 flat angles C4'-P-C4' energy: -143.089 flat angles P-C4'-P energy: -99.423 tors. eta vs tors. theta energy: -176.686 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -2011.178843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.178843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.460374 (E_RNA) where: Base-Base interactions energy: -1363.104 where: short stacking energy: -549.466 Base-Backbone interact. energy: -1.395 local terms energy: -650.961223 where: bonds (distance) C4'-P energy: -127.645 bonds (distance) P-C4' energy: -133.940 flat angles C4'-P-C4' energy: -153.127 flat angles P-C4'-P energy: -83.666 tors. eta vs tors. theta energy: -152.583 Dist. restrs. and SS energy: 4.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1945.108400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.108400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.622730 (E_RNA) where: Base-Base interactions energy: -1381.507 where: short stacking energy: -576.686 Base-Backbone interact. energy: -2.283 local terms energy: -566.833294 where: bonds (distance) C4'-P energy: -119.264 bonds (distance) P-C4' energy: -110.131 flat angles C4'-P-C4' energy: -136.281 flat angles P-C4'-P energy: -71.785 tors. eta vs tors. theta energy: -129.373 Dist. restrs. and SS energy: 5.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1896.055618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.055618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.081058 (E_RNA) where: Base-Base interactions energy: -1289.529 where: short stacking energy: -535.973 Base-Backbone interact. energy: 1.453 local terms energy: -615.005725 where: bonds (distance) C4'-P energy: -133.435 bonds (distance) P-C4' energy: -101.903 flat angles C4'-P-C4' energy: -133.791 flat angles P-C4'-P energy: -88.454 tors. eta vs tors. theta energy: -157.423 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2660.956000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.956000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2662.342447 (E_RNA) where: Base-Base interactions energy: -1838.368 where: short stacking energy: -771.635 Base-Backbone interact. energy: -3.551 local terms energy: -820.423437 where: bonds (distance) C4'-P energy: -145.813 bonds (distance) P-C4' energy: -147.006 flat angles C4'-P-C4' energy: -169.525 flat angles P-C4'-P energy: -122.971 tors. eta vs tors. theta energy: -235.109 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2586.185725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.185725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.614255 (E_RNA) where: Base-Base interactions energy: -1793.848 where: short stacking energy: -749.260 Base-Backbone interact. energy: 3.777 local terms energy: -797.543301 where: bonds (distance) C4'-P energy: -119.032 bonds (distance) P-C4' energy: -163.336 flat angles C4'-P-C4' energy: -170.034 flat angles P-C4'-P energy: -121.547 tors. eta vs tors. theta energy: -223.593 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2496.911824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.911824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.028119 (E_RNA) where: Base-Base interactions energy: -1713.466 where: short stacking energy: -727.465 Base-Backbone interact. energy: -0.923 local terms energy: -786.639463 where: bonds (distance) C4'-P energy: -153.589 bonds (distance) P-C4' energy: -147.281 flat angles C4'-P-C4' energy: -166.333 flat angles P-C4'-P energy: -99.432 tors. eta vs tors. theta energy: -220.004 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: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -2413.908926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.908926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.690740 (E_RNA) where: Base-Base interactions energy: -1655.342 where: short stacking energy: -706.562 Base-Backbone interact. energy: -2.379 local terms energy: -758.969425 where: bonds (distance) C4'-P energy: -146.381 bonds (distance) P-C4' energy: -138.651 flat angles C4'-P-C4' energy: -159.652 flat angles P-C4'-P energy: -113.948 tors. eta vs tors. theta energy: -200.338 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -2342.253785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.253785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.847979 (E_RNA) where: Base-Base interactions energy: -1638.500 where: short stacking energy: -679.471 Base-Backbone interact. energy: -1.311 local terms energy: -704.036517 where: bonds (distance) C4'-P energy: -127.183 bonds (distance) P-C4' energy: -123.057 flat angles C4'-P-C4' energy: -163.530 flat angles P-C4'-P energy: -91.607 tors. eta vs tors. theta energy: -198.660 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -2149.755117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.755117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.833669 (E_RNA) where: Base-Base interactions energy: -1473.391 where: short stacking energy: -611.564 Base-Backbone interact. energy: -2.252 local terms energy: -677.190765 where: bonds (distance) C4'-P energy: -116.945 bonds (distance) P-C4' energy: -136.297 flat angles C4'-P-C4' energy: -151.967 flat angles P-C4'-P energy: -106.264 tors. eta vs tors. theta energy: -165.718 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -2118.179748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.179748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.061746 (E_RNA) where: Base-Base interactions energy: -1435.965 where: short stacking energy: -581.424 Base-Backbone interact. energy: -1.412 local terms energy: -683.684237 where: bonds (distance) C4'-P energy: -125.560 bonds (distance) P-C4' energy: -151.530 flat angles C4'-P-C4' energy: -137.945 flat angles P-C4'-P energy: -107.250 tors. eta vs tors. theta energy: -161.399 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: 8, replica: 2 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -2001.207602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.207602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.681967 (E_RNA) where: Base-Base interactions energy: -1400.518 where: short stacking energy: -597.353 Base-Backbone interact. energy: 10.653 local terms energy: -614.817719 where: bonds (distance) C4'-P energy: -141.805 bonds (distance) P-C4' energy: -92.019 flat angles C4'-P-C4' energy: -128.683 flat angles P-C4'-P energy: -87.912 tors. eta vs tors. theta energy: -164.398 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: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1953.724594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.724594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.631485 (E_RNA) where: Base-Base interactions energy: -1345.577 where: short stacking energy: -534.358 Base-Backbone interact. energy: -3.326 local terms energy: -610.728769 where: bonds (distance) C4'-P energy: -128.112 bonds (distance) P-C4' energy: -113.156 flat angles C4'-P-C4' energy: -141.970 flat angles P-C4'-P energy: -94.078 tors. eta vs tors. theta energy: -133.413 Dist. restrs. and SS energy: 5.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1902.460066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.460066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.967552 (E_RNA) where: Base-Base interactions energy: -1342.304 where: short stacking energy: -560.375 Base-Backbone interact. energy: 0.857 local terms energy: -564.520632 where: bonds (distance) C4'-P energy: -105.249 bonds (distance) P-C4' energy: -99.838 flat angles C4'-P-C4' energy: -112.259 flat angles P-C4'-P energy: -88.262 tors. eta vs tors. theta energy: -158.913 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: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2621.771474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.771474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.827153 (E_RNA) where: Base-Base interactions energy: -1808.290 where: short stacking energy: -794.100 Base-Backbone interact. energy: -1.446 local terms energy: -814.091193 where: bonds (distance) C4'-P energy: -146.222 bonds (distance) P-C4' energy: -150.991 flat angles C4'-P-C4' energy: -175.787 flat angles P-C4'-P energy: -110.532 tors. eta vs tors. theta energy: -230.560 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: 2, replica: 5 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2546.841407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.841407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.382108 (E_RNA) where: Base-Base interactions energy: -1765.249 where: short stacking energy: -726.473 Base-Backbone interact. energy: 0.708 local terms energy: -785.841688 where: bonds (distance) C4'-P energy: -131.230 bonds (distance) P-C4' energy: -156.062 flat angles C4'-P-C4' energy: -169.245 flat angles P-C4'-P energy: -117.982 tors. eta vs tors. theta energy: -211.324 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2506.961778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2506.961778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.852497 (E_RNA) where: Base-Base interactions energy: -1718.733 where: short stacking energy: -715.058 Base-Backbone interact. energy: -4.213 local terms energy: -787.906431 where: bonds (distance) C4'-P energy: -143.664 bonds (distance) P-C4' energy: -155.655 flat angles C4'-P-C4' energy: -165.441 flat angles P-C4'-P energy: -107.412 tors. eta vs tors. theta energy: -215.735 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: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -2416.371738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.371738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.050997 (E_RNA) where: Base-Base interactions energy: -1662.043 where: short stacking energy: -705.937 Base-Backbone interact. energy: -2.738 local terms energy: -755.270207 where: bonds (distance) C4'-P energy: -153.710 bonds (distance) P-C4' energy: -144.045 flat angles C4'-P-C4' energy: -148.506 flat angles P-C4'-P energy: -103.973 tors. eta vs tors. theta energy: -205.037 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: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -2327.963872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.963872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.305916 (E_RNA) where: Base-Base interactions energy: -1627.135 where: short stacking energy: -653.568 Base-Backbone interact. energy: -4.423 local terms energy: -698.747875 where: bonds (distance) C4'-P energy: -131.353 bonds (distance) P-C4' energy: -114.738 flat angles C4'-P-C4' energy: -162.075 flat angles P-C4'-P energy: -94.651 tors. eta vs tors. theta energy: -195.931 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: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -2195.705128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.705128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.750226 (E_RNA) where: Base-Base interactions energy: -1487.170 where: short stacking energy: -631.197 Base-Backbone interact. energy: -0.732 local terms energy: -709.848002 where: bonds (distance) C4'-P energy: -154.027 bonds (distance) P-C4' energy: -133.703 flat angles C4'-P-C4' energy: -140.849 flat angles P-C4'-P energy: -108.384 tors. eta vs tors. theta energy: -172.884 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: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -2149.666958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.666958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.687672 (E_RNA) where: Base-Base interactions energy: -1509.137 where: short stacking energy: -613.390 Base-Backbone interact. energy: -2.006 local terms energy: -642.544821 where: bonds (distance) C4'-P energy: -116.959 bonds (distance) P-C4' energy: -129.163 flat angles C4'-P-C4' energy: -129.858 flat angles P-C4'-P energy: -94.208 tors. eta vs tors. theta energy: -172.357 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: 8, replica: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -2036.219945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.219945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.186389 (E_RNA) where: Base-Base interactions energy: -1447.855 where: short stacking energy: -594.329 Base-Backbone interact. energy: 6.549 local terms energy: -596.880167 where: bonds (distance) C4'-P energy: -112.419 bonds (distance) P-C4' energy: -117.571 flat angles C4'-P-C4' energy: -120.164 flat angles P-C4'-P energy: -82.474 tors. eta vs tors. theta energy: -164.252 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: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1943.004188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.004188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.832159 (E_RNA) where: Base-Base interactions energy: -1338.069 where: short stacking energy: -527.321 Base-Backbone interact. energy: -0.880 local terms energy: -609.882631 where: bonds (distance) C4'-P energy: -124.487 bonds (distance) P-C4' energy: -129.065 flat angles C4'-P-C4' energy: -136.719 flat angles P-C4'-P energy: -68.548 tors. eta vs tors. theta energy: -151.064 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1921.484435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.484435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.509048 (E_RNA) where: Base-Base interactions energy: -1352.674 where: short stacking energy: -558.381 Base-Backbone interact. energy: -1.642 local terms energy: -575.193297 where: bonds (distance) C4'-P energy: -111.083 bonds (distance) P-C4' energy: -105.190 flat angles C4'-P-C4' energy: -139.064 flat angles P-C4'-P energy: -80.669 tors. eta vs tors. theta energy: -139.188 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: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2620.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.318181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.736971 (E_RNA) where: Base-Base interactions energy: -1819.398 where: short stacking energy: -759.494 Base-Backbone interact. energy: -0.250 local terms energy: -803.089223 where: bonds (distance) C4'-P energy: -140.868 bonds (distance) P-C4' energy: -152.944 flat angles C4'-P-C4' energy: -167.093 flat angles P-C4'-P energy: -120.685 tors. eta vs tors. theta energy: -221.500 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: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2564.243644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.243644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.310820 (E_RNA) where: Base-Base interactions energy: -1765.251 where: short stacking energy: -762.043 Base-Backbone interact. energy: -2.114 local terms energy: -798.946169 where: bonds (distance) C4'-P energy: -154.754 bonds (distance) P-C4' energy: -145.938 flat angles C4'-P-C4' energy: -168.404 flat angles P-C4'-P energy: -117.677 tors. eta vs tors. theta energy: -212.172 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: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -2484.737761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.737761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.067427 (E_RNA) where: Base-Base interactions energy: -1706.775 where: short stacking energy: -721.809 Base-Backbone interact. energy: -2.419 local terms energy: -779.873811 where: bonds (distance) C4'-P energy: -147.854 bonds (distance) P-C4' energy: -149.084 flat angles C4'-P-C4' energy: -162.740 flat angles P-C4'-P energy: -117.814 tors. eta vs tors. theta energy: -202.382 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: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -2394.460620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.460620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.617756 (E_RNA) where: Base-Base interactions energy: -1673.717 where: short stacking energy: -686.558 Base-Backbone interact. energy: -4.727 local terms energy: -718.174064 where: bonds (distance) C4'-P energy: -131.221 bonds (distance) P-C4' energy: -118.189 flat angles C4'-P-C4' energy: -159.804 flat angles P-C4'-P energy: -110.507 tors. eta vs tors. theta energy: -198.453 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: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -2290.057798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.057798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.367635 (E_RNA) where: Base-Base interactions energy: -1598.693 where: short stacking energy: -669.057 Base-Backbone interact. energy: 0.339 local terms energy: -694.014186 where: bonds (distance) C4'-P energy: -133.677 bonds (distance) P-C4' energy: -112.216 flat angles C4'-P-C4' energy: -158.955 flat angles P-C4'-P energy: -104.335 tors. eta vs tors. theta energy: -184.830 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -2164.492532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.492532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.596151 (E_RNA) where: Base-Base interactions energy: -1506.508 where: short stacking energy: -613.489 Base-Backbone interact. energy: 0.163 local terms energy: -660.250904 where: bonds (distance) C4'-P energy: -118.099 bonds (distance) P-C4' energy: -134.534 flat angles C4'-P-C4' energy: -137.181 flat angles P-C4'-P energy: -104.899 tors. eta vs tors. theta energy: -165.539 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: 7, replica: 7 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -2125.423447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.423447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.530248 (E_RNA) where: Base-Base interactions energy: -1480.760 where: short stacking energy: -621.893 Base-Backbone interact. energy: -5.607 local terms energy: -642.163667 where: bonds (distance) C4'-P energy: -108.326 bonds (distance) P-C4' energy: -126.333 flat angles C4'-P-C4' energy: -130.665 flat angles P-C4'-P energy: -107.883 tors. eta vs tors. theta energy: -168.957 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: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1995.640849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.640849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.295786 (E_RNA) where: Base-Base interactions energy: -1400.524 where: short stacking energy: -547.171 Base-Backbone interact. energy: 4.199 local terms energy: -600.970912 where: bonds (distance) C4'-P energy: -113.788 bonds (distance) P-C4' energy: -107.033 flat angles C4'-P-C4' energy: -148.843 flat angles P-C4'-P energy: -96.671 tors. eta vs tors. theta energy: -134.636 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: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1949.268663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.268663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.689568 (E_RNA) where: Base-Base interactions energy: -1362.709 where: short stacking energy: -575.441 Base-Backbone interact. energy: 1.999 local terms energy: -591.979180 where: bonds (distance) C4'-P energy: -109.629 bonds (distance) P-C4' energy: -132.730 flat angles C4'-P-C4' energy: -131.447 flat angles P-C4'-P energy: -71.202 tors. eta vs tors. theta energy: -146.972 Dist. restrs. and SS energy: 3.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1893.207771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.207771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.015101 (E_RNA) where: Base-Base interactions energy: -1342.417 where: short stacking energy: -536.228 Base-Backbone interact. energy: -2.324 local terms energy: -556.274742 where: bonds (distance) C4'-P energy: -111.413 bonds (distance) P-C4' energy: -95.911 flat angles C4'-P-C4' energy: -129.680 flat angles P-C4'-P energy: -83.377 tors. eta vs tors. theta energy: -135.894 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: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2630.528371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.528371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.653539 (E_RNA) where: Base-Base interactions energy: -1818.006 where: short stacking energy: -757.697 Base-Backbone interact. energy: -6.570 local terms energy: -808.077798 where: bonds (distance) C4'-P energy: -163.157 bonds (distance) P-C4' energy: -151.432 flat angles C4'-P-C4' energy: -176.296 flat angles P-C4'-P energy: -113.589 tors. eta vs tors. theta energy: -203.605 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2551.091971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.091971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.867240 (E_RNA) where: Base-Base interactions energy: -1769.767 where: short stacking energy: -729.665 Base-Backbone interact. energy: -2.951 local terms energy: -780.149169 where: bonds (distance) C4'-P energy: -154.382 bonds (distance) P-C4' energy: -153.495 flat angles C4'-P-C4' energy: -158.626 flat angles P-C4'-P energy: -110.791 tors. eta vs tors. theta energy: -202.855 Dist. restrs. and SS energy: 1.775 (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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -2467.643190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.643190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.905103 (E_RNA) where: Base-Base interactions energy: -1705.395 where: short stacking energy: -727.646 Base-Backbone interact. energy: -0.804 local terms energy: -766.706184 where: bonds (distance) C4'-P energy: -136.438 bonds (distance) P-C4' energy: -156.797 flat angles C4'-P-C4' energy: -164.986 flat angles P-C4'-P energy: -93.607 tors. eta vs tors. theta energy: -214.878 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -2425.434360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.434360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.083432 (E_RNA) where: Base-Base interactions energy: -1671.711 where: short stacking energy: -682.616 Base-Backbone interact. energy: -0.620 local terms energy: -754.752467 where: bonds (distance) C4'-P energy: -128.079 bonds (distance) P-C4' energy: -162.079 flat angles C4'-P-C4' energy: -162.434 flat angles P-C4'-P energy: -101.049 tors. eta vs tors. theta energy: -201.113 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -2306.934462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.934462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.324496 (E_RNA) where: Base-Base interactions energy: -1580.774 where: short stacking energy: -672.948 Base-Backbone interact. energy: 1.975 local terms energy: -730.525629 where: bonds (distance) C4'-P energy: -152.470 bonds (distance) P-C4' energy: -154.182 flat angles C4'-P-C4' energy: -154.948 flat angles P-C4'-P energy: -106.088 tors. eta vs tors. theta energy: -162.838 Dist. restrs. and SS energy: 2.390 (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: 7 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -2249.141481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.141481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.554492 (E_RNA) where: Base-Base interactions energy: -1581.853 where: short stacking energy: -662.266 Base-Backbone interact. energy: -0.901 local terms energy: -668.800696 where: bonds (distance) C4'-P energy: -126.409 bonds (distance) P-C4' energy: -127.016 flat angles C4'-P-C4' energy: -149.998 flat angles P-C4'-P energy: -85.619 tors. eta vs tors. theta energy: -179.759 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -2112.722727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.722727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.106564 (E_RNA) where: Base-Base interactions energy: -1468.939 where: short stacking energy: -623.362 Base-Backbone interact. energy: -0.217 local terms energy: -646.950468 where: bonds (distance) C4'-P energy: -131.880 bonds (distance) P-C4' energy: -115.064 flat angles C4'-P-C4' energy: -147.392 flat angles P-C4'-P energy: -76.179 tors. eta vs tors. theta energy: -176.436 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -2036.127142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.127142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.794959 (E_RNA) where: Base-Base interactions energy: -1414.467 where: short stacking energy: -582.576 Base-Backbone interact. energy: -3.795 local terms energy: -620.532454 where: bonds (distance) C4'-P energy: -132.778 bonds (distance) P-C4' energy: -118.759 flat angles C4'-P-C4' energy: -137.893 flat angles P-C4'-P energy: -76.949 tors. eta vs tors. theta energy: -154.153 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: 9, replica: 9 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1914.781072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.781072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.828410 (E_RNA) where: Base-Base interactions energy: -1331.250 where: short stacking energy: -546.234 Base-Backbone interact. energy: -3.081 local terms energy: -584.497918 where: bonds (distance) C4'-P energy: -112.269 bonds (distance) P-C4' energy: -117.318 flat angles C4'-P-C4' energy: -135.257 flat angles P-C4'-P energy: -81.106 tors. eta vs tors. theta energy: -138.548 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: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1840.245495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.245495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.672995 (E_RNA) where: Base-Base interactions energy: -1301.643 where: short stacking energy: -555.821 Base-Backbone interact. energy: -1.593 local terms energy: -543.437430 where: bonds (distance) C4'-P energy: -103.480 bonds (distance) P-C4' energy: -134.890 flat angles C4'-P-C4' energy: -109.462 flat angles P-C4'-P energy: -82.183 tors. eta vs tors. theta energy: -113.423 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: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2635.879533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.879533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.739744 (E_RNA) where: Base-Base interactions energy: -1826.683 where: short stacking energy: -724.021 Base-Backbone interact. energy: -1.625 local terms energy: -810.432174 where: bonds (distance) C4'-P energy: -160.966 bonds (distance) P-C4' energy: -144.261 flat angles C4'-P-C4' energy: -178.785 flat angles P-C4'-P energy: -112.638 tors. eta vs tors. theta energy: -213.783 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2528.510021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.510021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.033188 (E_RNA) where: Base-Base interactions energy: -1770.843 where: short stacking energy: -743.300 Base-Backbone interact. energy: -2.722 local terms energy: -757.467918 where: bonds (distance) C4'-P energy: -133.449 bonds (distance) P-C4' energy: -148.512 flat angles C4'-P-C4' energy: -160.949 flat angles P-C4'-P energy: -97.683 tors. eta vs tors. theta energy: -216.876 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -2498.742412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.742412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.487421 (E_RNA) where: Base-Base interactions energy: -1711.417 where: short stacking energy: -735.423 Base-Backbone interact. energy: -3.471 local terms energy: -785.600163 where: bonds (distance) C4'-P energy: -138.481 bonds (distance) P-C4' energy: -144.318 flat angles C4'-P-C4' energy: -160.917 flat angles P-C4'-P energy: -123.374 tors. eta vs tors. theta energy: -218.511 Dist. restrs. and SS energy: 1.745 (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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -2414.133442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.133442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.589143 (E_RNA) where: Base-Base interactions energy: -1668.711 where: short stacking energy: -714.416 Base-Backbone interact. energy: -0.827 local terms energy: -748.050978 where: bonds (distance) C4'-P energy: -136.373 bonds (distance) P-C4' energy: -135.400 flat angles C4'-P-C4' energy: -162.513 flat angles P-C4'-P energy: -106.572 tors. eta vs tors. theta energy: -207.193 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: 5, replica: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -2309.058951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.058951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.492043 (E_RNA) where: Base-Base interactions energy: -1583.141 where: short stacking energy: -671.750 Base-Backbone interact. energy: -2.237 local terms energy: -726.113876 where: bonds (distance) C4'-P energy: -131.419 bonds (distance) P-C4' energy: -151.206 flat angles C4'-P-C4' energy: -152.942 flat angles P-C4'-P energy: -100.328 tors. eta vs tors. theta energy: -190.219 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: 6 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -2247.858923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.858923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.768350 (E_RNA) where: Base-Base interactions energy: -1538.961 where: short stacking energy: -661.211 Base-Backbone interact. energy: -2.418 local terms energy: -709.389388 where: bonds (distance) C4'-P energy: -115.215 bonds (distance) P-C4' energy: -145.438 flat angles C4'-P-C4' energy: -151.223 flat angles P-C4'-P energy: -104.470 tors. eta vs tors. theta energy: -193.043 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -2115.854994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.854994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.998483 (E_RNA) where: Base-Base interactions energy: -1473.786 where: short stacking energy: -627.952 Base-Backbone interact. energy: -0.368 local terms energy: -645.844791 where: bonds (distance) C4'-P energy: -107.502 bonds (distance) P-C4' energy: -128.973 flat angles C4'-P-C4' energy: -151.713 flat angles P-C4'-P energy: -86.148 tors. eta vs tors. theta energy: -171.509 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -2102.251232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.251232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.203304 (E_RNA) where: Base-Base interactions energy: -1465.951 where: short stacking energy: -634.463 Base-Backbone interact. energy: 0.431 local terms energy: -638.683794 where: bonds (distance) C4'-P energy: -104.845 bonds (distance) P-C4' energy: -124.883 flat angles C4'-P-C4' energy: -157.845 flat angles P-C4'-P energy: -85.866 tors. eta vs tors. theta energy: -165.246 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: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1946.878948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.878948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.498279 (E_RNA) where: Base-Base interactions energy: -1342.425 where: short stacking energy: -541.542 Base-Backbone interact. energy: -3.158 local terms energy: -606.914935 where: bonds (distance) C4'-P energy: -115.413 bonds (distance) P-C4' energy: -127.437 flat angles C4'-P-C4' energy: -135.416 flat angles P-C4'-P energy: -69.900 tors. eta vs tors. theta energy: -158.749 Dist. restrs. and SS energy: 5.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1859.567139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.567139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.044280 (E_RNA) where: Base-Base interactions energy: -1310.284 where: short stacking energy: -534.501 Base-Backbone interact. energy: -0.068 local terms energy: -554.692007 where: bonds (distance) C4'-P energy: -132.912 bonds (distance) P-C4' energy: -104.971 flat angles C4'-P-C4' energy: -108.451 flat angles P-C4'-P energy: -87.262 tors. eta vs tors. theta energy: -121.096 Dist. restrs. and SS energy: 5.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2628.525635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.525635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.317989 (E_RNA) where: Base-Base interactions energy: -1811.439 where: short stacking energy: -765.133 Base-Backbone interact. energy: -0.378 local terms energy: -818.500988 where: bonds (distance) C4'-P energy: -159.645 bonds (distance) P-C4' energy: -155.641 flat angles C4'-P-C4' energy: -168.677 flat angles P-C4'-P energy: -112.303 tors. eta vs tors. theta energy: -222.236 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2521.318751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.318751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.658046 (E_RNA) where: Base-Base interactions energy: -1748.075 where: short stacking energy: -733.426 Base-Backbone interact. energy: -3.169 local terms energy: -771.414631 where: bonds (distance) C4'-P energy: -143.739 bonds (distance) P-C4' energy: -153.992 flat angles C4'-P-C4' energy: -155.976 flat angles P-C4'-P energy: -110.748 tors. eta vs tors. theta energy: -206.960 Dist. restrs. and SS energy: 1.339 (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: 85 Temperature: 1.000000 Total energy: -2503.405436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.405436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.894263 (E_RNA) where: Base-Base interactions energy: -1720.606 where: short stacking energy: -738.549 Base-Backbone interact. energy: -3.056 local terms energy: -782.232496 where: bonds (distance) C4'-P energy: -148.767 bonds (distance) P-C4' energy: -134.195 flat angles C4'-P-C4' energy: -167.242 flat angles P-C4'-P energy: -117.774 tors. eta vs tors. theta energy: -214.255 Dist. restrs. and SS energy: 2.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -2384.635667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.635667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.507479 (E_RNA) where: Base-Base interactions energy: -1664.657 where: short stacking energy: -698.369 Base-Backbone interact. energy: -2.909 local terms energy: -721.941798 where: bonds (distance) C4'-P energy: -140.116 bonds (distance) P-C4' energy: -135.742 flat angles C4'-P-C4' energy: -149.666 flat angles P-C4'-P energy: -99.080 tors. eta vs tors. theta energy: -197.338 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -2273.956361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.956361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.918232 (E_RNA) where: Base-Base interactions energy: -1562.888 where: short stacking energy: -651.626 Base-Backbone interact. energy: -3.997 local terms energy: -710.033339 where: bonds (distance) C4'-P energy: -134.964 bonds (distance) P-C4' energy: -134.655 flat angles C4'-P-C4' energy: -153.483 flat angles P-C4'-P energy: -103.871 tors. eta vs tors. theta energy: -183.060 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -2177.142573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.142573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.888191 (E_RNA) where: Base-Base interactions energy: -1490.322 where: short stacking energy: -628.923 Base-Backbone interact. energy: -4.008 local terms energy: -685.558187 where: bonds (distance) C4'-P energy: -118.098 bonds (distance) P-C4' energy: -147.031 flat angles C4'-P-C4' energy: -158.524 flat angles P-C4'-P energy: -89.018 tors. eta vs tors. theta energy: -172.886 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -2107.512799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.512799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.957110 (E_RNA) where: Base-Base interactions energy: -1447.965 where: short stacking energy: -619.828 Base-Backbone interact. energy: -0.002 local terms energy: -662.990454 where: bonds (distance) C4'-P energy: -117.761 bonds (distance) P-C4' energy: -129.956 flat angles C4'-P-C4' energy: -157.352 flat angles P-C4'-P energy: -81.777 tors. eta vs tors. theta energy: -176.145 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: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -2036.729877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.729877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.009082 (E_RNA) where: Base-Base interactions energy: -1384.176 where: short stacking energy: -579.506 Base-Backbone interact. energy: 0.870 local terms energy: -657.703064 where: bonds (distance) C4'-P energy: -130.848 bonds (distance) P-C4' energy: -136.211 flat angles C4'-P-C4' energy: -151.068 flat angles P-C4'-P energy: -85.313 tors. eta vs tors. theta energy: -154.264 Dist. restrs. and SS energy: 4.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1947.465415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.465415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.531579 (E_RNA) where: Base-Base interactions energy: -1373.731 where: short stacking energy: -530.389 Base-Backbone interact. energy: -1.440 local terms energy: -575.360323 where: bonds (distance) C4'-P energy: -112.356 bonds (distance) P-C4' energy: -125.423 flat angles C4'-P-C4' energy: -123.954 flat angles P-C4'-P energy: -82.676 tors. eta vs tors. theta energy: -130.951 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1870.494231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.494231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.178492 (E_RNA) where: Base-Base interactions energy: -1274.813 where: short stacking energy: -523.851 Base-Backbone interact. energy: -1.185 local terms energy: -598.180925 where: bonds (distance) C4'-P energy: -134.672 bonds (distance) P-C4' energy: -121.735 flat angles C4'-P-C4' energy: -125.158 flat angles P-C4'-P energy: -85.297 tors. eta vs tors. theta energy: -131.319 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2629.665804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.665804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.227071 (E_RNA) where: Base-Base interactions energy: -1820.660 where: short stacking energy: -764.999 Base-Backbone interact. energy: 1.283 local terms energy: -812.850237 where: bonds (distance) C4'-P energy: -152.661 bonds (distance) P-C4' energy: -144.345 flat angles C4'-P-C4' energy: -175.147 flat angles P-C4'-P energy: -124.401 tors. eta vs tors. theta energy: -216.296 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2493.868605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.868605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.435050 (E_RNA) where: Base-Base interactions energy: -1744.594 where: short stacking energy: -721.593 Base-Backbone interact. energy: -6.414 local terms energy: -745.427358 where: bonds (distance) C4'-P energy: -143.855 bonds (distance) P-C4' energy: -130.533 flat angles C4'-P-C4' energy: -159.036 flat angles P-C4'-P energy: -108.440 tors. eta vs tors. theta energy: -203.564 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2475.987014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.987014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.631925 (E_RNA) where: Base-Base interactions energy: -1732.544 where: short stacking energy: -739.904 Base-Backbone interact. energy: 1.703 local terms energy: -747.791124 where: bonds (distance) C4'-P energy: -134.238 bonds (distance) P-C4' energy: -141.705 flat angles C4'-P-C4' energy: -168.799 flat angles P-C4'-P energy: -92.146 tors. eta vs tors. theta energy: -210.903 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: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -2394.069187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.069187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.366797 (E_RNA) where: Base-Base interactions energy: -1672.480 where: short stacking energy: -682.294 Base-Backbone interact. energy: -5.729 local terms energy: -720.157470 where: bonds (distance) C4'-P energy: -131.203 bonds (distance) P-C4' energy: -128.530 flat angles C4'-P-C4' energy: -158.225 flat angles P-C4'-P energy: -103.143 tors. eta vs tors. theta energy: -199.057 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -2280.605608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.605608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.637696 (E_RNA) where: Base-Base interactions energy: -1558.041 where: short stacking energy: -651.959 Base-Backbone interact. energy: -0.525 local terms energy: -726.072430 where: bonds (distance) C4'-P energy: -124.863 bonds (distance) P-C4' energy: -132.817 flat angles C4'-P-C4' energy: -164.997 flat angles P-C4'-P energy: -106.702 tors. eta vs tors. theta energy: -196.694 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: 6 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -2285.750107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.750107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.831791 (E_RNA) where: Base-Base interactions energy: -1584.352 where: short stacking energy: -640.035 Base-Backbone interact. energy: -2.289 local terms energy: -702.191287 where: bonds (distance) C4'-P energy: -125.710 bonds (distance) P-C4' energy: -122.612 flat angles C4'-P-C4' energy: -150.531 flat angles P-C4'-P energy: -110.430 tors. eta vs tors. theta energy: -192.908 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -2116.870535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.870535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.624343 (E_RNA) where: Base-Base interactions energy: -1480.466 where: short stacking energy: -609.908 Base-Backbone interact. energy: -0.396 local terms energy: -639.762125 where: bonds (distance) C4'-P energy: -128.031 bonds (distance) P-C4' energy: -125.048 flat angles C4'-P-C4' energy: -136.883 flat angles P-C4'-P energy: -81.357 tors. eta vs tors. theta energy: -168.443 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -2044.509258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.509258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.254210 (E_RNA) where: Base-Base interactions energy: -1439.747 where: short stacking energy: -563.105 Base-Backbone interact. energy: -2.445 local terms energy: -604.061807 where: bonds (distance) C4'-P energy: -102.765 bonds (distance) P-C4' energy: -127.203 flat angles C4'-P-C4' energy: -134.768 flat angles P-C4'-P energy: -86.890 tors. eta vs tors. theta energy: -152.435 Dist. restrs. and SS energy: 1.745 (S_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: 86 Temperature: 1.300000 Total energy: -1965.912649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.912649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.816325 (E_RNA) where: Base-Base interactions energy: -1376.982 where: short stacking energy: -546.328 Base-Backbone interact. energy: -0.739 local terms energy: -591.094869 where: bonds (distance) C4'-P energy: -106.069 bonds (distance) P-C4' energy: -135.908 flat angles C4'-P-C4' energy: -134.369 flat angles P-C4'-P energy: -83.483 tors. eta vs tors. theta energy: -131.266 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: 10, replica: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1882.320094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.320094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.041507 (E_RNA) where: Base-Base interactions energy: -1352.765 where: short stacking energy: -579.298 Base-Backbone interact. energy: 1.864 local terms energy: -546.139981 where: bonds (distance) C4'-P energy: -107.556 bonds (distance) P-C4' energy: -102.564 flat angles C4'-P-C4' energy: -123.306 flat angles P-C4'-P energy: -75.420 tors. eta vs tors. theta energy: -137.294 Dist. restrs. and SS energy: 14.721 (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: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2612.808664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.808664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.055650 (E_RNA) where: Base-Base interactions energy: -1833.145 where: short stacking energy: -763.492 Base-Backbone interact. energy: -5.642 local terms energy: -776.268611 where: bonds (distance) C4'-P energy: -147.663 bonds (distance) P-C4' energy: -140.959 flat angles C4'-P-C4' energy: -161.216 flat angles P-C4'-P energy: -105.975 tors. eta vs tors. theta energy: -220.456 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2564.876399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.876399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.254690 (E_RNA) where: Base-Base interactions energy: -1762.212 where: short stacking energy: -765.949 Base-Backbone interact. energy: 4.866 local terms energy: -809.909018 where: bonds (distance) C4'-P energy: -147.297 bonds (distance) P-C4' energy: -155.608 flat angles C4'-P-C4' energy: -167.808 flat angles P-C4'-P energy: -117.199 tors. eta vs tors. theta energy: -221.997 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2469.229066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2469.229066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.321064 (E_RNA) where: Base-Base interactions energy: -1717.225 where: short stacking energy: -694.073 Base-Backbone interact. energy: -3.276 local terms energy: -751.820234 where: bonds (distance) C4'-P energy: -130.326 bonds (distance) P-C4' energy: -154.895 flat angles C4'-P-C4' energy: -160.102 flat angles P-C4'-P energy: -108.737 tors. eta vs tors. theta energy: -197.761 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: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2413.387928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.387928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.443234 (E_RNA) where: Base-Base interactions energy: -1667.521 where: short stacking energy: -711.033 Base-Backbone interact. energy: -4.223 local terms energy: -744.699403 where: bonds (distance) C4'-P energy: -128.040 bonds (distance) P-C4' energy: -138.837 flat angles C4'-P-C4' energy: -165.007 flat angles P-C4'-P energy: -101.433 tors. eta vs tors. theta energy: -211.382 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: 7 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -2323.724644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.724644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.155072 (E_RNA) where: Base-Base interactions energy: -1599.383 where: short stacking energy: -674.881 Base-Backbone interact. energy: 0.057 local terms energy: -726.829327 where: bonds (distance) C4'-P energy: -128.605 bonds (distance) P-C4' energy: -143.336 flat angles C4'-P-C4' energy: -162.950 flat angles P-C4'-P energy: -101.256 tors. eta vs tors. theta energy: -190.681 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -2367.282331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.282331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.204753 (E_RNA) where: Base-Base interactions energy: -1621.067 where: short stacking energy: -688.141 Base-Backbone interact. energy: -4.000 local terms energy: -744.138090 where: bonds (distance) C4'-P energy: -138.164 bonds (distance) P-C4' energy: -142.980 flat angles C4'-P-C4' energy: -163.150 flat angles P-C4'-P energy: -108.212 tors. eta vs tors. theta energy: -191.632 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: 7, replica: 4 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -2150.300040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.300040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.264651 (E_RNA) where: Base-Base interactions energy: -1491.835 where: short stacking energy: -618.567 Base-Backbone interact. energy: -3.553 local terms energy: -658.876360 where: bonds (distance) C4'-P energy: -117.407 bonds (distance) P-C4' energy: -141.150 flat angles C4'-P-C4' energy: -144.724 flat angles P-C4'-P energy: -87.442 tors. eta vs tors. theta energy: -168.154 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: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -2058.220122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.220122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.809264 (E_RNA) where: Base-Base interactions energy: -1409.228 where: short stacking energy: -600.975 Base-Backbone interact. energy: -2.240 local terms energy: -649.341527 where: bonds (distance) C4'-P energy: -119.651 bonds (distance) P-C4' energy: -118.395 flat angles C4'-P-C4' energy: -138.825 flat angles P-C4'-P energy: -102.848 tors. eta vs tors. theta energy: -169.622 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1957.799751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.799751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.507568 (E_RNA) where: Base-Base interactions energy: -1379.135 where: short stacking energy: -565.337 Base-Backbone interact. energy: 4.344 local terms energy: -585.715881 where: bonds (distance) C4'-P energy: -99.082 bonds (distance) P-C4' energy: -122.047 flat angles C4'-P-C4' energy: -132.918 flat angles P-C4'-P energy: -82.635 tors. eta vs tors. theta energy: -149.033 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: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1869.091727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.091727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.249165 (E_RNA) where: Base-Base interactions energy: -1302.884 where: short stacking energy: -535.868 Base-Backbone interact. energy: 2.552 local terms energy: -574.916580 where: bonds (distance) C4'-P energy: -108.475 bonds (distance) P-C4' energy: -107.577 flat angles C4'-P-C4' energy: -125.859 flat angles P-C4'-P energy: -77.595 tors. eta vs tors. theta energy: -155.411 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: 1, replica: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -2641.248772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.248772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.851982 (E_RNA) where: Base-Base interactions energy: -1824.442 where: short stacking energy: -773.825 Base-Backbone interact. energy: -3.547 local terms energy: -814.863629 where: bonds (distance) C4'-P energy: -158.447 bonds (distance) P-C4' energy: -145.745 flat angles C4'-P-C4' energy: -174.331 flat angles P-C4'-P energy: -116.809 tors. eta vs tors. theta energy: -219.530 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2559.922805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.922805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.199737 (E_RNA) where: Base-Base interactions energy: -1771.243 where: short stacking energy: -756.426 Base-Backbone interact. energy: -2.719 local terms energy: -789.238085 where: bonds (distance) C4'-P energy: -150.072 bonds (distance) P-C4' energy: -144.857 flat angles C4'-P-C4' energy: -160.575 flat angles P-C4'-P energy: -113.234 tors. eta vs tors. theta energy: -220.500 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2376.908065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.908065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.949271 (E_RNA) where: Base-Base interactions energy: -1637.546 where: short stacking energy: -685.391 Base-Backbone interact. energy: -3.204 local terms energy: -739.199110 where: bonds (distance) C4'-P energy: -131.060 bonds (distance) P-C4' energy: -141.134 flat angles C4'-P-C4' energy: -168.433 flat angles P-C4'-P energy: -114.703 tors. eta vs tors. theta energy: -183.869 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -2399.778027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.778027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.200002 (E_RNA) where: Base-Base interactions energy: -1664.099 where: short stacking energy: -689.051 Base-Backbone interact. energy: -2.696 local terms energy: -740.404773 where: bonds (distance) C4'-P energy: -130.234 bonds (distance) P-C4' energy: -145.756 flat angles C4'-P-C4' energy: -158.681 flat angles P-C4'-P energy: -97.070 tors. eta vs tors. theta energy: -208.664 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -2365.131555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.131555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.923689 (E_RNA) where: Base-Base interactions energy: -1647.709 where: short stacking energy: -688.780 Base-Backbone interact. energy: -3.114 local terms energy: -717.100117 where: bonds (distance) C4'-P energy: -130.153 bonds (distance) P-C4' energy: -131.994 flat angles C4'-P-C4' energy: -157.072 flat angles P-C4'-P energy: -92.166 tors. eta vs tors. theta energy: -205.715 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: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -2201.539008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.539008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.907277 (E_RNA) where: Base-Base interactions energy: -1507.748 where: short stacking energy: -642.157 Base-Backbone interact. energy: -6.343 local terms energy: -689.815824 where: bonds (distance) C4'-P energy: -117.087 bonds (distance) P-C4' energy: -127.093 flat angles C4'-P-C4' energy: -146.324 flat angles P-C4'-P energy: -108.912 tors. eta vs tors. theta energy: -190.400 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -2143.506502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.506502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.180282 (E_RNA) where: Base-Base interactions energy: -1471.327 where: short stacking energy: -632.980 Base-Backbone interact. energy: 2.625 local terms energy: -677.477532 where: bonds (distance) C4'-P energy: -140.651 bonds (distance) P-C4' energy: -120.433 flat angles C4'-P-C4' energy: -146.581 flat angles P-C4'-P energy: -89.138 tors. eta vs tors. theta energy: -180.674 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -2022.585747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.585747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.354471 (E_RNA) where: Base-Base interactions energy: -1404.420 where: short stacking energy: -559.418 Base-Backbone interact. energy: -0.339 local terms energy: -621.594914 where: bonds (distance) C4'-P energy: -113.249 bonds (distance) P-C4' energy: -120.125 flat angles C4'-P-C4' energy: -138.312 flat angles P-C4'-P energy: -96.991 tors. eta vs tors. theta energy: -152.918 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: 10 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -2018.405218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.405218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.872918 (E_RNA) where: Base-Base interactions energy: -1419.371 where: short stacking energy: -563.565 Base-Backbone interact. energy: -0.160 local terms energy: -603.341564 where: bonds (distance) C4'-P energy: -98.619 bonds (distance) P-C4' energy: -132.076 flat angles C4'-P-C4' energy: -128.667 flat angles P-C4'-P energy: -90.741 tors. eta vs tors. theta energy: -153.239 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: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1941.140008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.140008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.532965 (E_RNA) where: Base-Base interactions energy: -1385.218 where: short stacking energy: -529.754 Base-Backbone interact. energy: 3.153 local terms energy: -560.468691 where: bonds (distance) C4'-P energy: -89.559 bonds (distance) P-C4' energy: -121.227 flat angles C4'-P-C4' energy: -128.492 flat angles P-C4'-P energy: -68.666 tors. eta vs tors. theta energy: -152.525 Dist. restrs. and SS energy: 1.393 (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: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2684.674182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.674182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.042221 (E_RNA) where: Base-Base interactions energy: -1851.940 where: short stacking energy: -777.777 Base-Backbone interact. energy: -4.814 local terms energy: -829.288655 where: bonds (distance) C4'-P energy: -148.423 bonds (distance) P-C4' energy: -160.105 flat angles C4'-P-C4' energy: -169.017 flat angles P-C4'-P energy: -123.999 tors. eta vs tors. theta energy: -227.745 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2524.080500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.080500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.060262 (E_RNA) where: Base-Base interactions energy: -1734.329 where: short stacking energy: -719.590 Base-Backbone interact. energy: -4.081 local terms energy: -788.650650 where: bonds (distance) C4'-P energy: -155.008 bonds (distance) P-C4' energy: -140.639 flat angles C4'-P-C4' energy: -168.055 flat angles P-C4'-P energy: -114.298 tors. eta vs tors. theta energy: -210.651 Dist. restrs. and SS energy: 2.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2390.172431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.172431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.768993 (E_RNA) where: Base-Base interactions energy: -1643.663 where: short stacking energy: -659.599 Base-Backbone interact. energy: -2.451 local terms energy: -746.654710 where: bonds (distance) C4'-P energy: -141.885 bonds (distance) P-C4' energy: -135.893 flat angles C4'-P-C4' energy: -163.651 flat angles P-C4'-P energy: -108.159 tors. eta vs tors. theta energy: -197.068 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -2434.680101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.680101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.617173 (E_RNA) where: Base-Base interactions energy: -1688.029 where: short stacking energy: -712.678 Base-Backbone interact. energy: 1.644 local terms energy: -754.231527 where: bonds (distance) C4'-P energy: -137.037 bonds (distance) P-C4' energy: -154.300 flat angles C4'-P-C4' energy: -153.860 flat angles P-C4'-P energy: -92.411 tors. eta vs tors. theta energy: -216.624 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: 5, replica: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -2271.268623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.268623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.784689 (E_RNA) where: Base-Base interactions energy: -1550.868 where: short stacking energy: -641.931 Base-Backbone interact. energy: -4.758 local terms energy: -719.159293 where: bonds (distance) C4'-P energy: -129.506 bonds (distance) P-C4' energy: -130.171 flat angles C4'-P-C4' energy: -168.144 flat angles P-C4'-P energy: -109.427 tors. eta vs tors. theta energy: -181.910 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -2181.221333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.221333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.968913 (E_RNA) where: Base-Base interactions energy: -1510.454 where: short stacking energy: -651.787 Base-Backbone interact. energy: -0.314 local terms energy: -672.200469 where: bonds (distance) C4'-P energy: -120.442 bonds (distance) P-C4' energy: -126.175 flat angles C4'-P-C4' energy: -154.093 flat angles P-C4'-P energy: -93.848 tors. eta vs tors. theta energy: -177.644 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -2159.696740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.696740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.799773 (E_RNA) where: Base-Base interactions energy: -1510.224 where: short stacking energy: -644.999 Base-Backbone interact. energy: -2.189 local terms energy: -649.387569 where: bonds (distance) C4'-P energy: -132.120 bonds (distance) P-C4' energy: -115.784 flat angles C4'-P-C4' energy: -145.219 flat angles P-C4'-P energy: -80.309 tors. eta vs tors. theta energy: -175.957 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -2061.827887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.827887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.832317 (E_RNA) where: Base-Base interactions energy: -1432.177 where: short stacking energy: -602.597 Base-Backbone interact. energy: -2.313 local terms energy: -629.342425 where: bonds (distance) C4'-P energy: -119.858 bonds (distance) P-C4' energy: -122.899 flat angles C4'-P-C4' energy: -150.884 flat angles P-C4'-P energy: -82.281 tors. eta vs tors. theta energy: -153.420 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -2016.918143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.918143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.096537 (E_RNA) where: Base-Base interactions energy: -1411.072 where: short stacking energy: -563.753 Base-Backbone interact. energy: -0.436 local terms energy: -609.587777 where: bonds (distance) C4'-P energy: -111.570 bonds (distance) P-C4' energy: -119.370 flat angles C4'-P-C4' energy: -146.274 flat angles P-C4'-P energy: -78.452 tors. eta vs tors. theta energy: -153.922 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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1908.831258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.831258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.636364 (E_RNA) where: Base-Base interactions energy: -1331.528 where: short stacking energy: -521.172 Base-Backbone interact. energy: 0.808 local terms energy: -580.916901 where: bonds (distance) C4'-P energy: -128.442 bonds (distance) P-C4' energy: -118.972 flat angles C4'-P-C4' energy: -125.824 flat angles P-C4'-P energy: -84.987 tors. eta vs tors. theta energy: -122.691 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2661.985799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.985799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.189653 (E_RNA) where: Base-Base interactions energy: -1861.453 where: short stacking energy: -779.778 Base-Backbone interact. energy: -1.451 local terms energy: -800.285362 where: bonds (distance) C4'-P energy: -142.254 bonds (distance) P-C4' energy: -151.951 flat angles C4'-P-C4' energy: -169.256 flat angles P-C4'-P energy: -113.041 tors. eta vs tors. theta energy: -223.784 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2539.743128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.743128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.333519 (E_RNA) where: Base-Base interactions energy: -1780.529 where: short stacking energy: -739.560 Base-Backbone interact. energy: -4.302 local terms energy: -757.501985 where: bonds (distance) C4'-P energy: -140.334 bonds (distance) P-C4' energy: -137.894 flat angles C4'-P-C4' energy: -165.840 flat angles P-C4'-P energy: -112.578 tors. eta vs tors. theta energy: -200.857 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2445.148417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.148417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.864597 (E_RNA) where: Base-Base interactions energy: -1669.337 where: short stacking energy: -728.380 Base-Backbone interact. energy: -3.060 local terms energy: -780.467310 where: bonds (distance) C4'-P energy: -149.414 bonds (distance) P-C4' energy: -145.101 flat angles C4'-P-C4' energy: -161.405 flat angles P-C4'-P energy: -106.711 tors. eta vs tors. theta energy: -217.837 Dist. restrs. and SS energy: 7.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -2400.392389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.392389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.867649 (E_RNA) where: Base-Base interactions energy: -1651.762 where: short stacking energy: -679.098 Base-Backbone interact. energy: -2.828 local terms energy: -749.277384 where: bonds (distance) C4'-P energy: -132.527 bonds (distance) P-C4' energy: -148.698 flat angles C4'-P-C4' energy: -155.936 flat angles P-C4'-P energy: -104.883 tors. eta vs tors. theta energy: -207.233 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: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -2310.150818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.150818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.673812 (E_RNA) where: Base-Base interactions energy: -1600.346 where: short stacking energy: -685.406 Base-Backbone interact. energy: 4.088 local terms energy: -717.416165 where: bonds (distance) C4'-P energy: -127.466 bonds (distance) P-C4' energy: -132.337 flat angles C4'-P-C4' energy: -159.265 flat angles P-C4'-P energy: -96.358 tors. eta vs tors. theta energy: -201.991 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: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -2209.048512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.048512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.778031 (E_RNA) where: Base-Base interactions energy: -1526.096 where: short stacking energy: -672.020 Base-Backbone interact. energy: -1.712 local terms energy: -682.969680 where: bonds (distance) C4'-P energy: -114.070 bonds (distance) P-C4' energy: -131.921 flat angles C4'-P-C4' energy: -151.086 flat angles P-C4'-P energy: -104.712 tors. eta vs tors. theta energy: -181.180 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -2148.517817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.517817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.625666 (E_RNA) where: Base-Base interactions energy: -1466.405 where: short stacking energy: -604.578 Base-Backbone interact. energy: -2.354 local terms energy: -682.866282 where: bonds (distance) C4'-P energy: -138.292 bonds (distance) P-C4' energy: -129.152 flat angles C4'-P-C4' energy: -150.390 flat angles P-C4'-P energy: -97.187 tors. eta vs tors. theta energy: -167.845 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: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -2040.667264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.667264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.597124 (E_RNA) where: Base-Base interactions energy: -1445.473 where: short stacking energy: -569.334 Base-Backbone interact. energy: 4.654 local terms energy: -601.778215 where: bonds (distance) C4'-P energy: -121.006 bonds (distance) P-C4' energy: -121.419 flat angles C4'-P-C4' energy: -127.936 flat angles P-C4'-P energy: -89.178 tors. eta vs tors. theta energy: -142.239 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1978.152754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.152754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.405790 (E_RNA) where: Base-Base interactions energy: -1403.441 where: short stacking energy: -561.622 Base-Backbone interact. energy: 2.644 local terms energy: -581.608609 where: bonds (distance) C4'-P energy: -106.811 bonds (distance) P-C4' energy: -100.575 flat angles C4'-P-C4' energy: -137.964 flat angles P-C4'-P energy: -94.311 tors. eta vs tors. theta energy: -141.948 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: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1886.998132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.998132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.051971 (E_RNA) where: Base-Base interactions energy: -1327.037 where: short stacking energy: -544.473 Base-Backbone interact. energy: 4.032 local terms energy: -570.046762 where: bonds (distance) C4'-P energy: -109.161 bonds (distance) P-C4' energy: -116.593 flat angles C4'-P-C4' energy: -140.303 flat angles P-C4'-P energy: -63.505 tors. eta vs tors. theta energy: -140.484 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: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2666.046240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.046240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.616663 (E_RNA) where: Base-Base interactions energy: -1837.821 where: short stacking energy: -783.813 Base-Backbone interact. energy: -5.056 local terms energy: -826.739814 where: bonds (distance) C4'-P energy: -152.207 bonds (distance) P-C4' energy: -159.275 flat angles C4'-P-C4' energy: -172.249 flat angles P-C4'-P energy: -115.622 tors. eta vs tors. theta energy: -227.387 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2550.027413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.027413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.654328 (E_RNA) where: Base-Base interactions energy: -1771.458 where: short stacking energy: -717.469 Base-Backbone interact. energy: -4.930 local terms energy: -775.266845 where: bonds (distance) C4'-P energy: -143.129 bonds (distance) P-C4' energy: -142.867 flat angles C4'-P-C4' energy: -171.940 flat angles P-C4'-P energy: -113.075 tors. eta vs tors. theta energy: -204.256 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2472.259439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.259439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.975660 (E_RNA) where: Base-Base interactions energy: -1727.514 where: short stacking energy: -723.557 Base-Backbone interact. energy: -2.924 local terms energy: -746.537811 where: bonds (distance) C4'-P energy: -148.157 bonds (distance) P-C4' energy: -142.214 flat angles C4'-P-C4' energy: -155.200 flat angles P-C4'-P energy: -95.305 tors. eta vs tors. theta energy: -205.663 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -2428.791981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.791981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.090012 (E_RNA) where: Base-Base interactions energy: -1672.302 where: short stacking energy: -709.813 Base-Backbone interact. energy: -5.572 local terms energy: -754.216240 where: bonds (distance) C4'-P energy: -131.457 bonds (distance) P-C4' energy: -138.470 flat angles C4'-P-C4' energy: -171.330 flat angles P-C4'-P energy: -108.035 tors. eta vs tors. theta energy: -204.924 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -2294.625349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.625349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.995941 (E_RNA) where: Base-Base interactions energy: -1593.757 where: short stacking energy: -657.566 Base-Backbone interact. energy: 2.972 local terms energy: -705.211006 where: bonds (distance) C4'-P energy: -127.478 bonds (distance) P-C4' energy: -134.094 flat angles C4'-P-C4' energy: -151.205 flat angles P-C4'-P energy: -105.596 tors. eta vs tors. theta energy: -186.839 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -2214.556962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.556962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.696832 (E_RNA) where: Base-Base interactions energy: -1542.396 where: short stacking energy: -659.443 Base-Backbone interact. energy: -2.655 local terms energy: -672.645422 where: bonds (distance) C4'-P energy: -137.029 bonds (distance) P-C4' energy: -112.042 flat angles C4'-P-C4' energy: -146.502 flat angles P-C4'-P energy: -95.787 tors. eta vs tors. theta energy: -181.286 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: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -2130.412014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.412014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.060406 (E_RNA) where: Base-Base interactions energy: -1472.483 where: short stacking energy: -607.286 Base-Backbone interact. energy: 3.621 local terms energy: -665.198414 where: bonds (distance) C4'-P energy: -125.517 bonds (distance) P-C4' energy: -130.890 flat angles C4'-P-C4' energy: -142.583 flat angles P-C4'-P energy: -103.090 tors. eta vs tors. theta energy: -163.117 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: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -2022.962365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.962365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.897997 (E_RNA) where: Base-Base interactions energy: -1404.437 where: short stacking energy: -579.772 Base-Backbone interact. energy: 6.786 local terms energy: -627.246946 where: bonds (distance) C4'-P energy: -121.465 bonds (distance) P-C4' energy: -122.717 flat angles C4'-P-C4' energy: -147.958 flat angles P-C4'-P energy: -81.503 tors. eta vs tors. theta energy: -153.604 Dist. restrs. and SS energy: 1.936 (S_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: 91 Temperature: 1.300000 Total energy: -1931.181343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.181343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.406876 (E_RNA) where: Base-Base interactions energy: -1358.163 where: short stacking energy: -583.335 Base-Backbone interact. energy: 4.212 local terms energy: -580.455241 where: bonds (distance) C4'-P energy: -106.587 bonds (distance) P-C4' energy: -119.713 flat angles C4'-P-C4' energy: -118.497 flat angles P-C4'-P energy: -82.207 tors. eta vs tors. theta energy: -153.451 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1866.221723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.221723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.621873 (E_RNA) where: Base-Base interactions energy: -1300.721 where: short stacking energy: -522.068 Base-Backbone interact. energy: 0.688 local terms energy: -572.589403 where: bonds (distance) C4'-P energy: -112.035 bonds (distance) P-C4' energy: -119.266 flat angles C4'-P-C4' energy: -125.316 flat angles P-C4'-P energy: -82.845 tors. eta vs tors. theta energy: -133.127 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2665.902771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.902771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.078874 (E_RNA) where: Base-Base interactions energy: -1834.429 where: short stacking energy: -763.655 Base-Backbone interact. energy: -6.685 local terms energy: -826.964312 where: bonds (distance) C4'-P energy: -156.507 bonds (distance) P-C4' energy: -154.905 flat angles C4'-P-C4' energy: -169.930 flat angles P-C4'-P energy: -128.038 tors. eta vs tors. theta energy: -217.584 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2525.293693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.293693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.131450 (E_RNA) where: Base-Base interactions energy: -1741.724 where: short stacking energy: -709.019 Base-Backbone interact. energy: -5.101 local terms energy: -780.306819 where: bonds (distance) C4'-P energy: -132.943 bonds (distance) P-C4' energy: -151.690 flat angles C4'-P-C4' energy: -169.344 flat angles P-C4'-P energy: -114.258 tors. eta vs tors. theta energy: -212.072 Dist. restrs. and SS energy: 1.838 (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: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2472.115182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.115182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.330785 (E_RNA) where: Base-Base interactions energy: -1710.814 where: short stacking energy: -735.017 Base-Backbone interact. energy: -5.205 local terms energy: -757.311068 where: bonds (distance) C4'-P energy: -139.299 bonds (distance) P-C4' energy: -133.458 flat angles C4'-P-C4' energy: -162.730 flat angles P-C4'-P energy: -104.593 tors. eta vs tors. theta energy: -217.230 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -2387.266406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.266406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.374787 (E_RNA) where: Base-Base interactions energy: -1643.995 where: short stacking energy: -678.385 Base-Backbone interact. energy: -6.583 local terms energy: -739.797207 where: bonds (distance) C4'-P energy: -139.471 bonds (distance) P-C4' energy: -141.707 flat angles C4'-P-C4' energy: -158.792 flat angles P-C4'-P energy: -102.029 tors. eta vs tors. theta energy: -197.800 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -2359.612476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.612476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.365995 (E_RNA) where: Base-Base interactions energy: -1654.880 where: short stacking energy: -697.644 Base-Backbone interact. energy: 1.232 local terms energy: -708.718260 where: bonds (distance) C4'-P energy: -135.845 bonds (distance) P-C4' energy: -145.985 flat angles C4'-P-C4' energy: -141.855 flat angles P-C4'-P energy: -87.179 tors. eta vs tors. theta energy: -197.854 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: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -2211.627207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.627207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.091519 (E_RNA) where: Base-Base interactions energy: -1533.391 where: short stacking energy: -642.615 Base-Backbone interact. energy: -1.086 local terms energy: -680.614506 where: bonds (distance) C4'-P energy: -128.381 bonds (distance) P-C4' energy: -122.775 flat angles C4'-P-C4' energy: -151.531 flat angles P-C4'-P energy: -92.108 tors. eta vs tors. theta energy: -185.819 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -2093.639134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.639134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.994418 (E_RNA) where: Base-Base interactions energy: -1461.712 where: short stacking energy: -606.895 Base-Backbone interact. energy: -0.575 local terms energy: -632.706699 where: bonds (distance) C4'-P energy: -128.689 bonds (distance) P-C4' energy: -131.000 flat angles C4'-P-C4' energy: -132.900 flat angles P-C4'-P energy: -73.731 tors. eta vs tors. theta energy: -166.387 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -2000.145914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.145914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.416663 (E_RNA) where: Base-Base interactions energy: -1397.740 where: short stacking energy: -565.495 Base-Backbone interact. energy: -3.040 local terms energy: -603.636491 where: bonds (distance) C4'-P energy: -128.776 bonds (distance) P-C4' energy: -108.358 flat angles C4'-P-C4' energy: -121.813 flat angles P-C4'-P energy: -104.930 tors. eta vs tors. theta energy: -139.760 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1949.660912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.660912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.944159 (E_RNA) where: Base-Base interactions energy: -1350.614 where: short stacking energy: -548.252 Base-Backbone interact. energy: -3.057 local terms energy: -599.273364 where: bonds (distance) C4'-P energy: -118.185 bonds (distance) P-C4' energy: -110.984 flat angles C4'-P-C4' energy: -133.187 flat angles P-C4'-P energy: -92.889 tors. eta vs tors. theta energy: -144.029 Dist. restrs. and SS energy: 3.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1884.601624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.601624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.574665 (E_RNA) where: Base-Base interactions energy: -1297.871 where: short stacking energy: -512.369 Base-Backbone interact. energy: -3.410 local terms energy: -588.294189 where: bonds (distance) C4'-P energy: -125.358 bonds (distance) P-C4' energy: -129.988 flat angles C4'-P-C4' energy: -124.366 flat angles P-C4'-P energy: -77.587 tors. eta vs tors. theta energy: -130.996 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2650.203727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.203727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2652.115727 (E_RNA) where: Base-Base interactions energy: -1820.471 where: short stacking energy: -749.173 Base-Backbone interact. energy: -0.983 local terms energy: -830.661601 where: bonds (distance) C4'-P energy: -146.576 bonds (distance) P-C4' energy: -160.267 flat angles C4'-P-C4' energy: -181.095 flat angles P-C4'-P energy: -117.908 tors. eta vs tors. theta energy: -224.814 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2537.991963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.991963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.109524 (E_RNA) where: Base-Base interactions energy: -1768.157 where: short stacking energy: -723.584 Base-Backbone interact. energy: 0.540 local terms energy: -772.493314 where: bonds (distance) C4'-P energy: -144.337 bonds (distance) P-C4' energy: -145.111 flat angles C4'-P-C4' energy: -169.676 flat angles P-C4'-P energy: -104.331 tors. eta vs tors. theta energy: -209.038 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: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2472.160799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.160799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.479235 (E_RNA) where: Base-Base interactions energy: -1722.946 where: short stacking energy: -729.684 Base-Backbone interact. energy: -4.452 local terms energy: -748.081505 where: bonds (distance) C4'-P energy: -137.003 bonds (distance) P-C4' energy: -125.786 flat angles C4'-P-C4' energy: -163.188 flat angles P-C4'-P energy: -100.126 tors. eta vs tors. theta energy: -221.978 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: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -2405.315009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.315009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.797916 (E_RNA) where: Base-Base interactions energy: -1666.820 where: short stacking energy: -678.156 Base-Backbone interact. energy: -2.011 local terms energy: -738.967340 where: bonds (distance) C4'-P energy: -130.238 bonds (distance) P-C4' energy: -150.235 flat angles C4'-P-C4' energy: -150.018 flat angles P-C4'-P energy: -100.002 tors. eta vs tors. theta energy: -208.474 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: 5, replica: 6 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -2346.780387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.780387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2349.003792 (E_RNA) where: Base-Base interactions energy: -1663.529 where: short stacking energy: -705.716 Base-Backbone interact. energy: -1.785 local terms energy: -683.689598 where: bonds (distance) C4'-P energy: -129.827 bonds (distance) P-C4' energy: -138.741 flat angles C4'-P-C4' energy: -144.654 flat angles P-C4'-P energy: -77.279 tors. eta vs tors. theta energy: -193.188 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -2176.212329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.212329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.045608 (E_RNA) where: Base-Base interactions energy: -1525.349 where: short stacking energy: -646.492 Base-Backbone interact. energy: -1.050 local terms energy: -652.646638 where: bonds (distance) C4'-P energy: -121.437 bonds (distance) P-C4' energy: -118.679 flat angles C4'-P-C4' energy: -154.961 flat angles P-C4'-P energy: -100.347 tors. eta vs tors. theta energy: -157.223 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: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -2110.863514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.863514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.861973 (E_RNA) where: Base-Base interactions energy: -1484.336 where: short stacking energy: -623.005 Base-Backbone interact. energy: 0.886 local terms energy: -630.412516 where: bonds (distance) C4'-P energy: -105.000 bonds (distance) P-C4' energy: -119.813 flat angles C4'-P-C4' energy: -141.162 flat angles P-C4'-P energy: -95.895 tors. eta vs tors. theta energy: -168.543 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -2011.924122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.924122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.690621 (E_RNA) where: Base-Base interactions energy: -1387.723 where: short stacking energy: -558.899 Base-Backbone interact. energy: 7.197 local terms energy: -635.164241 where: bonds (distance) C4'-P energy: -129.391 bonds (distance) P-C4' energy: -119.656 flat angles C4'-P-C4' energy: -137.982 flat angles P-C4'-P energy: -102.722 tors. eta vs tors. theta energy: -145.412 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: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1987.159779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.159779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.496416 (E_RNA) where: Base-Base interactions energy: -1381.733 where: short stacking energy: -564.720 Base-Backbone interact. energy: 1.682 local terms energy: -610.446201 where: bonds (distance) C4'-P energy: -119.622 bonds (distance) P-C4' energy: -132.802 flat angles C4'-P-C4' energy: -129.976 flat angles P-C4'-P energy: -82.013 tors. eta vs tors. theta energy: -146.034 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: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1899.302467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.302467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.661380 (E_RNA) where: Base-Base interactions energy: -1325.566 where: short stacking energy: -529.966 Base-Backbone interact. energy: -1.947 local terms energy: -576.148474 where: bonds (distance) C4'-P energy: -104.410 bonds (distance) P-C4' energy: -125.905 flat angles C4'-P-C4' energy: -121.428 flat angles P-C4'-P energy: -84.245 tors. eta vs tors. theta energy: -140.160 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2638.968489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.968489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.902360 (E_RNA) where: Base-Base interactions energy: -1828.884 where: short stacking energy: -765.411 Base-Backbone interact. energy: -1.532 local terms energy: -810.486168 where: bonds (distance) C4'-P energy: -158.715 bonds (distance) P-C4' energy: -161.308 flat angles C4'-P-C4' energy: -168.843 flat angles P-C4'-P energy: -101.990 tors. eta vs tors. theta energy: -219.630 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2549.693030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.693030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.312000 (E_RNA) where: Base-Base interactions energy: -1787.889 where: short stacking energy: -743.889 Base-Backbone interact. energy: -4.026 local terms energy: -759.396919 where: bonds (distance) C4'-P energy: -142.208 bonds (distance) P-C4' energy: -147.937 flat angles C4'-P-C4' energy: -153.236 flat angles P-C4'-P energy: -101.991 tors. eta vs tors. theta energy: -214.025 Dist. restrs. and SS energy: 1.619 (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: 8 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2487.669486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.669486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.793279 (E_RNA) where: Base-Base interactions energy: -1735.672 where: short stacking energy: -690.292 Base-Backbone interact. energy: -5.024 local terms energy: -749.097183 where: bonds (distance) C4'-P energy: -114.630 bonds (distance) P-C4' energy: -152.030 flat angles C4'-P-C4' energy: -163.011 flat angles P-C4'-P energy: -117.706 tors. eta vs tors. theta energy: -201.720 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -2433.032178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.032178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.168405 (E_RNA) where: Base-Base interactions energy: -1705.089 where: short stacking energy: -689.913 Base-Backbone interact. energy: -3.744 local terms energy: -726.335255 where: bonds (distance) C4'-P energy: -141.136 bonds (distance) P-C4' energy: -135.543 flat angles C4'-P-C4' energy: -154.111 flat angles P-C4'-P energy: -101.998 tors. eta vs tors. theta energy: -193.548 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -2322.684555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.684555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.095645 (E_RNA) where: Base-Base interactions energy: -1614.097 where: short stacking energy: -676.005 Base-Backbone interact. energy: -0.770 local terms energy: -711.229610 where: bonds (distance) C4'-P energy: -132.192 bonds (distance) P-C4' energy: -154.090 flat angles C4'-P-C4' energy: -149.350 flat angles P-C4'-P energy: -99.132 tors. eta vs tors. theta energy: -176.465 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: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -2156.776906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2156.776906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.145813 (E_RNA) where: Base-Base interactions energy: -1498.308 where: short stacking energy: -624.843 Base-Backbone interact. energy: -1.187 local terms energy: -660.651467 where: bonds (distance) C4'-P energy: -117.684 bonds (distance) P-C4' energy: -122.021 flat angles C4'-P-C4' energy: -152.325 flat angles P-C4'-P energy: -96.044 tors. eta vs tors. theta energy: -172.577 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: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -2100.969697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.969697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.894291 (E_RNA) where: Base-Base interactions energy: -1438.028 where: short stacking energy: -586.571 Base-Backbone interact. energy: -1.934 local terms energy: -662.932558 where: bonds (distance) C4'-P energy: -116.787 bonds (distance) P-C4' energy: -135.738 flat angles C4'-P-C4' energy: -151.542 flat angles P-C4'-P energy: -108.359 tors. eta vs tors. theta energy: -150.506 Dist. restrs. and SS energy: 1.925 (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: 94 Temperature: 1.250000 Total energy: -2046.347044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.347044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.964253 (E_RNA) where: Base-Base interactions energy: -1439.997 where: short stacking energy: -608.234 Base-Backbone interact. energy: -2.310 local terms energy: -606.656902 where: bonds (distance) C4'-P energy: -109.841 bonds (distance) P-C4' energy: -129.102 flat angles C4'-P-C4' energy: -136.030 flat angles P-C4'-P energy: -77.613 tors. eta vs tors. theta energy: -154.071 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: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1981.652074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.652074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.861915 (E_RNA) where: Base-Base interactions energy: -1389.997 where: short stacking energy: -569.035 Base-Backbone interact. energy: 1.660 local terms energy: -600.524813 where: bonds (distance) C4'-P energy: -110.887 bonds (distance) P-C4' energy: -127.564 flat angles C4'-P-C4' energy: -128.303 flat angles P-C4'-P energy: -83.799 tors. eta vs tors. theta energy: -149.972 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: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1869.272225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.272225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.671620 (E_RNA) where: Base-Base interactions energy: -1330.507 where: short stacking energy: -538.943 Base-Backbone interact. energy: -2.289 local terms energy: -540.875631 where: bonds (distance) C4'-P energy: -102.746 bonds (distance) P-C4' energy: -110.776 flat angles C4'-P-C4' energy: -126.812 flat angles P-C4'-P energy: -82.729 tors. eta vs tors. theta energy: -117.813 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: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2648.974106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.974106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.383894 (E_RNA) where: Base-Base interactions energy: -1832.037 where: short stacking energy: -773.624 Base-Backbone interact. energy: -1.043 local terms energy: -817.303656 where: bonds (distance) C4'-P energy: -152.427 bonds (distance) P-C4' energy: -148.275 flat angles C4'-P-C4' energy: -175.590 flat angles P-C4'-P energy: -121.473 tors. eta vs tors. theta energy: -219.539 Dist. restrs. and SS energy: 1.410 (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: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2574.224714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.224714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.700908 (E_RNA) where: Base-Base interactions energy: -1793.467 where: short stacking energy: -772.218 Base-Backbone interact. energy: 1.090 local terms energy: -783.324218 where: bonds (distance) C4'-P energy: -144.933 bonds (distance) P-C4' energy: -150.123 flat angles C4'-P-C4' energy: -167.768 flat angles P-C4'-P energy: -109.702 tors. eta vs tors. theta energy: -210.799 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2424.672109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.672109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.512795 (E_RNA) where: Base-Base interactions energy: -1680.969 where: short stacking energy: -699.533 Base-Backbone interact. energy: -1.689 local terms energy: -743.854761 where: bonds (distance) C4'-P energy: -144.798 bonds (distance) P-C4' energy: -144.062 flat angles C4'-P-C4' energy: -153.816 flat angles P-C4'-P energy: -102.501 tors. eta vs tors. theta energy: -198.678 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -2477.496237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.496237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.471720 (E_RNA) where: Base-Base interactions energy: -1701.433 where: short stacking energy: -715.531 Base-Backbone interact. energy: -2.729 local terms energy: -775.309781 where: bonds (distance) C4'-P energy: -146.456 bonds (distance) P-C4' energy: -141.448 flat angles C4'-P-C4' energy: -164.125 flat angles P-C4'-P energy: -115.508 tors. eta vs tors. theta energy: -207.772 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: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -2358.216235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.216235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.347406 (E_RNA) where: Base-Base interactions energy: -1640.161 where: short stacking energy: -712.512 Base-Backbone interact. energy: -2.856 local terms energy: -718.329766 where: bonds (distance) C4'-P energy: -122.063 bonds (distance) P-C4' energy: -133.585 flat angles C4'-P-C4' energy: -154.394 flat angles P-C4'-P energy: -96.851 tors. eta vs tors. theta energy: -211.438 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -2247.502732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.502732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.871022 (E_RNA) where: Base-Base interactions energy: -1554.176 where: short stacking energy: -638.076 Base-Backbone interact. energy: -2.672 local terms energy: -692.022904 where: bonds (distance) C4'-P energy: -119.627 bonds (distance) P-C4' energy: -152.323 flat angles C4'-P-C4' energy: -148.404 flat angles P-C4'-P energy: -94.805 tors. eta vs tors. theta energy: -176.863 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -2102.411588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.411588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.117644 (E_RNA) where: Base-Base interactions energy: -1462.239 where: short stacking energy: -609.388 Base-Backbone interact. energy: 0.936 local terms energy: -644.814415 where: bonds (distance) C4'-P energy: -111.650 bonds (distance) P-C4' energy: -124.546 flat angles C4'-P-C4' energy: -146.482 flat angles P-C4'-P energy: -93.912 tors. eta vs tors. theta energy: -168.224 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -2043.843427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.843427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.155713 (E_RNA) where: Base-Base interactions energy: -1399.640 where: short stacking energy: -584.749 Base-Backbone interact. energy: -2.055 local terms energy: -645.460937 where: bonds (distance) C4'-P energy: -130.560 bonds (distance) P-C4' energy: -135.033 flat angles C4'-P-C4' energy: -142.035 flat angles P-C4'-P energy: -84.178 tors. eta vs tors. theta energy: -153.654 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1975.519352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.519352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.835024 (E_RNA) where: Base-Base interactions energy: -1352.556 where: short stacking energy: -555.580 Base-Backbone interact. energy: 7.040 local terms energy: -634.319194 where: bonds (distance) C4'-P energy: -122.621 bonds (distance) P-C4' energy: -134.045 flat angles C4'-P-C4' energy: -146.106 flat angles P-C4'-P energy: -84.667 tors. eta vs tors. theta energy: -146.879 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: 10, replica: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1859.157694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.157694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.514469 (E_RNA) where: Base-Base interactions energy: -1310.968 where: short stacking energy: -522.865 Base-Backbone interact. energy: -1.193 local terms energy: -551.354169 where: bonds (distance) C4'-P energy: -121.309 bonds (distance) P-C4' energy: -125.327 flat angles C4'-P-C4' energy: -109.484 flat angles P-C4'-P energy: -70.217 tors. eta vs tors. theta energy: -125.018 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2641.064608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.064608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.884511 (E_RNA) where: Base-Base interactions energy: -1832.950 where: short stacking energy: -780.438 Base-Backbone interact. energy: -3.166 local terms energy: -807.767907 where: bonds (distance) C4'-P energy: -151.551 bonds (distance) P-C4' energy: -147.238 flat angles C4'-P-C4' energy: -169.538 flat angles P-C4'-P energy: -116.185 tors. eta vs tors. theta energy: -223.255 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2556.655910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.655910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.203586 (E_RNA) where: Base-Base interactions energy: -1782.941 where: short stacking energy: -763.730 Base-Backbone interact. energy: -1.085 local terms energy: -774.177817 where: bonds (distance) C4'-P energy: -147.168 bonds (distance) P-C4' energy: -147.384 flat angles C4'-P-C4' energy: -170.430 flat angles P-C4'-P energy: -104.146 tors. eta vs tors. theta energy: -205.049 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2491.292585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.292585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.880616 (E_RNA) where: Base-Base interactions energy: -1728.369 where: short stacking energy: -721.526 Base-Backbone interact. energy: -2.310 local terms energy: -762.201623 where: bonds (distance) C4'-P energy: -138.733 bonds (distance) P-C4' energy: -128.031 flat angles C4'-P-C4' energy: -173.342 flat angles P-C4'-P energy: -119.502 tors. eta vs tors. theta energy: -202.593 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: 4, replica: 3 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -2387.547955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.547955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.292611 (E_RNA) where: Base-Base interactions energy: -1647.085 where: short stacking energy: -688.191 Base-Backbone interact. energy: -2.818 local terms energy: -739.390291 where: bonds (distance) C4'-P energy: -130.048 bonds (distance) P-C4' energy: -134.865 flat angles C4'-P-C4' energy: -169.227 flat angles P-C4'-P energy: -105.850 tors. eta vs tors. theta energy: -199.401 Dist. restrs. and SS energy: 1.745 (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: 96 Temperature: 1.100000 Total energy: -2353.053587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.053587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.364182 (E_RNA) where: Base-Base interactions energy: -1653.828 where: short stacking energy: -692.870 Base-Backbone interact. energy: 2.781 local terms energy: -704.316844 where: bonds (distance) C4'-P energy: -123.438 bonds (distance) P-C4' energy: -151.152 flat angles C4'-P-C4' energy: -149.839 flat angles P-C4'-P energy: -84.987 tors. eta vs tors. theta energy: -194.901 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -2223.080502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.080502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.165463 (E_RNA) where: Base-Base interactions energy: -1564.969 where: short stacking energy: -661.193 Base-Backbone interact. energy: -0.622 local terms energy: -659.574526 where: bonds (distance) C4'-P energy: -121.180 bonds (distance) P-C4' energy: -129.262 flat angles C4'-P-C4' energy: -135.135 flat angles P-C4'-P energy: -83.998 tors. eta vs tors. theta energy: -189.999 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: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -2110.320381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.320381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.194018 (E_RNA) where: Base-Base interactions energy: -1465.408 where: short stacking energy: -578.907 Base-Backbone interact. energy: -4.710 local terms energy: -643.076246 where: bonds (distance) C4'-P energy: -120.892 bonds (distance) P-C4' energy: -123.469 flat angles C4'-P-C4' energy: -152.199 flat angles P-C4'-P energy: -99.401 tors. eta vs tors. theta energy: -147.115 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -2031.520194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.520194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.202444 (E_RNA) where: Base-Base interactions energy: -1425.708 where: short stacking energy: -580.156 Base-Backbone interact. energy: -2.202 local terms energy: -607.292399 where: bonds (distance) C4'-P energy: -116.292 bonds (distance) P-C4' energy: -124.096 flat angles C4'-P-C4' energy: -125.840 flat angles P-C4'-P energy: -88.995 tors. eta vs tors. theta energy: -152.070 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: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1946.284272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.284272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.718981 (E_RNA) where: Base-Base interactions energy: -1384.210 where: short stacking energy: -570.624 Base-Backbone interact. energy: -0.486 local terms energy: -565.022515 where: bonds (distance) C4'-P energy: -99.841 bonds (distance) P-C4' energy: -97.121 flat angles C4'-P-C4' energy: -142.145 flat angles P-C4'-P energy: -72.663 tors. eta vs tors. theta energy: -153.252 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: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1893.496378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.496378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.998904 (E_RNA) where: Base-Base interactions energy: -1319.950 where: short stacking energy: -532.215 Base-Backbone interact. energy: 2.189 local terms energy: -583.237925 where: bonds (distance) C4'-P energy: -121.711 bonds (distance) P-C4' energy: -124.647 flat angles C4'-P-C4' energy: -127.367 flat angles P-C4'-P energy: -83.117 tors. eta vs tors. theta energy: -126.396 Dist. restrs. and SS energy: 7.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2672.050818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.050818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.549397 (E_RNA) where: Base-Base interactions energy: -1861.322 where: short stacking energy: -789.159 Base-Backbone interact. energy: 4.320 local terms energy: -817.547555 where: bonds (distance) C4'-P energy: -156.874 bonds (distance) P-C4' energy: -150.015 flat angles C4'-P-C4' energy: -163.759 flat angles P-C4'-P energy: -109.011 tors. eta vs tors. theta energy: -237.889 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: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2522.451268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.451268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.282205 (E_RNA) where: Base-Base interactions energy: -1754.741 where: short stacking energy: -778.166 Base-Backbone interact. energy: -0.749 local terms energy: -768.791708 where: bonds (distance) C4'-P energy: -125.318 bonds (distance) P-C4' energy: -135.811 flat angles C4'-P-C4' energy: -174.891 flat angles P-C4'-P energy: -119.991 tors. eta vs tors. theta energy: -212.781 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2476.111186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.111186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.192528 (E_RNA) where: Base-Base interactions energy: -1733.259 where: short stacking energy: -733.381 Base-Backbone interact. energy: -1.895 local terms energy: -744.038635 where: bonds (distance) C4'-P energy: -142.479 bonds (distance) P-C4' energy: -125.801 flat angles C4'-P-C4' energy: -156.064 flat angles P-C4'-P energy: -107.190 tors. eta vs tors. theta energy: -212.504 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: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2440.577823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.577823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.166220 (E_RNA) where: Base-Base interactions energy: -1705.389 where: short stacking energy: -734.926 Base-Backbone interact. energy: -2.623 local terms energy: -734.154252 where: bonds (distance) C4'-P energy: -132.174 bonds (distance) P-C4' energy: -137.609 flat angles C4'-P-C4' energy: -163.137 flat angles P-C4'-P energy: -105.450 tors. eta vs tors. theta energy: -195.785 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: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -2308.331706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.331706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.229722 (E_RNA) where: Base-Base interactions energy: -1583.679 where: short stacking energy: -667.758 Base-Backbone interact. energy: -3.850 local terms energy: -723.701230 where: bonds (distance) C4'-P energy: -134.228 bonds (distance) P-C4' energy: -148.785 flat angles C4'-P-C4' energy: -151.498 flat angles P-C4'-P energy: -102.535 tors. eta vs tors. theta energy: -186.655 Dist. restrs. and SS energy: 2.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -2196.102881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.102881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.277061 (E_RNA) where: Base-Base interactions energy: -1529.407 where: short stacking energy: -635.565 Base-Backbone interact. energy: -0.886 local terms energy: -669.984015 where: bonds (distance) C4'-P energy: -134.498 bonds (distance) P-C4' energy: -109.737 flat angles C4'-P-C4' energy: -155.725 flat angles P-C4'-P energy: -97.923 tors. eta vs tors. theta energy: -172.101 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: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -2167.567315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.567315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.151729 (E_RNA) where: Base-Base interactions energy: -1477.932 where: short stacking energy: -634.326 Base-Backbone interact. energy: -2.031 local terms energy: -690.189417 where: bonds (distance) C4'-P energy: -123.868 bonds (distance) P-C4' energy: -144.993 flat angles C4'-P-C4' energy: -152.676 flat angles P-C4'-P energy: -94.712 tors. eta vs tors. theta energy: -173.940 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -2024.350909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.350909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.567232 (E_RNA) where: Base-Base interactions energy: -1416.525 where: short stacking energy: -588.282 Base-Backbone interact. energy: -4.737 local terms energy: -605.305129 where: bonds (distance) C4'-P energy: -127.820 bonds (distance) P-C4' energy: -111.269 flat angles C4'-P-C4' energy: -125.333 flat angles P-C4'-P energy: -94.399 tors. eta vs tors. theta energy: -146.484 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1942.644765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.644765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.095766 (E_RNA) where: Base-Base interactions energy: -1336.049 where: short stacking energy: -521.738 Base-Backbone interact. energy: -1.837 local terms energy: -610.209978 where: bonds (distance) C4'-P energy: -130.683 bonds (distance) P-C4' energy: -122.252 flat angles C4'-P-C4' energy: -121.412 flat angles P-C4'-P energy: -91.825 tors. eta vs tors. theta energy: -144.039 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: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1940.994918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.994918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.773955 (E_RNA) where: Base-Base interactions energy: -1352.346 where: short stacking energy: -541.990 Base-Backbone interact. energy: -1.213 local terms energy: -592.215163 where: bonds (distance) C4'-P energy: -121.318 bonds (distance) P-C4' energy: -103.767 flat angles C4'-P-C4' energy: -134.886 flat angles P-C4'-P energy: -89.178 tors. eta vs tors. theta energy: -143.066 Dist. restrs. and SS energy: 4.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2683.367940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.367940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.955545 (E_RNA) where: Base-Base interactions energy: -1855.189 where: short stacking energy: -810.104 Base-Backbone interact. energy: -3.183 local terms energy: -827.583249 where: bonds (distance) C4'-P energy: -142.601 bonds (distance) P-C4' energy: -151.289 flat angles C4'-P-C4' energy: -177.105 flat angles P-C4'-P energy: -123.215 tors. eta vs tors. theta energy: -233.374 Dist. restrs. and SS energy: 2.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2502.798641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.798641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.314453 (E_RNA) where: Base-Base interactions energy: -1734.399 where: short stacking energy: -715.616 Base-Backbone interact. energy: 0.099 local terms energy: -770.014614 where: bonds (distance) C4'-P energy: -132.255 bonds (distance) P-C4' energy: -166.265 flat angles C4'-P-C4' energy: -166.853 flat angles P-C4'-P energy: -105.653 tors. eta vs tors. theta energy: -198.989 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: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2421.361806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.361806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.545026 (E_RNA) where: Base-Base interactions energy: -1668.966 where: short stacking energy: -690.850 Base-Backbone interact. energy: -3.766 local terms energy: -751.812349 where: bonds (distance) C4'-P energy: -131.330 bonds (distance) P-C4' energy: -148.794 flat angles C4'-P-C4' energy: -174.649 flat angles P-C4'-P energy: -107.735 tors. eta vs tors. theta energy: -189.303 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -2378.323320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.323320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.945526 (E_RNA) where: Base-Base interactions energy: -1668.030 where: short stacking energy: -689.826 Base-Backbone interact. energy: 0.893 local terms energy: -713.808433 where: bonds (distance) C4'-P energy: -140.986 bonds (distance) P-C4' energy: -118.705 flat angles C4'-P-C4' energy: -157.829 flat angles P-C4'-P energy: -101.041 tors. eta vs tors. theta energy: -195.247 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: 5, replica: 6 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -2332.835129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.835129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.536027 (E_RNA) where: Base-Base interactions energy: -1633.527 where: short stacking energy: -675.704 Base-Backbone interact. energy: -0.444 local terms energy: -700.565622 where: bonds (distance) C4'-P energy: -121.672 bonds (distance) P-C4' energy: -152.443 flat angles C4'-P-C4' energy: -144.165 flat angles P-C4'-P energy: -98.165 tors. eta vs tors. theta energy: -184.121 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -2221.736513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.736513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.219289 (E_RNA) where: Base-Base interactions energy: -1518.735 where: short stacking energy: -643.671 Base-Backbone interact. energy: 4.144 local terms energy: -709.627539 where: bonds (distance) C4'-P energy: -137.356 bonds (distance) P-C4' energy: -131.727 flat angles C4'-P-C4' energy: -162.119 flat angles P-C4'-P energy: -99.837 tors. eta vs tors. theta energy: -178.589 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: 7, replica: 7 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -2070.542153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.542153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.311066 (E_RNA) where: Base-Base interactions energy: -1424.665 where: short stacking energy: -580.859 Base-Backbone interact. energy: -3.815 local terms energy: -645.831326 where: bonds (distance) C4'-P energy: -120.319 bonds (distance) P-C4' energy: -137.309 flat angles C4'-P-C4' energy: -138.552 flat angles P-C4'-P energy: -83.889 tors. eta vs tors. theta energy: -165.762 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: 98 Temperature: 1.250000 Total energy: -2060.890404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.890404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.907471 (E_RNA) where: Base-Base interactions energy: -1437.758 where: short stacking energy: -623.538 Base-Backbone interact. energy: 0.171 local terms energy: -626.320173 where: bonds (distance) C4'-P energy: -113.087 bonds (distance) P-C4' energy: -115.706 flat angles C4'-P-C4' energy: -147.032 flat angles P-C4'-P energy: -79.426 tors. eta vs tors. theta energy: -171.069 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: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1974.785234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.785234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.200513 (E_RNA) where: Base-Base interactions energy: -1401.291 where: short stacking energy: -567.907 Base-Backbone interact. energy: -3.157 local terms energy: -576.752173 where: bonds (distance) C4'-P energy: -105.616 bonds (distance) P-C4' energy: -101.551 flat angles C4'-P-C4' energy: -120.115 flat angles P-C4'-P energy: -85.216 tors. eta vs tors. theta energy: -164.254 Dist. restrs. and SS energy: 6.415 (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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1873.847719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.847719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.618836 (E_RNA) where: Base-Base interactions energy: -1314.987 where: short stacking energy: -561.940 Base-Backbone interact. energy: 4.323 local terms energy: -567.954847 where: bonds (distance) C4'-P energy: -104.036 bonds (distance) P-C4' energy: -122.954 flat angles C4'-P-C4' energy: -118.826 flat angles P-C4'-P energy: -79.460 tors. eta vs tors. theta energy: -142.679 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: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2655.482573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.482573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.983140 (E_RNA) where: Base-Base interactions energy: -1851.965 where: short stacking energy: -771.028 Base-Backbone interact. energy: -2.720 local terms energy: -803.298359 where: bonds (distance) C4'-P energy: -140.667 bonds (distance) P-C4' energy: -153.145 flat angles C4'-P-C4' energy: -170.389 flat angles P-C4'-P energy: -111.160 tors. eta vs tors. theta energy: -227.937 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2526.600282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.600282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.404931 (E_RNA) where: Base-Base interactions energy: -1746.532 where: short stacking energy: -723.836 Base-Backbone interact. energy: -4.716 local terms energy: -776.157228 where: bonds (distance) C4'-P energy: -143.416 bonds (distance) P-C4' energy: -144.690 flat angles C4'-P-C4' energy: -163.009 flat angles P-C4'-P energy: -119.065 tors. eta vs tors. theta energy: -205.977 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2440.869853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.869853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.742658 (E_RNA) where: Base-Base interactions energy: -1669.510 where: short stacking energy: -736.728 Base-Backbone interact. energy: -5.209 local terms energy: -768.024330 where: bonds (distance) C4'-P energy: -137.853 bonds (distance) P-C4' energy: -134.649 flat angles C4'-P-C4' energy: -174.270 flat angles P-C4'-P energy: -114.231 tors. eta vs tors. theta energy: -207.021 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: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -2344.932039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.932039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.307021 (E_RNA) where: Base-Base interactions energy: -1633.303 where: short stacking energy: -685.074 Base-Backbone interact. energy: -1.096 local terms energy: -712.907927 where: bonds (distance) C4'-P energy: -121.770 bonds (distance) P-C4' energy: -136.197 flat angles C4'-P-C4' energy: -150.583 flat angles P-C4'-P energy: -109.980 tors. eta vs tors. theta energy: -194.377 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: 5, replica: 3 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -2371.781831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.781831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.697861 (E_RNA) where: Base-Base interactions energy: -1667.236 where: short stacking energy: -711.688 Base-Backbone interact. energy: 0.178 local terms energy: -706.639391 where: bonds (distance) C4'-P energy: -122.906 bonds (distance) P-C4' energy: -125.475 flat angles C4'-P-C4' energy: -159.050 flat angles P-C4'-P energy: -92.093 tors. eta vs tors. theta energy: -207.116 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -2205.950840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.950840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.329236 (E_RNA) where: Base-Base interactions energy: -1538.097 where: short stacking energy: -628.313 Base-Backbone interact. energy: 3.385 local terms energy: -674.617312 where: bonds (distance) C4'-P energy: -120.673 bonds (distance) P-C4' energy: -138.851 flat angles C4'-P-C4' energy: -154.880 flat angles P-C4'-P energy: -77.614 tors. eta vs tors. theta energy: -182.599 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: 7, replica: 7 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -2157.605374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.605374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.865354 (E_RNA) where: Base-Base interactions energy: -1489.019 where: short stacking energy: -613.086 Base-Backbone interact. energy: -4.946 local terms energy: -665.900337 where: bonds (distance) C4'-P energy: -123.577 bonds (distance) P-C4' energy: -120.234 flat angles C4'-P-C4' energy: -156.259 flat angles P-C4'-P energy: -92.766 tors. eta vs tors. theta energy: -173.063 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -2032.448290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.448290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.893106 (E_RNA) where: Base-Base interactions energy: -1414.045 where: short stacking energy: -575.828 Base-Backbone interact. energy: -0.488 local terms energy: -621.359860 where: bonds (distance) C4'-P energy: -124.320 bonds (distance) P-C4' energy: -126.831 flat angles C4'-P-C4' energy: -138.197 flat angles P-C4'-P energy: -90.874 tors. eta vs tors. theta energy: -141.137 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1964.895337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.895337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.515916 (E_RNA) where: Base-Base interactions energy: -1394.097 where: short stacking energy: -562.820 Base-Backbone interact. energy: 0.042 local terms energy: -575.461097 where: bonds (distance) C4'-P energy: -119.615 bonds (distance) P-C4' energy: -101.524 flat angles C4'-P-C4' energy: -143.635 flat angles P-C4'-P energy: -72.433 tors. eta vs tors. theta energy: -138.253 Dist. restrs. and SS energy: 4.621 (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: 99 Temperature: 1.350000 Total energy: -1912.580401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.580401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.297003 (E_RNA) where: Base-Base interactions energy: -1363.698 where: short stacking energy: -559.983 Base-Backbone interact. energy: -0.680 local terms energy: -551.918721 where: bonds (distance) C4'-P energy: -107.206 bonds (distance) P-C4' energy: -115.897 flat angles C4'-P-C4' energy: -121.263 flat angles P-C4'-P energy: -75.824 tors. eta vs tors. theta energy: -131.728 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: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2704.460494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.460494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.104987 (E_RNA) where: Base-Base interactions energy: -1850.675 where: short stacking energy: -799.643 Base-Backbone interact. energy: -3.824 local terms energy: -851.606904 where: bonds (distance) C4'-P energy: -151.596 bonds (distance) P-C4' energy: -159.427 flat angles C4'-P-C4' energy: -182.436 flat angles P-C4'-P energy: -128.337 tors. eta vs tors. theta energy: -229.812 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2526.950337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.950337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2528.967485 (E_RNA) where: Base-Base interactions energy: -1752.029 where: short stacking energy: -756.216 Base-Backbone interact. energy: -3.174 local terms energy: -773.764255 where: bonds (distance) C4'-P energy: -142.695 bonds (distance) P-C4' energy: -144.102 flat angles C4'-P-C4' energy: -159.629 flat angles P-C4'-P energy: -117.309 tors. eta vs tors. theta energy: -210.029 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2453.661755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.661755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.939224 (E_RNA) where: Base-Base interactions energy: -1676.532 where: short stacking energy: -713.865 Base-Backbone interact. energy: -4.402 local terms energy: -774.005117 where: bonds (distance) C4'-P energy: -156.909 bonds (distance) P-C4' energy: -142.221 flat angles C4'-P-C4' energy: -161.864 flat angles P-C4'-P energy: -109.490 tors. eta vs tors. theta energy: -203.520 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -2380.152105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.152105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.124309 (E_RNA) where: Base-Base interactions energy: -1646.190 where: short stacking energy: -728.627 Base-Backbone interact. energy: -2.880 local terms energy: -733.054005 where: bonds (distance) C4'-P energy: -132.686 bonds (distance) P-C4' energy: -131.445 flat angles C4'-P-C4' energy: -157.363 flat angles P-C4'-P energy: -105.828 tors. eta vs tors. theta energy: -205.733 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -2294.162208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.162208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.428147 (E_RNA) where: Base-Base interactions energy: -1588.057 where: short stacking energy: -652.452 Base-Backbone interact. energy: -0.436 local terms energy: -707.935302 where: bonds (distance) C4'-P energy: -131.567 bonds (distance) P-C4' energy: -151.433 flat angles C4'-P-C4' energy: -150.799 flat angles P-C4'-P energy: -92.892 tors. eta vs tors. theta energy: -181.243 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: 6, replica: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -2155.499478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.499478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.131436 (E_RNA) where: Base-Base interactions energy: -1511.855 where: short stacking energy: -626.812 Base-Backbone interact. energy: 4.521 local terms energy: -654.797512 where: bonds (distance) C4'-P energy: -107.007 bonds (distance) P-C4' energy: -131.220 flat angles C4'-P-C4' energy: -138.413 flat angles P-C4'-P energy: -96.375 tors. eta vs tors. theta energy: -181.783 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: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -2097.816231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.816231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.492550 (E_RNA) where: Base-Base interactions energy: -1430.819 where: short stacking energy: -588.473 Base-Backbone interact. energy: -0.900 local terms energy: -670.773629 where: bonds (distance) C4'-P energy: -133.859 bonds (distance) P-C4' energy: -143.346 flat angles C4'-P-C4' energy: -141.149 flat angles P-C4'-P energy: -79.436 tors. eta vs tors. theta energy: -172.984 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: 100 Temperature: 1.250000 Total energy: -2020.941344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.941344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.725225 (E_RNA) where: Base-Base interactions energy: -1397.805 where: short stacking energy: -576.763 Base-Backbone interact. energy: -0.947 local terms energy: -624.972997 where: bonds (distance) C4'-P energy: -132.097 bonds (distance) P-C4' energy: -131.720 flat angles C4'-P-C4' energy: -125.960 flat angles P-C4'-P energy: -99.344 tors. eta vs tors. theta energy: -135.853 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: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1965.300351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.300351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.391222 (E_RNA) where: Base-Base interactions energy: -1369.161 where: short stacking energy: -573.526 Base-Backbone interact. energy: -4.125 local terms energy: -598.104906 where: bonds (distance) C4'-P energy: -119.105 bonds (distance) P-C4' energy: -100.173 flat angles C4'-P-C4' energy: -132.965 flat angles P-C4'-P energy: -86.612 tors. eta vs tors. theta energy: -159.250 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1862.113725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.113725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.109236 (E_RNA) where: Base-Base interactions energy: -1327.978 where: short stacking energy: -537.335 Base-Backbone interact. energy: 0.161 local terms energy: -540.292497 where: bonds (distance) C4'-P energy: -82.741 bonds (distance) P-C4' energy: -101.302 flat angles C4'-P-C4' energy: -129.186 flat angles P-C4'-P energy: -85.827 tors. eta vs tors. theta energy: -141.236 Dist. restrs. and SS energy: 5.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2660.729306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.729306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.125474 (E_RNA) where: Base-Base interactions energy: -1837.146 where: short stacking energy: -765.049 Base-Backbone interact. energy: -3.732 local terms energy: -822.246902 where: bonds (distance) C4'-P energy: -153.693 bonds (distance) P-C4' energy: -160.565 flat angles C4'-P-C4' energy: -176.959 flat angles P-C4'-P energy: -113.105 tors. eta vs tors. theta energy: -217.925 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2475.432943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.432943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.602195 (E_RNA) where: Base-Base interactions energy: -1690.111 where: short stacking energy: -720.918 Base-Backbone interact. energy: -2.144 local terms energy: -784.347444 where: bonds (distance) C4'-P energy: -151.348 bonds (distance) P-C4' energy: -159.009 flat angles C4'-P-C4' energy: -160.735 flat angles P-C4'-P energy: -104.385 tors. eta vs tors. theta energy: -208.870 Dist. restrs. and SS energy: 1.169 (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: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2464.281676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.281676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2469.412614 (E_RNA) where: Base-Base interactions energy: -1706.251 where: short stacking energy: -746.459 Base-Backbone interact. energy: -3.288 local terms energy: -759.872974 where: bonds (distance) C4'-P energy: -136.039 bonds (distance) P-C4' energy: -128.235 flat angles C4'-P-C4' energy: -171.663 flat angles P-C4'-P energy: -113.226 tors. eta vs tors. theta energy: -210.710 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -2378.183515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.183515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.348202 (E_RNA) where: Base-Base interactions energy: -1642.004 where: short stacking energy: -713.588 Base-Backbone interact. energy: -0.878 local terms energy: -737.465504 where: bonds (distance) C4'-P energy: -113.091 bonds (distance) P-C4' energy: -142.427 flat angles C4'-P-C4' energy: -171.417 flat angles P-C4'-P energy: -113.950 tors. eta vs tors. theta energy: -196.581 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -2308.331280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.331280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.726320 (E_RNA) where: Base-Base interactions energy: -1586.194 where: short stacking energy: -687.952 Base-Backbone interact. energy: 1.546 local terms energy: -726.078133 where: bonds (distance) C4'-P energy: -138.947 bonds (distance) P-C4' energy: -139.426 flat angles C4'-P-C4' energy: -153.028 flat angles P-C4'-P energy: -88.390 tors. eta vs tors. theta energy: -206.287 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: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -2111.153295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.153295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.647015 (E_RNA) where: Base-Base interactions energy: -1440.801 where: short stacking energy: -597.799 Base-Backbone interact. energy: -3.618 local terms energy: -670.228165 where: bonds (distance) C4'-P energy: -138.818 bonds (distance) P-C4' energy: -131.742 flat angles C4'-P-C4' energy: -145.687 flat angles P-C4'-P energy: -99.021 tors. eta vs tors. theta energy: -154.960 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -2126.198617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.198617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.878098 (E_RNA) where: Base-Base interactions energy: -1486.271 where: short stacking energy: -609.850 Base-Backbone interact. energy: 3.309 local terms energy: -646.915811 where: bonds (distance) C4'-P energy: -115.899 bonds (distance) P-C4' energy: -132.108 flat angles C4'-P-C4' energy: -130.564 flat angles P-C4'-P energy: -93.716 tors. eta vs tors. theta energy: -174.628 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -2016.871939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.871939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.683884 (E_RNA) where: Base-Base interactions energy: -1400.370 where: short stacking energy: -569.275 Base-Backbone interact. energy: -1.584 local terms energy: -619.729179 where: bonds (distance) C4'-P energy: -122.842 bonds (distance) P-C4' energy: -133.944 flat angles C4'-P-C4' energy: -127.217 flat angles P-C4'-P energy: -84.224 tors. eta vs tors. theta energy: -151.503 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1945.215295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.215295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.658596 (E_RNA) where: Base-Base interactions energy: -1391.943 where: short stacking energy: -568.791 Base-Backbone interact. energy: 2.534 local terms energy: -563.249067 where: bonds (distance) C4'-P energy: -98.777 bonds (distance) P-C4' energy: -90.275 flat angles C4'-P-C4' energy: -142.658 flat angles P-C4'-P energy: -78.686 tors. eta vs tors. theta energy: -152.854 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: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1882.674413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.674413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.005352 (E_RNA) where: Base-Base interactions energy: -1295.981 where: short stacking energy: -512.045 Base-Backbone interact. energy: -3.728 local terms energy: -590.296360 where: bonds (distance) C4'-P energy: -121.281 bonds (distance) P-C4' energy: -131.059 flat angles C4'-P-C4' energy: -125.064 flat angles P-C4'-P energy: -84.992 tors. eta vs tors. theta energy: -127.899 Dist. restrs. and SS energy: 7.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2662.148326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.148326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2664.103399 (E_RNA) where: Base-Base interactions energy: -1843.748 where: short stacking energy: -781.309 Base-Backbone interact. energy: -6.098 local terms energy: -814.258210 where: bonds (distance) C4'-P energy: -144.772 bonds (distance) P-C4' energy: -155.325 flat angles C4'-P-C4' energy: -170.472 flat angles P-C4'-P energy: -120.102 tors. eta vs tors. theta energy: -223.588 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2543.122401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.122401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.893276 (E_RNA) where: Base-Base interactions energy: -1739.454 where: short stacking energy: -731.524 Base-Backbone interact. energy: -3.899 local terms energy: -801.540529 where: bonds (distance) C4'-P energy: -141.998 bonds (distance) P-C4' energy: -154.086 flat angles C4'-P-C4' energy: -171.419 flat angles P-C4'-P energy: -116.572 tors. eta vs tors. theta energy: -217.466 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2447.449443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.449443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.224231 (E_RNA) where: Base-Base interactions energy: -1686.534 where: short stacking energy: -694.403 Base-Backbone interact. energy: -3.230 local terms energy: -760.459982 where: bonds (distance) C4'-P energy: -146.229 bonds (distance) P-C4' energy: -137.938 flat angles C4'-P-C4' energy: -168.727 flat angles P-C4'-P energy: -103.008 tors. eta vs tors. theta energy: -204.559 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -2362.120213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.120213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.517026 (E_RNA) where: Base-Base interactions energy: -1648.506 where: short stacking energy: -684.101 Base-Backbone interact. energy: -1.112 local terms energy: -714.899286 where: bonds (distance) C4'-P energy: -121.738 bonds (distance) P-C4' energy: -138.268 flat angles C4'-P-C4' energy: -158.777 flat angles P-C4'-P energy: -110.833 tors. eta vs tors. theta energy: -185.284 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -2294.490751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.490751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.744611 (E_RNA) where: Base-Base interactions energy: -1602.690 where: short stacking energy: -666.657 Base-Backbone interact. energy: 3.766 local terms energy: -698.820601 where: bonds (distance) C4'-P energy: -117.150 bonds (distance) P-C4' energy: -139.091 flat angles C4'-P-C4' energy: -148.753 flat angles P-C4'-P energy: -107.019 tors. eta vs tors. theta energy: -186.807 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: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -2160.484232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.484232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.391519 (E_RNA) where: Base-Base interactions energy: -1510.999 where: short stacking energy: -641.286 Base-Backbone interact. energy: 0.024 local terms energy: -654.416596 where: bonds (distance) C4'-P energy: -119.241 bonds (distance) P-C4' energy: -135.901 flat angles C4'-P-C4' energy: -149.089 flat angles P-C4'-P energy: -73.700 tors. eta vs tors. theta energy: -176.486 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -2087.672373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.672373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.773619 (E_RNA) where: Base-Base interactions energy: -1471.568 where: short stacking energy: -593.345 Base-Backbone interact. energy: -2.883 local terms energy: -615.322050 where: bonds (distance) C4'-P energy: -139.042 bonds (distance) P-C4' energy: -106.618 flat angles C4'-P-C4' energy: -134.204 flat angles P-C4'-P energy: -81.843 tors. eta vs tors. theta energy: -153.617 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -2035.902396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.902396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.782685 (E_RNA) where: Base-Base interactions energy: -1411.990 where: short stacking energy: -553.084 Base-Backbone interact. energy: -2.290 local terms energy: -624.503143 where: bonds (distance) C4'-P energy: -117.043 bonds (distance) P-C4' energy: -129.264 flat angles C4'-P-C4' energy: -126.643 flat angles P-C4'-P energy: -98.155 tors. eta vs tors. theta energy: -153.398 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: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1975.400331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.400331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.722750 (E_RNA) where: Base-Base interactions energy: -1377.395 where: short stacking energy: -578.852 Base-Backbone interact. energy: 0.039 local terms energy: -604.366117 where: bonds (distance) C4'-P energy: -108.625 bonds (distance) P-C4' energy: -120.515 flat angles C4'-P-C4' energy: -133.371 flat angles P-C4'-P energy: -90.995 tors. eta vs tors. theta energy: -150.860 Dist. restrs. and SS energy: 6.322 (S_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: 102 Temperature: 1.350000 Total energy: -1880.140664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.140664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.307334 (E_RNA) where: Base-Base interactions energy: -1311.516 where: short stacking energy: -540.771 Base-Backbone interact. energy: -6.277 local terms energy: -566.514476 where: bonds (distance) C4'-P energy: -99.553 bonds (distance) P-C4' energy: -132.642 flat angles C4'-P-C4' energy: -129.377 flat angles P-C4'-P energy: -73.381 tors. eta vs tors. theta energy: -131.562 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: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2689.622591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.622591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.516196 (E_RNA) where: Base-Base interactions energy: -1883.526 where: short stacking energy: -782.482 Base-Backbone interact. energy: -4.524 local terms energy: -803.466279 where: bonds (distance) C4'-P energy: -142.270 bonds (distance) P-C4' energy: -157.894 flat angles C4'-P-C4' energy: -169.359 flat angles P-C4'-P energy: -118.477 tors. eta vs tors. theta energy: -215.466 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2511.470900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2511.470900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.317296 (E_RNA) where: Base-Base interactions energy: -1736.932 where: short stacking energy: -741.552 Base-Backbone interact. energy: -1.843 local terms energy: -774.542032 where: bonds (distance) C4'-P energy: -134.319 bonds (distance) P-C4' energy: -159.472 flat angles C4'-P-C4' energy: -164.351 flat angles P-C4'-P energy: -113.977 tors. eta vs tors. theta energy: -202.422 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: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2449.571339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2449.571339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.791061 (E_RNA) where: Base-Base interactions energy: -1688.839 where: short stacking energy: -717.579 Base-Backbone interact. energy: -2.333 local terms energy: -760.618994 where: bonds (distance) C4'-P energy: -141.493 bonds (distance) P-C4' energy: -136.908 flat angles C4'-P-C4' energy: -169.233 flat angles P-C4'-P energy: -106.869 tors. eta vs tors. theta energy: -206.116 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -2403.035552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.035552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.157776 (E_RNA) where: Base-Base interactions energy: -1681.094 where: short stacking energy: -723.446 Base-Backbone interact. energy: 0.683 local terms energy: -723.746821 where: bonds (distance) C4'-P energy: -116.771 bonds (distance) P-C4' energy: -129.098 flat angles C4'-P-C4' energy: -157.365 flat angles P-C4'-P energy: -111.407 tors. eta vs tors. theta energy: -209.106 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -2363.232222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.232222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.974455 (E_RNA) where: Base-Base interactions energy: -1634.211 where: short stacking energy: -699.865 Base-Backbone interact. energy: -4.332 local terms energy: -726.431030 where: bonds (distance) C4'-P energy: -127.500 bonds (distance) P-C4' energy: -158.982 flat angles C4'-P-C4' energy: -152.877 flat angles P-C4'-P energy: -97.226 tors. eta vs tors. theta energy: -189.846 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -2154.457730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.457730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.578538 (E_RNA) where: Base-Base interactions energy: -1496.170 where: short stacking energy: -616.655 Base-Backbone interact. energy: -1.661 local terms energy: -661.747822 where: bonds (distance) C4'-P energy: -104.475 bonds (distance) P-C4' energy: -130.680 flat angles C4'-P-C4' energy: -154.844 flat angles P-C4'-P energy: -102.410 tors. eta vs tors. theta energy: -169.339 Dist. restrs. and SS energy: 5.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -2104.900870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.900870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.159534 (E_RNA) where: Base-Base interactions energy: -1448.096 where: short stacking energy: -611.558 Base-Backbone interact. energy: -2.136 local terms energy: -660.927465 where: bonds (distance) C4'-P energy: -110.771 bonds (distance) P-C4' energy: -123.150 flat angles C4'-P-C4' energy: -155.389 flat angles P-C4'-P energy: -92.221 tors. eta vs tors. theta energy: -179.396 Dist. restrs. and SS energy: 6.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -2005.175545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.175545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.404917 (E_RNA) where: Base-Base interactions energy: -1378.712 where: short stacking energy: -554.675 Base-Backbone interact. energy: -0.967 local terms energy: -629.725704 where: bonds (distance) C4'-P energy: -128.003 bonds (distance) P-C4' energy: -124.702 flat angles C4'-P-C4' energy: -144.652 flat angles P-C4'-P energy: -85.218 tors. eta vs tors. theta energy: -147.151 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1967.791912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.791912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.389201 (E_RNA) where: Base-Base interactions energy: -1374.717 where: short stacking energy: -539.878 Base-Backbone interact. energy: -1.096 local terms energy: -593.575694 where: bonds (distance) C4'-P energy: -131.793 bonds (distance) P-C4' energy: -120.702 flat angles C4'-P-C4' energy: -120.133 flat angles P-C4'-P energy: -80.296 tors. eta vs tors. theta energy: -140.650 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1885.856129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.856129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.749165 (E_RNA) where: Base-Base interactions energy: -1325.016 where: short stacking energy: -551.074 Base-Backbone interact. energy: 0.478 local terms energy: -567.210994 where: bonds (distance) C4'-P energy: -110.988 bonds (distance) P-C4' energy: -98.550 flat angles C4'-P-C4' energy: -140.105 flat angles P-C4'-P energy: -67.278 tors. eta vs tors. theta energy: -150.290 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: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2669.046912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.046912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.777471 (E_RNA) where: Base-Base interactions energy: -1859.819 where: short stacking energy: -766.746 Base-Backbone interact. energy: -5.914 local terms energy: -805.044204 where: bonds (distance) C4'-P energy: -150.279 bonds (distance) P-C4' energy: -161.279 flat angles C4'-P-C4' energy: -170.296 flat angles P-C4'-P energy: -104.190 tors. eta vs tors. theta energy: -219.001 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2532.694791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.694791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.925280 (E_RNA) where: Base-Base interactions energy: -1755.850 where: short stacking energy: -760.523 Base-Backbone interact. energy: -0.862 local terms energy: -778.212334 where: bonds (distance) C4'-P energy: -135.727 bonds (distance) P-C4' energy: -138.080 flat angles C4'-P-C4' energy: -173.292 flat angles P-C4'-P energy: -114.690 tors. eta vs tors. theta energy: -216.424 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2455.807453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.807453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.399478 (E_RNA) where: Base-Base interactions energy: -1698.961 where: short stacking energy: -704.357 Base-Backbone interact. energy: -5.139 local terms energy: -753.299300 where: bonds (distance) C4'-P energy: -139.996 bonds (distance) P-C4' energy: -150.349 flat angles C4'-P-C4' energy: -159.537 flat angles P-C4'-P energy: -101.908 tors. eta vs tors. theta energy: -201.509 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -2384.320225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.320225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.764201 (E_RNA) where: Base-Base interactions energy: -1643.681 where: short stacking energy: -708.925 Base-Backbone interact. energy: -4.884 local terms energy: -738.199153 where: bonds (distance) C4'-P energy: -130.464 bonds (distance) P-C4' energy: -135.173 flat angles C4'-P-C4' energy: -169.845 flat angles P-C4'-P energy: -102.996 tors. eta vs tors. theta energy: -199.722 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -2285.690668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.690668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.735697 (E_RNA) where: Base-Base interactions energy: -1600.586 where: short stacking energy: -668.516 Base-Backbone interact. energy: 2.034 local terms energy: -689.183498 where: bonds (distance) C4'-P energy: -113.278 bonds (distance) P-C4' energy: -133.768 flat angles C4'-P-C4' energy: -151.047 flat angles P-C4'-P energy: -102.657 tors. eta vs tors. theta energy: -188.433 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: 7 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -2168.824725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.824725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.766686 (E_RNA) where: Base-Base interactions energy: -1488.118 where: short stacking energy: -629.812 Base-Backbone interact. energy: -2.304 local terms energy: -679.344861 where: bonds (distance) C4'-P energy: -121.676 bonds (distance) P-C4' energy: -129.323 flat angles C4'-P-C4' energy: -148.509 flat angles P-C4'-P energy: -99.159 tors. eta vs tors. theta energy: -180.676 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -2100.627318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.627318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.105255 (E_RNA) where: Base-Base interactions energy: -1433.401 where: short stacking energy: -592.178 Base-Backbone interact. energy: -3.535 local terms energy: -666.168933 where: bonds (distance) C4'-P energy: -142.052 bonds (distance) P-C4' energy: -115.550 flat angles C4'-P-C4' energy: -144.080 flat angles P-C4'-P energy: -102.981 tors. eta vs tors. theta energy: -161.505 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1998.712839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.712839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.488345 (E_RNA) where: Base-Base interactions energy: -1383.796 where: short stacking energy: -587.939 Base-Backbone interact. energy: 1.163 local terms energy: -619.855755 where: bonds (distance) C4'-P energy: -123.132 bonds (distance) P-C4' energy: -134.169 flat angles C4'-P-C4' energy: -130.698 flat angles P-C4'-P energy: -75.508 tors. eta vs tors. theta energy: -156.348 Dist. restrs. and SS energy: 3.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1941.011828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.011828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.353344 (E_RNA) where: Base-Base interactions energy: -1350.480 where: short stacking energy: -518.532 Base-Backbone interact. energy: -1.251 local terms energy: -592.622596 where: bonds (distance) C4'-P energy: -110.564 bonds (distance) P-C4' energy: -133.739 flat angles C4'-P-C4' energy: -136.756 flat angles P-C4'-P energy: -87.217 tors. eta vs tors. theta energy: -124.347 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: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1847.782995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.782995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.639114 (E_RNA) where: Base-Base interactions energy: -1304.869 where: short stacking energy: -507.759 Base-Backbone interact. energy: -4.763 local terms energy: -544.006938 where: bonds (distance) C4'-P energy: -111.666 bonds (distance) P-C4' energy: -123.924 flat angles C4'-P-C4' energy: -116.679 flat angles P-C4'-P energy: -72.791 tors. eta vs tors. theta energy: -118.947 Dist. restrs. and SS energy: 5.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2658.089669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.089669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.006862 (E_RNA) where: Base-Base interactions energy: -1838.949 where: short stacking energy: -769.521 Base-Backbone interact. energy: -5.484 local terms energy: -815.573946 where: bonds (distance) C4'-P energy: -155.058 bonds (distance) P-C4' energy: -152.462 flat angles C4'-P-C4' energy: -179.538 flat angles P-C4'-P energy: -113.231 tors. eta vs tors. theta energy: -215.284 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2529.993582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.993582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.593346 (E_RNA) where: Base-Base interactions energy: -1759.947 where: short stacking energy: -758.917 Base-Backbone interact. energy: -2.873 local terms energy: -769.773195 where: bonds (distance) C4'-P energy: -130.023 bonds (distance) P-C4' energy: -135.187 flat angles C4'-P-C4' energy: -164.338 flat angles P-C4'-P energy: -118.688 tors. eta vs tors. theta energy: -221.537 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2461.065882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.065882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.677770 (E_RNA) where: Base-Base interactions energy: -1713.745 where: short stacking energy: -710.100 Base-Backbone interact. energy: -2.716 local terms energy: -746.216890 where: bonds (distance) C4'-P energy: -139.161 bonds (distance) P-C4' energy: -131.865 flat angles C4'-P-C4' energy: -166.322 flat angles P-C4'-P energy: -100.224 tors. eta vs tors. theta energy: -208.645 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -2351.311117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2351.311117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.962552 (E_RNA) where: Base-Base interactions energy: -1628.878 where: short stacking energy: -671.420 Base-Backbone interact. energy: -1.896 local terms energy: -722.189270 where: bonds (distance) C4'-P energy: -125.345 bonds (distance) P-C4' energy: -157.530 flat angles C4'-P-C4' energy: -151.880 flat angles P-C4'-P energy: -105.604 tors. eta vs tors. theta energy: -181.830 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -2279.185250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2279.185250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.352020 (E_RNA) where: Base-Base interactions energy: -1571.807 where: short stacking energy: -658.783 Base-Backbone interact. energy: 2.420 local terms energy: -713.964631 where: bonds (distance) C4'-P energy: -136.449 bonds (distance) P-C4' energy: -134.907 flat angles C4'-P-C4' energy: -158.585 flat angles P-C4'-P energy: -104.326 tors. eta vs tors. theta energy: -179.699 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: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -2189.048021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.048021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.966286 (E_RNA) where: Base-Base interactions energy: -1549.445 where: short stacking energy: -657.131 Base-Backbone interact. energy: 0.976 local terms energy: -642.497359 where: bonds (distance) C4'-P energy: -114.135 bonds (distance) P-C4' energy: -122.920 flat angles C4'-P-C4' energy: -138.240 flat angles P-C4'-P energy: -78.551 tors. eta vs tors. theta energy: -188.651 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -2073.150042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.150042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.403474 (E_RNA) where: Base-Base interactions energy: -1412.402 where: short stacking energy: -578.931 Base-Backbone interact. energy: -1.074 local terms energy: -664.927753 where: bonds (distance) C4'-P energy: -132.780 bonds (distance) P-C4' energy: -136.560 flat angles C4'-P-C4' energy: -136.620 flat angles P-C4'-P energy: -97.200 tors. eta vs tors. theta energy: -161.767 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -2031.760650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.760650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.005941 (E_RNA) where: Base-Base interactions energy: -1394.321 where: short stacking energy: -585.167 Base-Backbone interact. energy: -0.703 local terms energy: -641.981586 where: bonds (distance) C4'-P energy: -137.268 bonds (distance) P-C4' energy: -132.305 flat angles C4'-P-C4' energy: -134.426 flat angles P-C4'-P energy: -84.562 tors. eta vs tors. theta energy: -153.420 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: 9, replica: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1982.505876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.505876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.258449 (E_RNA) where: Base-Base interactions energy: -1380.412 where: short stacking energy: -563.668 Base-Backbone interact. energy: -2.300 local terms energy: -603.546521 where: bonds (distance) C4'-P energy: -122.703 bonds (distance) P-C4' energy: -130.143 flat angles C4'-P-C4' energy: -129.370 flat angles P-C4'-P energy: -93.432 tors. eta vs tors. theta energy: -127.899 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: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1861.230616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.230616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.944376 (E_RNA) where: Base-Base interactions energy: -1325.479 where: short stacking energy: -533.370 Base-Backbone interact. energy: 1.218 local terms energy: -539.683283 where: bonds (distance) C4'-P energy: -114.005 bonds (distance) P-C4' energy: -86.607 flat angles C4'-P-C4' energy: -143.063 flat angles P-C4'-P energy: -69.450 tors. eta vs tors. theta energy: -126.558 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2695.935213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.935213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.311721 (E_RNA) where: Base-Base interactions energy: -1854.937 where: short stacking energy: -777.078 Base-Backbone interact. energy: -2.547 local terms energy: -840.827506 where: bonds (distance) C4'-P energy: -165.257 bonds (distance) P-C4' energy: -164.061 flat angles C4'-P-C4' energy: -179.262 flat angles P-C4'-P energy: -100.120 tors. eta vs tors. theta energy: -232.127 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: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2558.968555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.968555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.436848 (E_RNA) where: Base-Base interactions energy: -1758.937 where: short stacking energy: -738.127 Base-Backbone interact. energy: -1.105 local terms energy: -800.395178 where: bonds (distance) C4'-P energy: -140.107 bonds (distance) P-C4' energy: -157.244 flat angles C4'-P-C4' energy: -165.339 flat angles P-C4'-P energy: -123.135 tors. eta vs tors. theta energy: -214.571 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2440.661153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.661153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.895158 (E_RNA) where: Base-Base interactions energy: -1676.001 where: short stacking energy: -695.525 Base-Backbone interact. energy: -2.565 local terms energy: -764.328561 where: bonds (distance) C4'-P energy: -148.253 bonds (distance) P-C4' energy: -145.802 flat angles C4'-P-C4' energy: -157.615 flat angles P-C4'-P energy: -111.857 tors. eta vs tors. theta energy: -200.802 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -2380.173115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.173115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.427875 (E_RNA) where: Base-Base interactions energy: -1659.048 where: short stacking energy: -689.832 Base-Backbone interact. energy: -5.034 local terms energy: -718.345822 where: bonds (distance) C4'-P energy: -140.371 bonds (distance) P-C4' energy: -135.913 flat angles C4'-P-C4' energy: -166.758 flat angles P-C4'-P energy: -87.997 tors. eta vs tors. theta energy: -187.308 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: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -2265.979429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.979429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.032758 (E_RNA) where: Base-Base interactions energy: -1572.292 where: short stacking energy: -649.962 Base-Backbone interact. energy: -2.370 local terms energy: -693.371089 where: bonds (distance) C4'-P energy: -124.433 bonds (distance) P-C4' energy: -134.285 flat angles C4'-P-C4' energy: -157.522 flat angles P-C4'-P energy: -98.474 tors. eta vs tors. theta energy: -178.656 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -2214.147340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.147340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.197759 (E_RNA) where: Base-Base interactions energy: -1538.788 where: short stacking energy: -664.879 Base-Backbone interact. energy: 1.535 local terms energy: -679.944906 where: bonds (distance) C4'-P energy: -129.907 bonds (distance) P-C4' energy: -132.652 flat angles C4'-P-C4' energy: -151.591 flat angles P-C4'-P energy: -88.294 tors. eta vs tors. theta energy: -177.501 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: 7, replica: 10 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -2100.637012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.637012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.903436 (E_RNA) where: Base-Base interactions energy: -1465.730 where: short stacking energy: -595.512 Base-Backbone interact. energy: -2.473 local terms energy: -638.700796 where: bonds (distance) C4'-P energy: -129.677 bonds (distance) P-C4' energy: -117.503 flat angles C4'-P-C4' energy: -148.282 flat angles P-C4'-P energy: -73.260 tors. eta vs tors. theta energy: -169.978 Dist. restrs. and SS energy: 6.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -2034.522558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.522558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.266785 (E_RNA) where: Base-Base interactions energy: -1399.901 where: short stacking energy: -572.886 Base-Backbone interact. energy: 1.327 local terms energy: -638.693466 where: bonds (distance) C4'-P energy: -121.087 bonds (distance) P-C4' energy: -113.583 flat angles C4'-P-C4' energy: -153.268 flat angles P-C4'-P energy: -101.969 tors. eta vs tors. theta energy: -148.787 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: 9, replica: 4 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1939.900027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.900027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.474681 (E_RNA) where: Base-Base interactions energy: -1343.603 where: short stacking energy: -558.890 Base-Backbone interact. energy: -3.362 local terms energy: -596.509066 where: bonds (distance) C4'-P energy: -106.847 bonds (distance) P-C4' energy: -139.857 flat angles C4'-P-C4' energy: -130.750 flat angles P-C4'-P energy: -80.227 tors. eta vs tors. theta energy: -138.828 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: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1842.339084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.339084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.424510 (E_RNA) where: Base-Base interactions energy: -1291.885 where: short stacking energy: -506.090 Base-Backbone interact. energy: -5.386 local terms energy: -551.153681 where: bonds (distance) C4'-P energy: -114.129 bonds (distance) P-C4' energy: -106.035 flat angles C4'-P-C4' energy: -135.374 flat angles P-C4'-P energy: -86.369 tors. eta vs tors. theta energy: -109.247 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: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2668.746102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.746102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2670.587477 (E_RNA) where: Base-Base interactions energy: -1845.029 where: short stacking energy: -767.114 Base-Backbone interact. energy: -5.203 local terms energy: -820.355741 where: bonds (distance) C4'-P energy: -150.274 bonds (distance) P-C4' energy: -160.678 flat angles C4'-P-C4' energy: -174.812 flat angles P-C4'-P energy: -113.242 tors. eta vs tors. theta energy: -221.350 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2586.205162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.205162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.668253 (E_RNA) where: Base-Base interactions energy: -1781.425 where: short stacking energy: -763.812 Base-Backbone interact. energy: -2.721 local terms energy: -803.521883 where: bonds (distance) C4'-P energy: -140.276 bonds (distance) P-C4' energy: -155.688 flat angles C4'-P-C4' energy: -161.502 flat angles P-C4'-P energy: -119.947 tors. eta vs tors. theta energy: -226.109 Dist. restrs. and SS energy: 1.463 (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: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2429.928739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.928739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.616590 (E_RNA) where: Base-Base interactions energy: -1702.872 where: short stacking energy: -714.941 Base-Backbone interact. energy: -0.823 local terms energy: -727.921358 where: bonds (distance) C4'-P energy: -146.564 bonds (distance) P-C4' energy: -125.440 flat angles C4'-P-C4' energy: -161.744 flat angles P-C4'-P energy: -101.426 tors. eta vs tors. theta energy: -192.747 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -2367.638435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.638435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.467206 (E_RNA) where: Base-Base interactions energy: -1643.741 where: short stacking energy: -680.781 Base-Backbone interact. energy: -4.796 local terms energy: -720.930323 where: bonds (distance) C4'-P energy: -142.410 bonds (distance) P-C4' energy: -124.653 flat angles C4'-P-C4' energy: -161.890 flat angles P-C4'-P energy: -99.450 tors. eta vs tors. theta energy: -192.528 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: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -2294.896226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.896226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.429169 (E_RNA) where: Base-Base interactions energy: -1571.247 where: short stacking energy: -658.654 Base-Backbone interact. energy: -1.277 local terms energy: -724.905453 where: bonds (distance) C4'-P energy: -130.502 bonds (distance) P-C4' energy: -141.162 flat angles C4'-P-C4' energy: -155.819 flat angles P-C4'-P energy: -112.563 tors. eta vs tors. theta energy: -184.860 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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -2206.095716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.095716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.163503 (E_RNA) where: Base-Base interactions energy: -1510.956 where: short stacking energy: -603.140 Base-Backbone interact. energy: -1.609 local terms energy: -695.598030 where: bonds (distance) C4'-P energy: -140.948 bonds (distance) P-C4' energy: -114.910 flat angles C4'-P-C4' energy: -147.057 flat angles P-C4'-P energy: -109.860 tors. eta vs tors. theta energy: -182.823 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: 7, replica: 10 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -2145.474354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.474354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.202090 (E_RNA) where: Base-Base interactions energy: -1451.073 where: short stacking energy: -593.102 Base-Backbone interact. energy: -3.788 local terms energy: -694.341653 where: bonds (distance) C4'-P energy: -133.783 bonds (distance) P-C4' energy: -142.015 flat angles C4'-P-C4' energy: -141.234 flat angles P-C4'-P energy: -93.957 tors. eta vs tors. theta energy: -183.352 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1982.978501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.978501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.938960 (E_RNA) where: Base-Base interactions energy: -1359.868 where: short stacking energy: -547.282 Base-Backbone interact. energy: -1.030 local terms energy: -624.041870 where: bonds (distance) C4'-P energy: -107.527 bonds (distance) P-C4' energy: -133.256 flat angles C4'-P-C4' energy: -143.471 flat angles P-C4'-P energy: -96.356 tors. eta vs tors. theta energy: -143.432 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: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1949.976824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.976824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.068178 (E_RNA) where: Base-Base interactions energy: -1355.086 where: short stacking energy: -547.351 Base-Backbone interact. energy: -2.425 local terms energy: -598.557087 where: bonds (distance) C4'-P energy: -109.915 bonds (distance) P-C4' energy: -130.903 flat angles C4'-P-C4' energy: -136.103 flat angles P-C4'-P energy: -81.687 tors. eta vs tors. theta energy: -139.949 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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1807.603325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.603325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.346970 (E_RNA) where: Base-Base interactions energy: -1290.220 where: short stacking energy: -517.720 Base-Backbone interact. energy: 0.404 local terms energy: -521.530437 where: bonds (distance) C4'-P energy: -108.368 bonds (distance) P-C4' energy: -95.675 flat angles C4'-P-C4' energy: -108.082 flat angles P-C4'-P energy: -96.198 tors. eta vs tors. theta energy: -113.207 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2648.563540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.563540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.483356 (E_RNA) where: Base-Base interactions energy: -1875.198 where: short stacking energy: -779.130 Base-Backbone interact. energy: -3.068 local terms energy: -773.217171 where: bonds (distance) C4'-P energy: -138.846 bonds (distance) P-C4' energy: -146.757 flat angles C4'-P-C4' energy: -169.993 flat angles P-C4'-P energy: -114.082 tors. eta vs tors. theta energy: -203.540 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2553.112545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.112545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.616853 (E_RNA) where: Base-Base interactions energy: -1759.924 where: short stacking energy: -769.031 Base-Backbone interact. energy: -1.762 local terms energy: -792.930990 where: bonds (distance) C4'-P energy: -141.598 bonds (distance) P-C4' energy: -152.604 flat angles C4'-P-C4' energy: -170.543 flat angles P-C4'-P energy: -102.902 tors. eta vs tors. theta energy: -225.284 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: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2455.917118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.917118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.884364 (E_RNA) where: Base-Base interactions energy: -1684.853 where: short stacking energy: -743.240 Base-Backbone interact. energy: -0.367 local terms energy: -773.664438 where: bonds (distance) C4'-P energy: -141.544 bonds (distance) P-C4' energy: -138.453 flat angles C4'-P-C4' energy: -170.596 flat angles P-C4'-P energy: -111.828 tors. eta vs tors. theta energy: -211.244 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: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -2344.337355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.337355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.497033 (E_RNA) where: Base-Base interactions energy: -1613.526 where: short stacking energy: -680.462 Base-Backbone interact. energy: -1.609 local terms energy: -731.361206 where: bonds (distance) C4'-P energy: -134.400 bonds (distance) P-C4' energy: -138.788 flat angles C4'-P-C4' energy: -153.563 flat angles P-C4'-P energy: -104.186 tors. eta vs tors. theta energy: -200.425 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -2323.248716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.248716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.108592 (E_RNA) where: Base-Base interactions energy: -1628.053 where: short stacking energy: -715.200 Base-Backbone interact. energy: 2.264 local terms energy: -700.320052 where: bonds (distance) C4'-P energy: -125.986 bonds (distance) P-C4' energy: -123.902 flat angles C4'-P-C4' energy: -160.068 flat angles P-C4'-P energy: -99.299 tors. eta vs tors. theta energy: -191.064 Dist. restrs. and SS energy: 2.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -2215.800350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.800350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.018040 (E_RNA) where: Base-Base interactions energy: -1559.804 where: short stacking energy: -649.691 Base-Backbone interact. energy: -0.412 local terms energy: -656.802247 where: bonds (distance) C4'-P energy: -131.809 bonds (distance) P-C4' energy: -114.538 flat angles C4'-P-C4' energy: -149.629 flat angles P-C4'-P energy: -90.531 tors. eta vs tors. theta energy: -170.295 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -2098.055685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.055685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.143141 (E_RNA) where: Base-Base interactions energy: -1466.315 where: short stacking energy: -610.290 Base-Backbone interact. energy: -0.562 local terms energy: -635.266978 where: bonds (distance) C4'-P energy: -114.516 bonds (distance) P-C4' energy: -128.496 flat angles C4'-P-C4' energy: -135.946 flat angles P-C4'-P energy: -92.504 tors. eta vs tors. theta energy: -163.805 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: 8, replica: 4 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1992.521013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.521013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.677181 (E_RNA) where: Base-Base interactions energy: -1390.818 where: short stacking energy: -563.333 Base-Backbone interact. energy: -2.339 local terms energy: -602.520193 where: bonds (distance) C4'-P energy: -98.897 bonds (distance) P-C4' energy: -130.982 flat angles C4'-P-C4' energy: -130.800 flat angles P-C4'-P energy: -81.145 tors. eta vs tors. theta energy: -160.695 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: 9, replica: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -2001.246887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.246887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.905156 (E_RNA) where: Base-Base interactions energy: -1436.530 where: short stacking energy: -592.298 Base-Backbone interact. energy: -0.437 local terms energy: -566.938409 where: bonds (distance) C4'-P energy: -90.621 bonds (distance) P-C4' energy: -114.865 flat angles C4'-P-C4' energy: -134.990 flat angles P-C4'-P energy: -73.805 tors. eta vs tors. theta energy: -152.658 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: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1841.168585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.168585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.140047 (E_RNA) where: Base-Base interactions energy: -1305.663 where: short stacking energy: -527.851 Base-Backbone interact. energy: 7.795 local terms energy: -547.271891 where: bonds (distance) C4'-P energy: -104.321 bonds (distance) P-C4' energy: -118.586 flat angles C4'-P-C4' energy: -122.003 flat angles P-C4'-P energy: -86.063 tors. eta vs tors. theta energy: -116.298 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: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2649.184112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.184112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.698993 (E_RNA) where: Base-Base interactions energy: -1846.797 where: short stacking energy: -778.804 Base-Backbone interact. energy: 7.111 local terms energy: -816.012997 where: bonds (distance) C4'-P energy: -160.006 bonds (distance) P-C4' energy: -147.443 flat angles C4'-P-C4' energy: -165.993 flat angles P-C4'-P energy: -122.672 tors. eta vs tors. theta energy: -219.900 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: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2547.078726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.078726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.445929 (E_RNA) where: Base-Base interactions energy: -1762.449 where: short stacking energy: -735.883 Base-Backbone interact. energy: -3.670 local terms energy: -783.327089 where: bonds (distance) C4'-P energy: -149.075 bonds (distance) P-C4' energy: -135.815 flat angles C4'-P-C4' energy: -176.400 flat angles P-C4'-P energy: -111.810 tors. eta vs tors. theta energy: -210.227 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2481.203813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.203813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.897313 (E_RNA) where: Base-Base interactions energy: -1705.996 where: short stacking energy: -708.509 Base-Backbone interact. energy: -2.608 local terms energy: -775.293108 where: bonds (distance) C4'-P energy: -134.099 bonds (distance) P-C4' energy: -143.306 flat angles C4'-P-C4' energy: -161.582 flat angles P-C4'-P energy: -119.698 tors. eta vs tors. theta energy: -216.608 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -2359.363548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.363548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.559779 (E_RNA) where: Base-Base interactions energy: -1641.649 where: short stacking energy: -695.609 Base-Backbone interact. energy: -1.591 local terms energy: -718.320163 where: bonds (distance) C4'-P energy: -127.419 bonds (distance) P-C4' energy: -148.248 flat angles C4'-P-C4' energy: -153.995 flat angles P-C4'-P energy: -89.759 tors. eta vs tors. theta energy: -198.900 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: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -2296.657461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.657461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.681456 (E_RNA) where: Base-Base interactions energy: -1580.174 where: short stacking energy: -654.657 Base-Backbone interact. energy: -2.288 local terms energy: -716.219473 where: bonds (distance) C4'-P energy: -136.036 bonds (distance) P-C4' energy: -133.827 flat angles C4'-P-C4' energy: -159.396 flat angles P-C4'-P energy: -100.275 tors. eta vs tors. theta energy: -186.685 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -2186.306660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.306660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.820960 (E_RNA) where: Base-Base interactions energy: -1516.368 where: short stacking energy: -619.752 Base-Backbone interact. energy: -1.249 local terms energy: -671.203606 where: bonds (distance) C4'-P energy: -139.268 bonds (distance) P-C4' energy: -120.544 flat angles C4'-P-C4' energy: -152.402 flat angles P-C4'-P energy: -90.452 tors. eta vs tors. theta energy: -168.538 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -2139.188825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.188825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.180321 (E_RNA) where: Base-Base interactions energy: -1513.419 where: short stacking energy: -638.141 Base-Backbone interact. energy: 0.494 local terms energy: -630.254597 where: bonds (distance) C4'-P energy: -127.717 bonds (distance) P-C4' energy: -101.413 flat angles C4'-P-C4' energy: -143.916 flat angles P-C4'-P energy: -81.033 tors. eta vs tors. theta energy: -176.176 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: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -2046.241943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.241943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.282944 (E_RNA) where: Base-Base interactions energy: -1417.896 where: short stacking energy: -560.872 Base-Backbone interact. energy: -2.109 local terms energy: -629.277717 where: bonds (distance) C4'-P energy: -126.408 bonds (distance) P-C4' energy: -133.751 flat angles C4'-P-C4' energy: -136.396 flat angles P-C4'-P energy: -95.164 tors. eta vs tors. theta energy: -137.558 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: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1976.747719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.747719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.372237 (E_RNA) where: Base-Base interactions energy: -1380.565 where: short stacking energy: -560.921 Base-Backbone interact. energy: -0.671 local terms energy: -598.136690 where: bonds (distance) C4'-P energy: -101.923 bonds (distance) P-C4' energy: -112.802 flat angles C4'-P-C4' energy: -135.064 flat angles P-C4'-P energy: -86.490 tors. eta vs tors. theta energy: -161.858 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1825.275694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.275694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.963721 (E_RNA) where: Base-Base interactions energy: -1283.969 where: short stacking energy: -487.541 Base-Backbone interact. energy: -4.866 local terms energy: -539.128752 where: bonds (distance) C4'-P energy: -121.161 bonds (distance) P-C4' energy: -125.336 flat angles C4'-P-C4' energy: -122.881 flat angles P-C4'-P energy: -70.440 tors. eta vs tors. theta energy: -99.311 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2651.349709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.349709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.590884 (E_RNA) where: Base-Base interactions energy: -1841.525 where: short stacking energy: -742.615 Base-Backbone interact. energy: -5.689 local terms energy: -808.377033 where: bonds (distance) C4'-P energy: -148.449 bonds (distance) P-C4' energy: -151.243 flat angles C4'-P-C4' energy: -172.983 flat angles P-C4'-P energy: -111.140 tors. eta vs tors. theta energy: -224.563 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: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2536.191041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.191041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.197965 (E_RNA) where: Base-Base interactions energy: -1761.535 where: short stacking energy: -762.150 Base-Backbone interact. energy: -4.232 local terms energy: -773.431087 where: bonds (distance) C4'-P energy: -134.754 bonds (distance) P-C4' energy: -147.087 flat angles C4'-P-C4' energy: -168.147 flat angles P-C4'-P energy: -107.104 tors. eta vs tors. theta energy: -216.340 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: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2476.303117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.303117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.327550 (E_RNA) where: Base-Base interactions energy: -1725.182 where: short stacking energy: -723.946 Base-Backbone interact. energy: -2.550 local terms energy: -750.595821 where: bonds (distance) C4'-P energy: -137.099 bonds (distance) P-C4' energy: -135.880 flat angles C4'-P-C4' energy: -166.978 flat angles P-C4'-P energy: -110.090 tors. eta vs tors. theta energy: -200.550 Dist. restrs. and SS energy: 2.024 (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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -2397.729416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.729416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.764107 (E_RNA) where: Base-Base interactions energy: -1644.482 where: short stacking energy: -722.905 Base-Backbone interact. energy: -2.531 local terms energy: -752.751152 where: bonds (distance) C4'-P energy: -129.967 bonds (distance) P-C4' energy: -149.339 flat angles C4'-P-C4' energy: -161.359 flat angles P-C4'-P energy: -110.731 tors. eta vs tors. theta energy: -201.354 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: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -2265.370252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.370252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.911877 (E_RNA) where: Base-Base interactions energy: -1583.108 where: short stacking energy: -665.814 Base-Backbone interact. energy: -1.648 local terms energy: -683.155934 where: bonds (distance) C4'-P energy: -139.422 bonds (distance) P-C4' energy: -130.079 flat angles C4'-P-C4' energy: -131.229 flat angles P-C4'-P energy: -104.897 tors. eta vs tors. theta energy: -177.528 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: 6, replica: 7 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -2183.654286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.654286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.298019 (E_RNA) where: Base-Base interactions energy: -1529.969 where: short stacking energy: -639.907 Base-Backbone interact. energy: -3.276 local terms energy: -653.052602 where: bonds (distance) C4'-P energy: -119.795 bonds (distance) P-C4' energy: -135.033 flat angles C4'-P-C4' energy: -149.503 flat angles P-C4'-P energy: -81.348 tors. eta vs tors. theta energy: -167.375 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: 10 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -2195.730654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.730654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.249062 (E_RNA) where: Base-Base interactions energy: -1510.466 where: short stacking energy: -636.384 Base-Backbone interact. energy: -7.178 local terms energy: -681.604458 where: bonds (distance) C4'-P energy: -113.417 bonds (distance) P-C4' energy: -132.044 flat angles C4'-P-C4' energy: -157.363 flat angles P-C4'-P energy: -89.728 tors. eta vs tors. theta energy: -189.054 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -2030.234255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.234255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.771625 (E_RNA) where: Base-Base interactions energy: -1431.045 where: short stacking energy: -589.767 Base-Backbone interact. energy: 0.137 local terms energy: -605.863754 where: bonds (distance) C4'-P energy: -123.908 bonds (distance) P-C4' energy: -121.059 flat angles C4'-P-C4' energy: -148.257 flat angles P-C4'-P energy: -68.764 tors. eta vs tors. theta energy: -143.875 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1981.469071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.469071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.051494 (E_RNA) where: Base-Base interactions energy: -1375.669 where: short stacking energy: -568.947 Base-Backbone interact. energy: -3.138 local terms energy: -605.244360 where: bonds (distance) C4'-P energy: -112.596 bonds (distance) P-C4' energy: -123.632 flat angles C4'-P-C4' energy: -131.053 flat angles P-C4'-P energy: -87.266 tors. eta vs tors. theta energy: -150.699 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: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1852.385908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.385908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.902934 (E_RNA) where: Base-Base interactions energy: -1278.674 where: short stacking energy: -519.847 Base-Backbone interact. energy: -2.991 local terms energy: -577.238313 where: bonds (distance) C4'-P energy: -108.865 bonds (distance) P-C4' energy: -116.611 flat angles C4'-P-C4' energy: -125.182 flat angles P-C4'-P energy: -90.772 tors. eta vs tors. theta energy: -135.808 Dist. restrs. and SS energy: 6.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2685.551854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.551854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.153552 (E_RNA) where: Base-Base interactions energy: -1878.864 where: short stacking energy: -783.502 Base-Backbone interact. energy: -2.341 local terms energy: -809.948947 where: bonds (distance) C4'-P energy: -147.493 bonds (distance) P-C4' energy: -154.479 flat angles C4'-P-C4' energy: -172.070 flat angles P-C4'-P energy: -113.862 tors. eta vs tors. theta energy: -222.045 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2569.429885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.429885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.220658 (E_RNA) where: Base-Base interactions energy: -1761.875 where: short stacking energy: -780.779 Base-Backbone interact. energy: -3.973 local terms energy: -806.372379 where: bonds (distance) C4'-P energy: -140.398 bonds (distance) P-C4' energy: -145.489 flat angles C4'-P-C4' energy: -174.549 flat angles P-C4'-P energy: -115.910 tors. eta vs tors. theta energy: -230.026 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: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2535.671680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.671680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.818696 (E_RNA) where: Base-Base interactions energy: -1735.761 where: short stacking energy: -759.216 Base-Backbone interact. energy: -6.342 local terms energy: -795.715813 where: bonds (distance) C4'-P energy: -145.575 bonds (distance) P-C4' energy: -139.525 flat angles C4'-P-C4' energy: -178.778 flat angles P-C4'-P energy: -117.289 tors. eta vs tors. theta energy: -214.549 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: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -2375.759915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.759915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.294855 (E_RNA) where: Base-Base interactions energy: -1656.959 where: short stacking energy: -697.113 Base-Backbone interact. energy: -1.294 local terms energy: -722.042180 where: bonds (distance) C4'-P energy: -118.962 bonds (distance) P-C4' energy: -122.579 flat angles C4'-P-C4' energy: -170.974 flat angles P-C4'-P energy: -111.003 tors. eta vs tors. theta energy: -198.524 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: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -2259.729625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.729625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.324968 (E_RNA) where: Base-Base interactions energy: -1568.172 where: short stacking energy: -626.332 Base-Backbone interact. energy: -2.926 local terms energy: -690.226408 where: bonds (distance) C4'-P energy: -129.048 bonds (distance) P-C4' energy: -129.822 flat angles C4'-P-C4' energy: -153.222 flat angles P-C4'-P energy: -103.845 tors. eta vs tors. theta energy: -174.289 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: 111 Temperature: 1.150000 Total energy: -2192.293585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.293585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.357426 (E_RNA) where: Base-Base interactions energy: -1523.935 where: short stacking energy: -626.896 Base-Backbone interact. energy: -1.530 local terms energy: -669.893270 where: bonds (distance) C4'-P energy: -125.464 bonds (distance) P-C4' energy: -130.308 flat angles C4'-P-C4' energy: -147.248 flat angles P-C4'-P energy: -82.929 tors. eta vs tors. theta energy: -183.945 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -2162.549896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.549896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2167.466606 (E_RNA) where: Base-Base interactions energy: -1486.742 where: short stacking energy: -639.940 Base-Backbone interact. energy: -0.119 local terms energy: -680.605462 where: bonds (distance) C4'-P energy: -132.650 bonds (distance) P-C4' energy: -130.040 flat angles C4'-P-C4' energy: -144.193 flat angles P-C4'-P energy: -90.343 tors. eta vs tors. theta energy: -183.379 Dist. restrs. and SS energy: 4.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -2029.880415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.880415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.668585 (E_RNA) where: Base-Base interactions energy: -1407.069 where: short stacking energy: -558.064 Base-Backbone interact. energy: -3.993 local terms energy: -621.606261 where: bonds (distance) C4'-P energy: -115.964 bonds (distance) P-C4' energy: -139.792 flat angles C4'-P-C4' energy: -131.930 flat angles P-C4'-P energy: -88.230 tors. eta vs tors. theta energy: -145.689 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: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1944.448142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.448142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.238484 (E_RNA) where: Base-Base interactions energy: -1372.341 where: short stacking energy: -553.260 Base-Backbone interact. energy: -0.690 local terms energy: -573.207896 where: bonds (distance) C4'-P energy: -99.239 bonds (distance) P-C4' energy: -120.243 flat angles C4'-P-C4' energy: -133.465 flat angles P-C4'-P energy: -75.735 tors. eta vs tors. theta energy: -144.526 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: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1823.335692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.335692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.239709 (E_RNA) where: Base-Base interactions energy: -1255.088 where: short stacking energy: -533.831 Base-Backbone interact. energy: 3.922 local terms energy: -583.073242 where: bonds (distance) C4'-P energy: -131.018 bonds (distance) P-C4' energy: -122.427 flat angles C4'-P-C4' energy: -132.712 flat angles P-C4'-P energy: -69.797 tors. eta vs tors. theta energy: -127.119 Dist. restrs. and SS energy: 10.904 (S_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: 112 Temperature: 0.900000 Total energy: -2692.283483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.283483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.811751 (E_RNA) where: Base-Base interactions energy: -1896.221 where: short stacking energy: -788.381 Base-Backbone interact. energy: 0.006 local terms energy: -798.596259 where: bonds (distance) C4'-P energy: -152.141 bonds (distance) P-C4' energy: -150.308 flat angles C4'-P-C4' energy: -159.582 flat angles P-C4'-P energy: -105.316 tors. eta vs tors. theta energy: -231.249 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2550.116218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.116218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.561536 (E_RNA) where: Base-Base interactions energy: -1763.854 where: short stacking energy: -766.953 Base-Backbone interact. energy: -3.824 local terms energy: -784.883403 where: bonds (distance) C4'-P energy: -135.061 bonds (distance) P-C4' energy: -152.409 flat angles C4'-P-C4' energy: -166.349 flat angles P-C4'-P energy: -112.743 tors. eta vs tors. theta energy: -218.320 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: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2575.891952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.891952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.641880 (E_RNA) where: Base-Base interactions energy: -1796.163 where: short stacking energy: -760.930 Base-Backbone interact. energy: -2.762 local terms energy: -779.717236 where: bonds (distance) C4'-P energy: -148.211 bonds (distance) P-C4' energy: -131.545 flat angles C4'-P-C4' energy: -164.845 flat angles P-C4'-P energy: -114.600 tors. eta vs tors. theta energy: -220.516 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: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2390.602157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.602157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.885503 (E_RNA) where: Base-Base interactions energy: -1631.960 where: short stacking energy: -690.008 Base-Backbone interact. energy: 0.775 local terms energy: -760.700704 where: bonds (distance) C4'-P energy: -144.062 bonds (distance) P-C4' energy: -123.708 flat angles C4'-P-C4' energy: -168.480 flat angles P-C4'-P energy: -118.907 tors. eta vs tors. theta energy: -205.544 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -2221.140468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.140468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.161402 (E_RNA) where: Base-Base interactions energy: -1534.179 where: short stacking energy: -638.411 Base-Backbone interact. energy: -4.644 local terms energy: -685.338300 where: bonds (distance) C4'-P energy: -125.290 bonds (distance) P-C4' energy: -141.300 flat angles C4'-P-C4' energy: -159.879 flat angles P-C4'-P energy: -96.253 tors. eta vs tors. theta energy: -162.617 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -2160.909550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.909550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.829845 (E_RNA) where: Base-Base interactions energy: -1488.012 where: short stacking energy: -632.643 Base-Backbone interact. energy: -1.867 local terms energy: -673.951511 where: bonds (distance) C4'-P energy: -125.626 bonds (distance) P-C4' energy: -129.145 flat angles C4'-P-C4' energy: -141.786 flat angles P-C4'-P energy: -100.289 tors. eta vs tors. theta energy: -177.106 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: 7, replica: 10 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -2129.808978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.808978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.361702 (E_RNA) where: Base-Base interactions energy: -1458.612 where: short stacking energy: -598.179 Base-Backbone interact. energy: 7.667 local terms energy: -683.417122 where: bonds (distance) C4'-P energy: -124.854 bonds (distance) P-C4' energy: -141.053 flat angles C4'-P-C4' energy: -144.369 flat angles P-C4'-P energy: -111.025 tors. eta vs tors. theta energy: -162.117 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: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1996.234639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.234639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.024853 (E_RNA) where: Base-Base interactions energy: -1396.195 where: short stacking energy: -557.138 Base-Backbone interact. energy: 6.017 local terms energy: -617.846870 where: bonds (distance) C4'-P energy: -129.946 bonds (distance) P-C4' energy: -126.584 flat angles C4'-P-C4' energy: -139.133 flat angles P-C4'-P energy: -84.309 tors. eta vs tors. theta energy: -137.874 Dist. restrs. and SS energy: 11.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1960.053801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.053801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.753461 (E_RNA) where: Base-Base interactions energy: -1368.384 where: short stacking energy: -547.833 Base-Backbone interact. energy: 5.236 local terms energy: -599.604932 where: bonds (distance) C4'-P energy: -116.381 bonds (distance) P-C4' energy: -117.725 flat angles C4'-P-C4' energy: -143.870 flat angles P-C4'-P energy: -75.171 tors. eta vs tors. theta energy: -146.458 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1841.165513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.165513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.084183 (E_RNA) where: Base-Base interactions energy: -1275.144 where: short stacking energy: -513.571 Base-Backbone interact. energy: 2.392 local terms energy: -579.332333 where: bonds (distance) C4'-P energy: -123.082 bonds (distance) P-C4' energy: -110.475 flat angles C4'-P-C4' energy: -138.220 flat angles P-C4'-P energy: -85.060 tors. eta vs tors. theta energy: -122.496 Dist. restrs. and SS energy: 10.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2698.246433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.246433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.634794 (E_RNA) where: Base-Base interactions energy: -1873.412 where: short stacking energy: -764.044 Base-Backbone interact. energy: -4.069 local terms energy: -823.154338 where: bonds (distance) C4'-P energy: -145.915 bonds (distance) P-C4' energy: -157.812 flat angles C4'-P-C4' energy: -175.493 flat angles P-C4'-P energy: -107.708 tors. eta vs tors. theta energy: -236.226 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2570.702110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.702110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.547986 (E_RNA) where: Base-Base interactions energy: -1781.255 where: short stacking energy: -757.560 Base-Backbone interact. energy: -2.860 local terms energy: -788.433004 where: bonds (distance) C4'-P energy: -139.436 bonds (distance) P-C4' energy: -148.148 flat angles C4'-P-C4' energy: -170.512 flat angles P-C4'-P energy: -106.743 tors. eta vs tors. theta energy: -223.594 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2536.267632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.267632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.830971 (E_RNA) where: Base-Base interactions energy: -1755.322 where: short stacking energy: -726.247 Base-Backbone interact. energy: -1.487 local terms energy: -781.021697 where: bonds (distance) C4'-P energy: -147.373 bonds (distance) P-C4' energy: -138.749 flat angles C4'-P-C4' energy: -161.264 flat angles P-C4'-P energy: -113.613 tors. eta vs tors. theta energy: -220.023 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -2337.779341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.779341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.975178 (E_RNA) where: Base-Base interactions energy: -1609.482 where: short stacking energy: -670.174 Base-Backbone interact. energy: 0.663 local terms energy: -731.156040 where: bonds (distance) C4'-P energy: -140.111 bonds (distance) P-C4' energy: -131.088 flat angles C4'-P-C4' energy: -168.119 flat angles P-C4'-P energy: -101.731 tors. eta vs tors. theta energy: -190.108 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -2321.119292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.119292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.488547 (E_RNA) where: Base-Base interactions energy: -1618.878 where: short stacking energy: -687.930 Base-Backbone interact. energy: -2.844 local terms energy: -702.766056 where: bonds (distance) C4'-P energy: -126.333 bonds (distance) P-C4' energy: -127.338 flat angles C4'-P-C4' energy: -156.499 flat angles P-C4'-P energy: -101.637 tors. eta vs tors. theta energy: -190.959 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -2167.174204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.174204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2169.751001 (E_RNA) where: Base-Base interactions energy: -1502.209 where: short stacking energy: -619.166 Base-Backbone interact. energy: 1.103 local terms energy: -668.645059 where: bonds (distance) C4'-P energy: -137.515 bonds (distance) P-C4' energy: -133.884 flat angles C4'-P-C4' energy: -139.883 flat angles P-C4'-P energy: -92.496 tors. eta vs tors. theta energy: -164.867 Dist. restrs. and SS energy: 2.577 (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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -2112.010848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.010848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.642036 (E_RNA) where: Base-Base interactions energy: -1467.402 where: short stacking energy: -580.683 Base-Backbone interact. energy: 7.417 local terms energy: -654.656740 where: bonds (distance) C4'-P energy: -121.600 bonds (distance) P-C4' energy: -135.594 flat angles C4'-P-C4' energy: -141.028 flat angles P-C4'-P energy: -86.094 tors. eta vs tors. theta energy: -170.341 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: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -2031.510319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.510319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.029923 (E_RNA) where: Base-Base interactions energy: -1419.784 where: short stacking energy: -596.616 Base-Backbone interact. energy: -0.357 local terms energy: -615.888920 where: bonds (distance) C4'-P energy: -117.574 bonds (distance) P-C4' energy: -119.734 flat angles C4'-P-C4' energy: -134.042 flat angles P-C4'-P energy: -82.497 tors. eta vs tors. theta energy: -162.042 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1936.757228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.757228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.160886 (E_RNA) where: Base-Base interactions energy: -1337.641 where: short stacking energy: -532.287 Base-Backbone interact. energy: -3.480 local terms energy: -599.039216 where: bonds (distance) C4'-P energy: -86.478 bonds (distance) P-C4' energy: -138.196 flat angles C4'-P-C4' energy: -138.234 flat angles P-C4'-P energy: -96.130 tors. eta vs tors. theta energy: -140.002 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1835.065428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.065428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.107019 (E_RNA) where: Base-Base interactions energy: -1253.537 where: short stacking energy: -520.610 Base-Backbone interact. energy: 4.336 local terms energy: -594.906649 where: bonds (distance) C4'-P energy: -126.969 bonds (distance) P-C4' energy: -118.306 flat angles C4'-P-C4' energy: -132.622 flat angles P-C4'-P energy: -67.814 tors. eta vs tors. theta energy: -149.195 Dist. restrs. and SS energy: 9.042 (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: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2666.531039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.531039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.921065 (E_RNA) where: Base-Base interactions energy: -1825.538 where: short stacking energy: -784.742 Base-Backbone interact. energy: -6.090 local terms energy: -840.293480 where: bonds (distance) C4'-P energy: -147.786 bonds (distance) P-C4' energy: -156.510 flat angles C4'-P-C4' energy: -183.171 flat angles P-C4'-P energy: -115.983 tors. eta vs tors. theta energy: -236.844 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2540.931209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.931209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.784575 (E_RNA) where: Base-Base interactions energy: -1765.845 where: short stacking energy: -758.784 Base-Backbone interact. energy: -2.718 local terms energy: -774.221999 where: bonds (distance) C4'-P energy: -135.415 bonds (distance) P-C4' energy: -129.424 flat angles C4'-P-C4' energy: -174.263 flat angles P-C4'-P energy: -118.427 tors. eta vs tors. theta energy: -216.693 Dist. restrs. and SS energy: 1.853 (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: 114 Temperature: 1.000000 Total energy: -2504.950733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.950733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.646351 (E_RNA) where: Base-Base interactions energy: -1731.185 where: short stacking energy: -716.432 Base-Backbone interact. energy: 6.083 local terms energy: -781.545027 where: bonds (distance) C4'-P energy: -148.407 bonds (distance) P-C4' energy: -135.819 flat angles C4'-P-C4' energy: -172.100 flat angles P-C4'-P energy: -108.680 tors. eta vs tors. theta energy: -216.540 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: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -2382.128181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.128181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.666980 (E_RNA) where: Base-Base interactions energy: -1657.628 where: short stacking energy: -687.980 Base-Backbone interact. energy: -2.310 local terms energy: -724.729729 where: bonds (distance) C4'-P energy: -138.591 bonds (distance) P-C4' energy: -132.130 flat angles C4'-P-C4' energy: -166.000 flat angles P-C4'-P energy: -101.094 tors. eta vs tors. theta energy: -186.914 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -2288.636515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.636515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.203654 (E_RNA) where: Base-Base interactions energy: -1565.052 where: short stacking energy: -661.350 Base-Backbone interact. energy: -3.055 local terms energy: -723.097307 where: bonds (distance) C4'-P energy: -129.761 bonds (distance) P-C4' energy: -136.265 flat angles C4'-P-C4' energy: -154.885 flat angles P-C4'-P energy: -109.162 tors. eta vs tors. theta energy: -193.024 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: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -2187.033505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.033505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.442903 (E_RNA) where: Base-Base interactions energy: -1509.982 where: short stacking energy: -618.556 Base-Backbone interact. energy: -0.416 local terms energy: -679.044598 where: bonds (distance) C4'-P energy: -131.193 bonds (distance) P-C4' energy: -125.243 flat angles C4'-P-C4' energy: -158.629 flat angles P-C4'-P energy: -99.116 tors. eta vs tors. theta energy: -164.863 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: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -2111.073455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.073455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.843418 (E_RNA) where: Base-Base interactions energy: -1458.646 where: short stacking energy: -593.373 Base-Backbone interact. energy: -0.320 local terms energy: -653.878104 where: bonds (distance) C4'-P energy: -123.324 bonds (distance) P-C4' energy: -122.070 flat angles C4'-P-C4' energy: -149.146 flat angles P-C4'-P energy: -106.992 tors. eta vs tors. theta energy: -152.346 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: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -2073.248116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.248116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.026631 (E_RNA) where: Base-Base interactions energy: -1421.718 where: short stacking energy: -591.769 Base-Backbone interact. energy: 0.580 local terms energy: -654.888623 where: bonds (distance) C4'-P energy: -125.651 bonds (distance) P-C4' energy: -138.117 flat angles C4'-P-C4' energy: -141.224 flat angles P-C4'-P energy: -93.377 tors. eta vs tors. theta energy: -156.519 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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1948.316233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.316233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.573650 (E_RNA) where: Base-Base interactions energy: -1380.758 where: short stacking energy: -555.766 Base-Backbone interact. energy: -4.236 local terms energy: -566.579949 where: bonds (distance) C4'-P energy: -111.071 bonds (distance) P-C4' energy: -121.240 flat angles C4'-P-C4' energy: -132.442 flat angles P-C4'-P energy: -74.321 tors. eta vs tors. theta energy: -127.506 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: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1805.439049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.439049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.916321 (E_RNA) where: Base-Base interactions energy: -1242.125 where: short stacking energy: -519.873 Base-Backbone interact. energy: -3.971 local terms energy: -570.820528 where: bonds (distance) C4'-P energy: -122.404 bonds (distance) P-C4' energy: -104.987 flat angles C4'-P-C4' energy: -122.852 flat angles P-C4'-P energy: -89.685 tors. eta vs tors. theta energy: -130.892 Dist. restrs. and SS energy: 11.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2670.250360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.250360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.278192 (E_RNA) where: Base-Base interactions energy: -1828.529 where: short stacking energy: -777.512 Base-Backbone interact. energy: -6.955 local terms energy: -836.794858 where: bonds (distance) C4'-P energy: -153.455 bonds (distance) P-C4' energy: -162.569 flat angles C4'-P-C4' energy: -173.133 flat angles P-C4'-P energy: -117.067 tors. eta vs tors. theta energy: -230.572 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2609.306338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.306338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.089530 (E_RNA) where: Base-Base interactions energy: -1795.118 where: short stacking energy: -746.362 Base-Backbone interact. energy: -0.602 local terms energy: -816.369713 where: bonds (distance) C4'-P energy: -154.213 bonds (distance) P-C4' energy: -153.955 flat angles C4'-P-C4' energy: -170.487 flat angles P-C4'-P energy: -112.961 tors. eta vs tors. theta energy: -224.753 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: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2448.421222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.421222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.628342 (E_RNA) where: Base-Base interactions energy: -1688.787 where: short stacking energy: -719.274 Base-Backbone interact. energy: -1.202 local terms energy: -759.639384 where: bonds (distance) C4'-P energy: -144.742 bonds (distance) P-C4' energy: -143.943 flat angles C4'-P-C4' energy: -149.613 flat angles P-C4'-P energy: -103.900 tors. eta vs tors. theta energy: -217.441 Dist. restrs. and SS energy: 1.207 (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: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -2341.427106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.427106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2344.065766 (E_RNA) where: Base-Base interactions energy: -1585.165 where: short stacking energy: -656.476 Base-Backbone interact. energy: -3.960 local terms energy: -754.941082 where: bonds (distance) C4'-P energy: -137.336 bonds (distance) P-C4' energy: -146.009 flat angles C4'-P-C4' energy: -169.497 flat angles P-C4'-P energy: -120.253 tors. eta vs tors. theta energy: -181.845 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: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -2225.437945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.437945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.675774 (E_RNA) where: Base-Base interactions energy: -1571.987 where: short stacking energy: -652.121 Base-Backbone interact. energy: -2.963 local terms energy: -652.725799 where: bonds (distance) C4'-P energy: -133.820 bonds (distance) P-C4' energy: -119.649 flat angles C4'-P-C4' energy: -143.960 flat angles P-C4'-P energy: -83.044 tors. eta vs tors. theta energy: -172.252 Dist. restrs. and SS energy: 2.238 (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: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -2209.082489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.082489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.486180 (E_RNA) where: Base-Base interactions energy: -1518.461 where: short stacking energy: -631.224 Base-Backbone interact. energy: -2.926 local terms energy: -691.099969 where: bonds (distance) C4'-P energy: -130.402 bonds (distance) P-C4' energy: -134.013 flat angles C4'-P-C4' energy: -143.135 flat angles P-C4'-P energy: -104.167 tors. eta vs tors. theta energy: -179.382 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -2087.505149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.505149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.873663 (E_RNA) where: Base-Base interactions energy: -1435.421 where: short stacking energy: -600.128 Base-Backbone interact. energy: -1.838 local terms energy: -656.614661 where: bonds (distance) C4'-P energy: -124.546 bonds (distance) P-C4' energy: -116.275 flat angles C4'-P-C4' energy: -145.920 flat angles P-C4'-P energy: -105.677 tors. eta vs tors. theta energy: -164.197 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -2051.754306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.754306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.600412 (E_RNA) where: Base-Base interactions energy: -1393.817 where: short stacking energy: -579.870 Base-Backbone interact. energy: -1.787 local terms energy: -658.996740 where: bonds (distance) C4'-P energy: -120.332 bonds (distance) P-C4' energy: -130.882 flat angles C4'-P-C4' energy: -150.361 flat angles P-C4'-P energy: -92.168 tors. eta vs tors. theta energy: -165.254 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1979.583229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.583229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.978644 (E_RNA) where: Base-Base interactions energy: -1372.586 where: short stacking energy: -552.803 Base-Backbone interact. energy: -3.286 local terms energy: -608.106884 where: bonds (distance) C4'-P energy: -115.992 bonds (distance) P-C4' energy: -121.539 flat angles C4'-P-C4' energy: -130.305 flat angles P-C4'-P energy: -85.994 tors. eta vs tors. theta energy: -154.277 Dist. restrs. and SS energy: 4.395 (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: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1854.530984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.530984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.630482 (E_RNA) where: Base-Base interactions energy: -1323.350 where: short stacking energy: -549.270 Base-Backbone interact. energy: -0.806 local terms energy: -536.474579 where: bonds (distance) C4'-P energy: -121.719 bonds (distance) P-C4' energy: -86.487 flat angles C4'-P-C4' energy: -134.115 flat angles P-C4'-P energy: -62.105 tors. eta vs tors. theta energy: -132.050 Dist. restrs. and SS energy: 6.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2665.848581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.848581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.610626 (E_RNA) where: Base-Base interactions energy: -1865.469 where: short stacking energy: -784.531 Base-Backbone interact. energy: 0.436 local terms energy: -803.577212 where: bonds (distance) C4'-P energy: -141.778 bonds (distance) P-C4' energy: -149.238 flat angles C4'-P-C4' energy: -174.427 flat angles P-C4'-P energy: -112.186 tors. eta vs tors. theta energy: -225.949 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: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2610.179892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.179892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.289234 (E_RNA) where: Base-Base interactions energy: -1822.091 where: short stacking energy: -769.493 Base-Backbone interact. energy: -4.311 local terms energy: -784.887801 where: bonds (distance) C4'-P energy: -150.332 bonds (distance) P-C4' energy: -143.894 flat angles C4'-P-C4' energy: -169.144 flat angles P-C4'-P energy: -104.018 tors. eta vs tors. theta energy: -217.500 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2474.481127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.481127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.592846 (E_RNA) where: Base-Base interactions energy: -1716.809 where: short stacking energy: -727.992 Base-Backbone interact. energy: -2.112 local terms energy: -757.671344 where: bonds (distance) C4'-P energy: -143.615 bonds (distance) P-C4' energy: -146.842 flat angles C4'-P-C4' energy: -168.264 flat angles P-C4'-P energy: -101.973 tors. eta vs tors. theta energy: -196.977 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -2366.121070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.121070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.909770 (E_RNA) where: Base-Base interactions energy: -1650.891 where: short stacking energy: -673.778 Base-Backbone interact. energy: -2.095 local terms energy: -715.923007 where: bonds (distance) C4'-P energy: -149.779 bonds (distance) P-C4' energy: -118.906 flat angles C4'-P-C4' energy: -163.992 flat angles P-C4'-P energy: -95.025 tors. eta vs tors. theta energy: -188.222 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -2243.902854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.902854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.262838 (E_RNA) where: Base-Base interactions energy: -1573.234 where: short stacking energy: -646.954 Base-Backbone interact. energy: -3.763 local terms energy: -668.266356 where: bonds (distance) C4'-P energy: -127.216 bonds (distance) P-C4' energy: -120.694 flat angles C4'-P-C4' energy: -159.346 flat angles P-C4'-P energy: -96.292 tors. eta vs tors. theta energy: -164.718 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: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -2209.571628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.571628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.053420 (E_RNA) where: Base-Base interactions energy: -1542.693 where: short stacking energy: -636.260 Base-Backbone interact. energy: -0.293 local terms energy: -669.067491 where: bonds (distance) C4'-P energy: -121.051 bonds (distance) P-C4' energy: -113.384 flat angles C4'-P-C4' energy: -156.265 flat angles P-C4'-P energy: -98.375 tors. eta vs tors. theta energy: -179.993 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: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -2093.997205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.997205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.142778 (E_RNA) where: Base-Base interactions energy: -1462.270 where: short stacking energy: -619.266 Base-Backbone interact. energy: -3.074 local terms energy: -632.798904 where: bonds (distance) C4'-P energy: -127.116 bonds (distance) P-C4' energy: -128.052 flat angles C4'-P-C4' energy: -134.315 flat angles P-C4'-P energy: -81.554 tors. eta vs tors. theta energy: -161.763 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: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -2067.385388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.385388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.735363 (E_RNA) where: Base-Base interactions energy: -1436.979 where: short stacking energy: -609.899 Base-Backbone interact. energy: 1.983 local terms energy: -634.739075 where: bonds (distance) C4'-P energy: -113.417 bonds (distance) P-C4' energy: -118.614 flat angles C4'-P-C4' energy: -148.047 flat angles P-C4'-P energy: -93.033 tors. eta vs tors. theta energy: -161.627 Dist. restrs. and SS energy: 2.350 (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: 9 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1985.395081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.395081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.826680 (E_RNA) where: Base-Base interactions energy: -1396.106 where: short stacking energy: -569.293 Base-Backbone interact. energy: -1.333 local terms energy: -590.387021 where: bonds (distance) C4'-P energy: -117.744 bonds (distance) P-C4' energy: -106.556 flat angles C4'-P-C4' energy: -129.599 flat angles P-C4'-P energy: -70.800 tors. eta vs tors. theta energy: -165.689 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1827.753267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.753267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.726103 (E_RNA) where: Base-Base interactions energy: -1313.873 where: short stacking energy: -543.516 Base-Backbone interact. energy: 0.278 local terms energy: -522.131435 where: bonds (distance) C4'-P energy: -87.120 bonds (distance) P-C4' energy: -99.542 flat angles C4'-P-C4' energy: -125.688 flat angles P-C4'-P energy: -80.557 tors. eta vs tors. theta energy: -129.226 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: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2653.085488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.085488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.835228 (E_RNA) where: Base-Base interactions energy: -1830.159 where: short stacking energy: -798.105 Base-Backbone interact. energy: -5.124 local terms energy: -821.552419 where: bonds (distance) C4'-P energy: -160.598 bonds (distance) P-C4' energy: -153.342 flat angles C4'-P-C4' energy: -169.720 flat angles P-C4'-P energy: -112.130 tors. eta vs tors. theta energy: -225.762 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: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2655.966549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.966549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2657.624013 (E_RNA) where: Base-Base interactions energy: -1865.700 where: short stacking energy: -773.215 Base-Backbone interact. energy: -1.636 local terms energy: -790.287792 where: bonds (distance) C4'-P energy: -132.315 bonds (distance) P-C4' energy: -149.604 flat angles C4'-P-C4' energy: -173.178 flat angles P-C4'-P energy: -117.050 tors. eta vs tors. theta energy: -218.141 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2470.406694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.406694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2472.067555 (E_RNA) where: Base-Base interactions energy: -1699.172 where: short stacking energy: -727.689 Base-Backbone interact. energy: -6.386 local terms energy: -766.509041 where: bonds (distance) C4'-P energy: -154.118 bonds (distance) P-C4' energy: -128.912 flat angles C4'-P-C4' energy: -153.756 flat angles P-C4'-P energy: -113.921 tors. eta vs tors. theta energy: -215.802 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -2382.730545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.730545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.372505 (E_RNA) where: Base-Base interactions energy: -1657.278 where: short stacking energy: -693.306 Base-Backbone interact. energy: -0.316 local terms energy: -728.778089 where: bonds (distance) C4'-P energy: -127.940 bonds (distance) P-C4' energy: -142.482 flat angles C4'-P-C4' energy: -160.726 flat angles P-C4'-P energy: -106.682 tors. eta vs tors. theta energy: -190.948 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -2248.916603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.916603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.032261 (E_RNA) where: Base-Base interactions energy: -1546.813 where: short stacking energy: -673.741 Base-Backbone interact. energy: -3.175 local terms energy: -702.043766 where: bonds (distance) C4'-P energy: -128.615 bonds (distance) P-C4' energy: -134.134 flat angles C4'-P-C4' energy: -162.539 flat angles P-C4'-P energy: -85.659 tors. eta vs tors. theta energy: -191.097 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: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -2231.788144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.788144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.435169 (E_RNA) where: Base-Base interactions energy: -1551.394 where: short stacking energy: -620.480 Base-Backbone interact. energy: -2.637 local terms energy: -681.403752 where: bonds (distance) C4'-P energy: -119.983 bonds (distance) P-C4' energy: -136.026 flat angles C4'-P-C4' energy: -135.302 flat angles P-C4'-P energy: -107.420 tors. eta vs tors. theta energy: -182.673 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: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -2111.391005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.391005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.614469 (E_RNA) where: Base-Base interactions energy: -1475.022 where: short stacking energy: -558.934 Base-Backbone interact. energy: 3.157 local terms energy: -641.749994 where: bonds (distance) C4'-P energy: -131.098 bonds (distance) P-C4' energy: -129.244 flat angles C4'-P-C4' energy: -149.861 flat angles P-C4'-P energy: -91.725 tors. eta vs tors. theta energy: -139.823 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -2067.796829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.796829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.914765 (E_RNA) where: Base-Base interactions energy: -1433.646 where: short stacking energy: -623.573 Base-Backbone interact. energy: -3.884 local terms energy: -635.384305 where: bonds (distance) C4'-P energy: -115.923 bonds (distance) P-C4' energy: -121.029 flat angles C4'-P-C4' energy: -151.801 flat angles P-C4'-P energy: -81.402 tors. eta vs tors. theta energy: -165.229 Dist. restrs. and SS energy: 5.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1974.024770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.024770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.911874 (E_RNA) where: Base-Base interactions energy: -1416.860 where: short stacking energy: -568.953 Base-Backbone interact. energy: -1.926 local terms energy: -559.125540 where: bonds (distance) C4'-P energy: -96.191 bonds (distance) P-C4' energy: -111.091 flat angles C4'-P-C4' energy: -131.972 flat angles P-C4'-P energy: -74.154 tors. eta vs tors. theta energy: -145.717 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: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1856.858062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.858062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.953298 (E_RNA) where: Base-Base interactions energy: -1289.284 where: short stacking energy: -513.018 Base-Backbone interact. energy: -3.038 local terms energy: -573.631319 where: bonds (distance) C4'-P energy: -87.921 bonds (distance) P-C4' energy: -125.845 flat angles C4'-P-C4' energy: -125.750 flat angles P-C4'-P energy: -94.407 tors. eta vs tors. theta energy: -139.708 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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2675.943756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.943756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.096627 (E_RNA) where: Base-Base interactions energy: -1861.753 where: short stacking energy: -788.757 Base-Backbone interact. energy: -2.689 local terms energy: -816.654496 where: bonds (distance) C4'-P energy: -136.251 bonds (distance) P-C4' energy: -163.932 flat angles C4'-P-C4' energy: -174.181 flat angles P-C4'-P energy: -117.910 tors. eta vs tors. theta energy: -224.381 Dist. restrs. and SS energy: 5.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2630.119201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.119201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.994323 (E_RNA) where: Base-Base interactions energy: -1848.840 where: short stacking energy: -754.446 Base-Backbone interact. energy: -1.999 local terms energy: -781.155340 where: bonds (distance) C4'-P energy: -145.783 bonds (distance) P-C4' energy: -153.402 flat angles C4'-P-C4' energy: -149.099 flat angles P-C4'-P energy: -111.810 tors. eta vs tors. theta energy: -221.061 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2453.440305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.440305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.686545 (E_RNA) where: Base-Base interactions energy: -1695.005 where: short stacking energy: -695.623 Base-Backbone interact. energy: -4.483 local terms energy: -758.198849 where: bonds (distance) C4'-P energy: -129.799 bonds (distance) P-C4' energy: -153.269 flat angles C4'-P-C4' energy: -158.318 flat angles P-C4'-P energy: -114.463 tors. eta vs tors. theta energy: -202.349 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -2417.172928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.172928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.444242 (E_RNA) where: Base-Base interactions energy: -1660.788 where: short stacking energy: -721.050 Base-Backbone interact. energy: -2.757 local terms energy: -755.898732 where: bonds (distance) C4'-P energy: -142.716 bonds (distance) P-C4' energy: -140.609 flat angles C4'-P-C4' energy: -164.919 flat angles P-C4'-P energy: -99.018 tors. eta vs tors. theta energy: -208.637 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: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -2265.220395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.220395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.005751 (E_RNA) where: Base-Base interactions energy: -1547.882 where: short stacking energy: -632.560 Base-Backbone interact. energy: 2.615 local terms energy: -723.739077 where: bonds (distance) C4'-P energy: -139.966 bonds (distance) P-C4' energy: -145.952 flat angles C4'-P-C4' energy: -153.044 flat angles P-C4'-P energy: -105.125 tors. eta vs tors. theta energy: -179.652 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -2168.466965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.466965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.710812 (E_RNA) where: Base-Base interactions energy: -1520.201 where: short stacking energy: -628.051 Base-Backbone interact. energy: 0.520 local terms energy: -651.029358 where: bonds (distance) C4'-P energy: -105.931 bonds (distance) P-C4' energy: -126.983 flat angles C4'-P-C4' energy: -148.824 flat angles P-C4'-P energy: -98.161 tors. eta vs tors. theta energy: -171.130 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -2136.094504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.094504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.722458 (E_RNA) where: Base-Base interactions energy: -1492.954 where: short stacking energy: -632.977 Base-Backbone interact. energy: 1.674 local terms energy: -646.442852 where: bonds (distance) C4'-P energy: -124.575 bonds (distance) P-C4' energy: -96.935 flat angles C4'-P-C4' energy: -173.170 flat angles P-C4'-P energy: -92.787 tors. eta vs tors. theta energy: -158.976 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -2032.451191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.451191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.053715 (E_RNA) where: Base-Base interactions energy: -1430.891 where: short stacking energy: -582.308 Base-Backbone interact. energy: 1.176 local terms energy: -608.338587 where: bonds (distance) C4'-P energy: -90.316 bonds (distance) P-C4' energy: -144.236 flat angles C4'-P-C4' energy: -139.292 flat angles P-C4'-P energy: -78.469 tors. eta vs tors. theta energy: -156.025 Dist. restrs. and SS energy: 5.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1977.940753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.940753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.174325 (E_RNA) where: Base-Base interactions energy: -1403.397 where: short stacking energy: -550.234 Base-Backbone interact. energy: 5.912 local terms energy: -582.689418 where: bonds (distance) C4'-P energy: -117.694 bonds (distance) P-C4' energy: -103.608 flat angles C4'-P-C4' energy: -130.637 flat angles P-C4'-P energy: -89.888 tors. eta vs tors. theta energy: -140.862 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1822.405070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.405070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.304905 (E_RNA) where: Base-Base interactions energy: -1248.296 where: short stacking energy: -506.293 Base-Backbone interact. energy: 0.274 local terms energy: -580.282868 where: bonds (distance) C4'-P energy: -129.741 bonds (distance) P-C4' energy: -112.381 flat angles C4'-P-C4' energy: -128.407 flat angles P-C4'-P energy: -80.979 tors. eta vs tors. theta energy: -128.775 Dist. restrs. and SS energy: 5.900 (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: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2659.490026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.490026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.684571 (E_RNA) where: Base-Base interactions energy: -1859.462 where: short stacking energy: -788.080 Base-Backbone interact. energy: -4.952 local terms energy: -799.271086 where: bonds (distance) C4'-P energy: -132.901 bonds (distance) P-C4' energy: -146.679 flat angles C4'-P-C4' energy: -178.921 flat angles P-C4'-P energy: -108.942 tors. eta vs tors. theta energy: -231.828 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2621.982513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.982513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.557042 (E_RNA) where: Base-Base interactions energy: -1818.107 where: short stacking energy: -744.448 Base-Backbone interact. energy: -4.254 local terms energy: -801.196524 where: bonds (distance) C4'-P energy: -146.637 bonds (distance) P-C4' energy: -145.326 flat angles C4'-P-C4' energy: -166.366 flat angles P-C4'-P energy: -121.735 tors. eta vs tors. theta energy: -221.133 Dist. restrs. and SS energy: 1.575 (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: 119 Temperature: 1.000000 Total energy: -2467.658202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.658202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.695815 (E_RNA) where: Base-Base interactions energy: -1730.931 where: short stacking energy: -702.245 Base-Backbone interact. energy: -1.358 local terms energy: -743.406914 where: bonds (distance) C4'-P energy: -133.117 bonds (distance) P-C4' energy: -143.256 flat angles C4'-P-C4' energy: -160.611 flat angles P-C4'-P energy: -98.634 tors. eta vs tors. theta energy: -207.788 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: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -2401.184877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2401.184877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.605343 (E_RNA) where: Base-Base interactions energy: -1659.798 where: short stacking energy: -692.560 Base-Backbone interact. energy: -2.127 local terms energy: -741.680698 where: bonds (distance) C4'-P energy: -143.098 bonds (distance) P-C4' energy: -135.889 flat angles C4'-P-C4' energy: -161.142 flat angles P-C4'-P energy: -103.201 tors. eta vs tors. theta energy: -198.351 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: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -2309.658982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.658982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.947838 (E_RNA) where: Base-Base interactions energy: -1573.419 where: short stacking energy: -670.473 Base-Backbone interact. energy: -3.941 local terms energy: -733.587564 where: bonds (distance) C4'-P energy: -131.290 bonds (distance) P-C4' energy: -141.286 flat angles C4'-P-C4' energy: -165.177 flat angles P-C4'-P energy: -91.101 tors. eta vs tors. theta energy: -204.733 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -2254.856495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.856495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.173727 (E_RNA) where: Base-Base interactions energy: -1564.920 where: short stacking energy: -655.380 Base-Backbone interact. energy: 0.470 local terms energy: -692.723948 where: bonds (distance) C4'-P energy: -125.035 bonds (distance) P-C4' energy: -137.288 flat angles C4'-P-C4' energy: -146.373 flat angles P-C4'-P energy: -109.608 tors. eta vs tors. theta energy: -174.420 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: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -2124.370365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.370365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.280812 (E_RNA) where: Base-Base interactions energy: -1473.375 where: short stacking energy: -651.930 Base-Backbone interact. energy: 1.872 local terms energy: -656.777633 where: bonds (distance) C4'-P energy: -110.624 bonds (distance) P-C4' energy: -126.060 flat angles C4'-P-C4' energy: -149.807 flat angles P-C4'-P energy: -90.141 tors. eta vs tors. theta energy: -180.145 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -2066.647506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.647506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.991159 (E_RNA) where: Base-Base interactions energy: -1459.547 where: short stacking energy: -604.259 Base-Backbone interact. energy: -0.808 local terms energy: -611.636034 where: bonds (distance) C4'-P energy: -133.662 bonds (distance) P-C4' energy: -112.973 flat angles C4'-P-C4' energy: -130.117 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -154.889 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1976.154818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.154818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.032508 (E_RNA) where: Base-Base interactions energy: -1377.020 where: short stacking energy: -563.650 Base-Backbone interact. energy: 1.007 local terms energy: -604.018887 where: bonds (distance) C4'-P energy: -114.266 bonds (distance) P-C4' energy: -111.211 flat angles C4'-P-C4' energy: -143.904 flat angles P-C4'-P energy: -77.691 tors. eta vs tors. theta energy: -156.947 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1798.973820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.973820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.974366 (E_RNA) where: Base-Base interactions energy: -1246.737 where: short stacking energy: -481.034 Base-Backbone interact. energy: 1.598 local terms energy: -558.836030 where: bonds (distance) C4'-P energy: -126.033 bonds (distance) P-C4' energy: -128.006 flat angles C4'-P-C4' energy: -124.005 flat angles P-C4'-P energy: -58.157 tors. eta vs tors. theta energy: -122.634 Dist. restrs. and SS energy: 5.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2659.538361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.538361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.801643 (E_RNA) where: Base-Base interactions energy: -1861.370 where: short stacking energy: -755.225 Base-Backbone interact. energy: -2.772 local terms energy: -797.660051 where: bonds (distance) C4'-P energy: -133.540 bonds (distance) P-C4' energy: -159.062 flat angles C4'-P-C4' energy: -161.481 flat angles P-C4'-P energy: -118.560 tors. eta vs tors. theta energy: -225.017 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: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2600.939374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.939374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.134216 (E_RNA) where: Base-Base interactions energy: -1805.786 where: short stacking energy: -767.509 Base-Backbone interact. energy: -9.286 local terms energy: -792.062176 where: bonds (distance) C4'-P energy: -132.265 bonds (distance) P-C4' energy: -152.649 flat angles C4'-P-C4' energy: -173.603 flat angles P-C4'-P energy: -114.464 tors. eta vs tors. theta energy: -219.081 Dist. restrs. and SS energy: 6.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -2461.425100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.425100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.917234 (E_RNA) where: Base-Base interactions energy: -1698.860 where: short stacking energy: -712.510 Base-Backbone interact. energy: -1.794 local terms energy: -762.263600 where: bonds (distance) C4'-P energy: -133.568 bonds (distance) P-C4' energy: -153.390 flat angles C4'-P-C4' energy: -170.145 flat angles P-C4'-P energy: -97.474 tors. eta vs tors. theta energy: -207.687 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -2416.592461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.592461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.615394 (E_RNA) where: Base-Base interactions energy: -1661.618 where: short stacking energy: -711.592 Base-Backbone interact. energy: 1.239 local terms energy: -759.235449 where: bonds (distance) C4'-P energy: -128.106 bonds (distance) P-C4' energy: -141.870 flat angles C4'-P-C4' energy: -160.806 flat angles P-C4'-P energy: -126.246 tors. eta vs tors. theta energy: -202.208 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -2328.584869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.584869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.429416 (E_RNA) where: Base-Base interactions energy: -1634.282 where: short stacking energy: -692.570 Base-Backbone interact. energy: -2.032 local terms energy: -695.116228 where: bonds (distance) C4'-P energy: -113.993 bonds (distance) P-C4' energy: -125.433 flat angles C4'-P-C4' energy: -158.062 flat angles P-C4'-P energy: -100.900 tors. eta vs tors. theta energy: -196.728 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -2211.277568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.277568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.822048 (E_RNA) where: Base-Base interactions energy: -1543.914 where: short stacking energy: -657.277 Base-Backbone interact. energy: 3.643 local terms energy: -672.551325 where: bonds (distance) C4'-P energy: -114.511 bonds (distance) P-C4' energy: -136.591 flat angles C4'-P-C4' energy: -142.296 flat angles P-C4'-P energy: -95.831 tors. eta vs tors. theta energy: -183.323 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -2125.859253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.859253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.883192 (E_RNA) where: Base-Base interactions energy: -1456.442 where: short stacking energy: -624.365 Base-Backbone interact. energy: -3.343 local terms energy: -671.098073 where: bonds (distance) C4'-P energy: -130.547 bonds (distance) P-C4' energy: -123.257 flat angles C4'-P-C4' energy: -144.805 flat angles P-C4'-P energy: -100.184 tors. eta vs tors. theta energy: -172.306 Dist. restrs. and SS energy: 5.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -2096.828057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.828057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.070564 (E_RNA) where: Base-Base interactions energy: -1461.080 where: short stacking energy: -607.622 Base-Backbone interact. energy: 1.698 local terms energy: -641.688781 where: bonds (distance) C4'-P energy: -107.126 bonds (distance) P-C4' energy: -129.265 flat angles C4'-P-C4' energy: -138.214 flat angles P-C4'-P energy: -87.704 tors. eta vs tors. theta energy: -179.379 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: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -2035.418864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.418864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.482757 (E_RNA) where: Base-Base interactions energy: -1409.770 where: short stacking energy: -572.424 Base-Backbone interact. energy: -0.011 local terms energy: -629.702220 where: bonds (distance) C4'-P energy: -123.087 bonds (distance) P-C4' energy: -139.366 flat angles C4'-P-C4' energy: -142.182 flat angles P-C4'-P energy: -75.377 tors. eta vs tors. theta energy: -149.691 Dist. restrs. and SS energy: 4.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1873.467875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.467875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.931490 (E_RNA) where: Base-Base interactions energy: -1318.369 where: short stacking energy: -521.959 Base-Backbone interact. energy: 4.400 local terms energy: -567.962669 where: bonds (distance) C4'-P energy: -100.846 bonds (distance) P-C4' energy: -136.666 flat angles C4'-P-C4' energy: -115.771 flat angles P-C4'-P energy: -66.037 tors. eta vs tors. theta energy: -148.643 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: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2689.853043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.853043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.358629 (E_RNA) where: Base-Base interactions energy: -1880.059 where: short stacking energy: -785.428 Base-Backbone interact. energy: -5.293 local terms energy: -806.006890 where: bonds (distance) C4'-P energy: -134.253 bonds (distance) P-C4' energy: -154.189 flat angles C4'-P-C4' energy: -169.312 flat angles P-C4'-P energy: -115.047 tors. eta vs tors. theta energy: -233.205 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2579.911380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.911380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.364748 (E_RNA) where: Base-Base interactions energy: -1824.845 where: short stacking energy: -752.484 Base-Backbone interact. energy: -1.045 local terms energy: -758.474637 where: bonds (distance) C4'-P energy: -146.319 bonds (distance) P-C4' energy: -137.817 flat angles C4'-P-C4' energy: -153.980 flat angles P-C4'-P energy: -104.652 tors. eta vs tors. theta energy: -215.707 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: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2478.728359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.728359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.438824 (E_RNA) where: Base-Base interactions energy: -1722.483 where: short stacking energy: -719.439 Base-Backbone interact. energy: -0.603 local terms energy: -757.352956 where: bonds (distance) C4'-P energy: -130.529 bonds (distance) P-C4' energy: -138.498 flat angles C4'-P-C4' energy: -162.138 flat angles P-C4'-P energy: -116.052 tors. eta vs tors. theta energy: -210.135 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -2396.298339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.298339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.708099 (E_RNA) where: Base-Base interactions energy: -1650.472 where: short stacking energy: -706.042 Base-Backbone interact. energy: -2.107 local terms energy: -746.129734 where: bonds (distance) C4'-P energy: -132.930 bonds (distance) P-C4' energy: -141.690 flat angles C4'-P-C4' energy: -161.957 flat angles P-C4'-P energy: -107.212 tors. eta vs tors. theta energy: -202.341 Dist. restrs. and SS energy: 2.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -2325.191459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.191459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.800199 (E_RNA) where: Base-Base interactions energy: -1617.375 where: short stacking energy: -683.572 Base-Backbone interact. energy: 11.423 local terms energy: -722.848639 where: bonds (distance) C4'-P energy: -129.548 bonds (distance) P-C4' energy: -133.055 flat angles C4'-P-C4' energy: -155.820 flat angles P-C4'-P energy: -100.759 tors. eta vs tors. theta energy: -203.667 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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -2182.029896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.029896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.719840 (E_RNA) where: Base-Base interactions energy: -1513.947 where: short stacking energy: -614.397 Base-Backbone interact. energy: 3.662 local terms energy: -674.435659 where: bonds (distance) C4'-P energy: -137.466 bonds (distance) P-C4' energy: -122.815 flat angles C4'-P-C4' energy: -148.296 flat angles P-C4'-P energy: -92.644 tors. eta vs tors. theta energy: -173.216 Dist. restrs. and SS energy: 2.690 (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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -2121.894246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.894246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.506388 (E_RNA) where: Base-Base interactions energy: -1507.587 where: short stacking energy: -600.754 Base-Backbone interact. energy: -6.326 local terms energy: -614.592833 where: bonds (distance) C4'-P energy: -118.019 bonds (distance) P-C4' energy: -108.046 flat angles C4'-P-C4' energy: -133.691 flat angles P-C4'-P energy: -93.604 tors. eta vs tors. theta energy: -161.232 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: 8, replica: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -2014.446777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.446777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.978957 (E_RNA) where: Base-Base interactions energy: -1405.387 where: short stacking energy: -577.766 Base-Backbone interact. energy: -0.119 local terms energy: -616.473538 where: bonds (distance) C4'-P energy: -119.801 bonds (distance) P-C4' energy: -145.939 flat angles C4'-P-C4' energy: -144.572 flat angles P-C4'-P energy: -63.342 tors. eta vs tors. theta energy: -142.819 Dist. restrs. and SS energy: 7.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1992.246530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.246530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.108521 (E_RNA) where: Base-Base interactions energy: -1370.099 where: short stacking energy: -575.342 Base-Backbone interact. energy: -6.965 local terms energy: -618.044532 where: bonds (distance) C4'-P energy: -128.323 bonds (distance) P-C4' energy: -122.630 flat angles C4'-P-C4' energy: -135.702 flat angles P-C4'-P energy: -78.510 tors. eta vs tors. theta energy: -152.879 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: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1863.112820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.112820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.414339 (E_RNA) where: Base-Base interactions energy: -1315.850 where: short stacking energy: -504.849 Base-Backbone interact. energy: 1.365 local terms energy: -551.929216 where: bonds (distance) C4'-P energy: -107.279 bonds (distance) P-C4' energy: -99.133 flat angles C4'-P-C4' energy: -121.574 flat angles P-C4'-P energy: -97.508 tors. eta vs tors. theta energy: -126.435 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -2644.082030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.082030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.493506 (E_RNA) where: Base-Base interactions energy: -1830.828 where: short stacking energy: -763.930 Base-Backbone interact. energy: -1.397 local terms energy: -814.268456 where: bonds (distance) C4'-P energy: -152.716 bonds (distance) P-C4' energy: -147.413 flat angles C4'-P-C4' energy: -163.275 flat angles P-C4'-P energy: -121.763 tors. eta vs tors. theta energy: -229.102 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2593.582815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.582815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.600407 (E_RNA) where: Base-Base interactions energy: -1812.454 where: short stacking energy: -755.350 Base-Backbone interact. energy: -5.916 local terms energy: -778.230641 where: bonds (distance) C4'-P energy: -138.699 bonds (distance) P-C4' energy: -153.831 flat angles C4'-P-C4' energy: -166.470 flat angles P-C4'-P energy: -104.647 tors. eta vs tors. theta energy: -214.583 Dist. restrs. and SS energy: 3.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2433.484547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.484547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.048480 (E_RNA) where: Base-Base interactions energy: -1659.441 where: short stacking energy: -706.389 Base-Backbone interact. energy: -3.445 local terms energy: -774.162596 where: bonds (distance) C4'-P energy: -133.157 bonds (distance) P-C4' energy: -146.582 flat angles C4'-P-C4' energy: -164.308 flat angles P-C4'-P energy: -123.141 tors. eta vs tors. theta energy: -206.974 Dist. restrs. and SS energy: 3.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -2403.511960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.511960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.318534 (E_RNA) where: Base-Base interactions energy: -1657.740 where: short stacking energy: -707.167 Base-Backbone interact. energy: -1.895 local terms energy: -746.683124 where: bonds (distance) C4'-P energy: -133.192 bonds (distance) P-C4' energy: -141.949 flat angles C4'-P-C4' energy: -162.608 flat angles P-C4'-P energy: -104.398 tors. eta vs tors. theta energy: -204.536 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -2328.706224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.706224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.930486 (E_RNA) where: Base-Base interactions energy: -1636.064 where: short stacking energy: -688.167 Base-Backbone interact. energy: 2.358 local terms energy: -697.224748 where: bonds (distance) C4'-P energy: -130.044 bonds (distance) P-C4' energy: -121.813 flat angles C4'-P-C4' energy: -148.233 flat angles P-C4'-P energy: -103.913 tors. eta vs tors. theta energy: -193.223 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -2187.542398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.542398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.467987 (E_RNA) where: Base-Base interactions energy: -1514.243 where: short stacking energy: -648.148 Base-Backbone interact. energy: -4.848 local terms energy: -670.376756 where: bonds (distance) C4'-P energy: -133.464 bonds (distance) P-C4' energy: -138.538 flat angles C4'-P-C4' energy: -139.321 flat angles P-C4'-P energy: -87.440 tors. eta vs tors. theta energy: -171.615 Dist. restrs. and SS energy: 1.926 (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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -2166.599231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.599231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.523672 (E_RNA) where: Base-Base interactions energy: -1507.456 where: short stacking energy: -628.151 Base-Backbone interact. energy: 0.385 local terms energy: -661.452069 where: bonds (distance) C4'-P energy: -111.882 bonds (distance) P-C4' energy: -129.905 flat angles C4'-P-C4' energy: -142.088 flat angles P-C4'-P energy: -106.488 tors. eta vs tors. theta energy: -171.090 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -2034.112740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.112740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.959701 (E_RNA) where: Base-Base interactions energy: -1413.213 where: short stacking energy: -584.242 Base-Backbone interact. energy: -4.308 local terms energy: -618.438716 where: bonds (distance) C4'-P energy: -112.170 bonds (distance) P-C4' energy: -133.129 flat angles C4'-P-C4' energy: -136.719 flat angles P-C4'-P energy: -82.087 tors. eta vs tors. theta energy: -154.334 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: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1995.599291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.599291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.917228 (E_RNA) where: Base-Base interactions energy: -1400.527 where: short stacking energy: -586.456 Base-Backbone interact. energy: -2.384 local terms energy: -596.006263 where: bonds (distance) C4'-P energy: -127.713 bonds (distance) P-C4' energy: -124.634 flat angles C4'-P-C4' energy: -127.575 flat angles P-C4'-P energy: -77.923 tors. eta vs tors. theta energy: -138.162 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: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1829.927612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.927612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.745886 (E_RNA) where: Base-Base interactions energy: -1270.848 where: short stacking energy: -504.404 Base-Backbone interact. energy: -1.611 local terms energy: -568.287333 where: bonds (distance) C4'-P energy: -105.252 bonds (distance) P-C4' energy: -123.722 flat angles C4'-P-C4' energy: -115.618 flat angles P-C4'-P energy: -81.003 tors. eta vs tors. theta energy: -142.691 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: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2691.003407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.003407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.362951 (E_RNA) where: Base-Base interactions energy: -1885.419 where: short stacking energy: -809.844 Base-Backbone interact. energy: -0.742 local terms energy: -807.201269 where: bonds (distance) C4'-P energy: -138.227 bonds (distance) P-C4' energy: -152.901 flat angles C4'-P-C4' energy: -173.173 flat angles P-C4'-P energy: -112.514 tors. eta vs tors. theta energy: -230.387 Dist. restrs. and SS energy: 2.360 (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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2592.538897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.538897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.117441 (E_RNA) where: Base-Base interactions energy: -1787.715 where: short stacking energy: -766.162 Base-Backbone interact. energy: -3.617 local terms energy: -804.785218 where: bonds (distance) C4'-P energy: -154.081 bonds (distance) P-C4' energy: -141.545 flat angles C4'-P-C4' energy: -167.437 flat angles P-C4'-P energy: -117.468 tors. eta vs tors. theta energy: -224.255 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -2486.000958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.000958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.493991 (E_RNA) where: Base-Base interactions energy: -1714.538 where: short stacking energy: -755.877 Base-Backbone interact. energy: 0.117 local terms energy: -773.073223 where: bonds (distance) C4'-P energy: -134.535 bonds (distance) P-C4' energy: -148.000 flat angles C4'-P-C4' energy: -164.677 flat angles P-C4'-P energy: -108.927 tors. eta vs tors. theta energy: -216.935 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: 4, replica: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -2404.708481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.708481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.553006 (E_RNA) where: Base-Base interactions energy: -1681.964 where: short stacking energy: -717.834 Base-Backbone interact. energy: -2.036 local terms energy: -722.553427 where: bonds (distance) C4'-P energy: -124.499 bonds (distance) P-C4' energy: -135.401 flat angles C4'-P-C4' energy: -168.364 flat angles P-C4'-P energy: -100.976 tors. eta vs tors. theta energy: -193.313 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -2320.042688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.042688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.416605 (E_RNA) where: Base-Base interactions energy: -1618.597 where: short stacking energy: -675.534 Base-Backbone interact. energy: 2.921 local terms energy: -707.739774 where: bonds (distance) C4'-P energy: -108.055 bonds (distance) P-C4' energy: -140.305 flat angles C4'-P-C4' energy: -158.977 flat angles P-C4'-P energy: -109.207 tors. eta vs tors. theta energy: -191.195 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: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -2206.112843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.112843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.883210 (E_RNA) where: Base-Base interactions energy: -1514.607 where: short stacking energy: -629.796 Base-Backbone interact. energy: 4.110 local terms energy: -701.387055 where: bonds (distance) C4'-P energy: -127.683 bonds (distance) P-C4' energy: -128.946 flat angles C4'-P-C4' energy: -153.234 flat angles P-C4'-P energy: -111.397 tors. eta vs tors. theta energy: -180.127 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -2115.729316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.729316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.517744 (E_RNA) where: Base-Base interactions energy: -1465.744 where: short stacking energy: -585.364 Base-Backbone interact. energy: -5.294 local terms energy: -650.480384 where: bonds (distance) C4'-P energy: -124.066 bonds (distance) P-C4' energy: -132.007 flat angles C4'-P-C4' energy: -145.004 flat angles P-C4'-P energy: -91.465 tors. eta vs tors. theta energy: -157.938 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: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -2054.132393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.132393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.783055 (E_RNA) where: Base-Base interactions energy: -1434.075 where: short stacking energy: -576.033 Base-Backbone interact. energy: -2.769 local terms energy: -618.938474 where: bonds (distance) C4'-P energy: -104.937 bonds (distance) P-C4' energy: -146.890 flat angles C4'-P-C4' energy: -128.152 flat angles P-C4'-P energy: -103.843 tors. eta vs tors. theta energy: -135.116 Dist. restrs. and SS energy: 1.651 (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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -2001.080465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.080465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.473768 (E_RNA) where: Base-Base interactions energy: -1396.308 where: short stacking energy: -587.507 Base-Backbone interact. energy: -1.361 local terms energy: -604.804950 where: bonds (distance) C4'-P energy: -115.167 bonds (distance) P-C4' energy: -101.153 flat angles C4'-P-C4' energy: -142.882 flat angles P-C4'-P energy: -88.551 tors. eta vs tors. theta energy: -157.051 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1843.142073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.142073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.975398 (E_RNA) where: Base-Base interactions energy: -1253.718 where: short stacking energy: -495.078 Base-Backbone interact. energy: -1.294 local terms energy: -594.963341 where: bonds (distance) C4'-P energy: -98.176 bonds (distance) P-C4' energy: -138.811 flat angles C4'-P-C4' energy: -138.945 flat angles P-C4'-P energy: -85.003 tors. eta vs tors. theta energy: -134.028 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: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2676.671394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.671394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.500120 (E_RNA) where: Base-Base interactions energy: -1840.073 where: short stacking energy: -800.640 Base-Backbone interact. energy: -1.074 local terms energy: -837.353055 where: bonds (distance) C4'-P energy: -150.164 bonds (distance) P-C4' energy: -157.540 flat angles C4'-P-C4' energy: -170.892 flat angles P-C4'-P energy: -123.794 tors. eta vs tors. theta energy: -234.963 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: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2610.017553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.017553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.789542 (E_RNA) where: Base-Base interactions energy: -1824.630 where: short stacking energy: -778.114 Base-Backbone interact. energy: -4.305 local terms energy: -786.854803 where: bonds (distance) C4'-P energy: -137.451 bonds (distance) P-C4' energy: -134.566 flat angles C4'-P-C4' energy: -169.906 flat angles P-C4'-P energy: -119.660 tors. eta vs tors. theta energy: -225.272 Dist. restrs. and SS energy: 5.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2453.249663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.249663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.895902 (E_RNA) where: Base-Base interactions energy: -1672.759 where: short stacking energy: -700.085 Base-Backbone interact. energy: -2.320 local terms energy: -780.817007 where: bonds (distance) C4'-P energy: -149.872 bonds (distance) P-C4' energy: -141.174 flat angles C4'-P-C4' energy: -165.824 flat angles P-C4'-P energy: -117.078 tors. eta vs tors. theta energy: -206.869 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: 4, replica: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -2394.827975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.827975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.136609 (E_RNA) where: Base-Base interactions energy: -1655.544 where: short stacking energy: -686.645 Base-Backbone interact. energy: 1.850 local terms energy: -743.442535 where: bonds (distance) C4'-P energy: -137.491 bonds (distance) P-C4' energy: -142.956 flat angles C4'-P-C4' energy: -149.584 flat angles P-C4'-P energy: -113.504 tors. eta vs tors. theta energy: -199.907 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: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -2337.707311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.707311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.623929 (E_RNA) where: Base-Base interactions energy: -1632.337 where: short stacking energy: -696.471 Base-Backbone interact. energy: 0.610 local terms energy: -708.896182 where: bonds (distance) C4'-P energy: -142.261 bonds (distance) P-C4' energy: -128.290 flat angles C4'-P-C4' energy: -149.907 flat angles P-C4'-P energy: -85.154 tors. eta vs tors. theta energy: -203.284 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -2194.853332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.853332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.862410 (E_RNA) where: Base-Base interactions energy: -1512.552 where: short stacking energy: -621.102 Base-Backbone interact. energy: -1.954 local terms energy: -684.356487 where: bonds (distance) C4'-P energy: -126.985 bonds (distance) P-C4' energy: -128.289 flat angles C4'-P-C4' energy: -149.319 flat angles P-C4'-P energy: -100.368 tors. eta vs tors. theta energy: -179.395 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -2086.591505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.591505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.332630 (E_RNA) where: Base-Base interactions energy: -1447.645 where: short stacking energy: -616.110 Base-Backbone interact. energy: -3.516 local terms energy: -644.170837 where: bonds (distance) C4'-P energy: -109.688 bonds (distance) P-C4' energy: -122.133 flat angles C4'-P-C4' energy: -152.575 flat angles P-C4'-P energy: -84.505 tors. eta vs tors. theta energy: -175.270 Dist. restrs. and SS energy: 8.741 (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: 4 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -2081.954969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.954969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.050067 (E_RNA) where: Base-Base interactions energy: -1456.847 where: short stacking energy: -615.507 Base-Backbone interact. energy: 4.341 local terms energy: -631.544489 where: bonds (distance) C4'-P energy: -114.822 bonds (distance) P-C4' energy: -112.274 flat angles C4'-P-C4' energy: -145.509 flat angles P-C4'-P energy: -90.407 tors. eta vs tors. theta energy: -168.532 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1979.693340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.693340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.521685 (E_RNA) where: Base-Base interactions energy: -1378.864 where: short stacking energy: -558.644 Base-Backbone interact. energy: -1.056 local terms energy: -606.601350 where: bonds (distance) C4'-P energy: -127.223 bonds (distance) P-C4' energy: -120.229 flat angles C4'-P-C4' energy: -145.826 flat angles P-C4'-P energy: -75.092 tors. eta vs tors. theta energy: -138.231 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1841.546683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.546683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.118577 (E_RNA) where: Base-Base interactions energy: -1292.526 where: short stacking energy: -502.497 Base-Backbone interact. energy: -0.636 local terms energy: -556.956532 where: bonds (distance) C4'-P energy: -120.572 bonds (distance) P-C4' energy: -110.498 flat angles C4'-P-C4' energy: -123.587 flat angles P-C4'-P energy: -83.230 tors. eta vs tors. theta energy: -119.070 Dist. restrs. and SS energy: 8.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2694.383682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.383682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.931232 (E_RNA) where: Base-Base interactions energy: -1879.807 where: short stacking energy: -779.911 Base-Backbone interact. energy: -2.008 local terms energy: -814.115541 where: bonds (distance) C4'-P energy: -146.275 bonds (distance) P-C4' energy: -148.156 flat angles C4'-P-C4' energy: -172.188 flat angles P-C4'-P energy: -119.009 tors. eta vs tors. theta energy: -228.488 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2636.359170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.359170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.755687 (E_RNA) where: Base-Base interactions energy: -1842.784 where: short stacking energy: -762.046 Base-Backbone interact. energy: -3.981 local terms energy: -793.991015 where: bonds (distance) C4'-P energy: -148.720 bonds (distance) P-C4' energy: -152.106 flat angles C4'-P-C4' energy: -156.314 flat angles P-C4'-P energy: -117.828 tors. eta vs tors. theta energy: -219.023 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2457.556422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.556422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.741218 (E_RNA) where: Base-Base interactions energy: -1663.950 where: short stacking energy: -735.479 Base-Backbone interact. energy: -2.950 local terms energy: -792.841505 where: bonds (distance) C4'-P energy: -161.533 bonds (distance) P-C4' energy: -142.312 flat angles C4'-P-C4' energy: -152.951 flat angles P-C4'-P energy: -114.509 tors. eta vs tors. theta energy: -221.537 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: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -2393.124394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.124394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.761419 (E_RNA) where: Base-Base interactions energy: -1662.844 where: short stacking energy: -699.153 Base-Backbone interact. energy: -6.393 local terms energy: -726.524291 where: bonds (distance) C4'-P energy: -125.222 bonds (distance) P-C4' energy: -132.120 flat angles C4'-P-C4' energy: -168.044 flat angles P-C4'-P energy: -101.647 tors. eta vs tors. theta energy: -199.491 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: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -2328.203614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.203614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.726879 (E_RNA) where: Base-Base interactions energy: -1620.369 where: short stacking energy: -686.931 Base-Backbone interact. energy: -3.839 local terms energy: -706.519234 where: bonds (distance) C4'-P energy: -112.809 bonds (distance) P-C4' energy: -154.575 flat angles C4'-P-C4' energy: -158.853 flat angles P-C4'-P energy: -93.250 tors. eta vs tors. theta energy: -187.033 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -2174.170132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.170132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.508789 (E_RNA) where: Base-Base interactions energy: -1506.696 where: short stacking energy: -617.657 Base-Backbone interact. energy: -0.685 local terms energy: -672.127162 where: bonds (distance) C4'-P energy: -117.529 bonds (distance) P-C4' energy: -134.945 flat angles C4'-P-C4' energy: -141.115 flat angles P-C4'-P energy: -104.947 tors. eta vs tors. theta energy: -173.591 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -2093.641478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.641478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.821317 (E_RNA) where: Base-Base interactions energy: -1447.225 where: short stacking energy: -581.509 Base-Backbone interact. energy: -2.441 local terms energy: -646.155777 where: bonds (distance) C4'-P energy: -117.227 bonds (distance) P-C4' energy: -139.925 flat angles C4'-P-C4' energy: -138.590 flat angles P-C4'-P energy: -90.115 tors. eta vs tors. theta energy: -160.299 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: 4 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -2016.369887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.369887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.498184 (E_RNA) where: Base-Base interactions energy: -1448.649 where: short stacking energy: -577.789 Base-Backbone interact. energy: 0.638 local terms energy: -570.487617 where: bonds (distance) C4'-P energy: -123.957 bonds (distance) P-C4' energy: -107.734 flat angles C4'-P-C4' energy: -140.002 flat angles P-C4'-P energy: -57.902 tors. eta vs tors. theta energy: -140.892 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1917.533465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.533465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.759835 (E_RNA) where: Base-Base interactions energy: -1331.048 where: short stacking energy: -542.902 Base-Backbone interact. energy: 0.030 local terms energy: -589.741461 where: bonds (distance) C4'-P energy: -114.504 bonds (distance) P-C4' energy: -106.777 flat angles C4'-P-C4' energy: -134.797 flat angles P-C4'-P energy: -88.634 tors. eta vs tors. theta energy: -145.029 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1876.040339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.040339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.220127 (E_RNA) where: Base-Base interactions energy: -1297.418 where: short stacking energy: -491.804 Base-Backbone interact. energy: -1.977 local terms energy: -579.824790 where: bonds (distance) C4'-P energy: -128.053 bonds (distance) P-C4' energy: -111.935 flat angles C4'-P-C4' energy: -131.660 flat angles P-C4'-P energy: -79.327 tors. eta vs tors. theta energy: -128.850 Dist. restrs. and SS energy: 3.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2674.034986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.034986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.317260 (E_RNA) where: Base-Base interactions energy: -1854.308 where: short stacking energy: -795.758 Base-Backbone interact. energy: -3.850 local terms energy: -817.158886 where: bonds (distance) C4'-P energy: -148.680 bonds (distance) P-C4' energy: -160.347 flat angles C4'-P-C4' energy: -174.072 flat angles P-C4'-P energy: -108.365 tors. eta vs tors. theta energy: -225.695 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2635.271905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.271905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.255246 (E_RNA) where: Base-Base interactions energy: -1833.204 where: short stacking energy: -751.032 Base-Backbone interact. energy: -6.330 local terms energy: -799.721287 where: bonds (distance) C4'-P energy: -155.773 bonds (distance) P-C4' energy: -146.763 flat angles C4'-P-C4' energy: -173.747 flat angles P-C4'-P energy: -107.580 tors. eta vs tors. theta energy: -215.858 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: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2451.540583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.540583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2453.008227 (E_RNA) where: Base-Base interactions energy: -1701.946 where: short stacking energy: -700.186 Base-Backbone interact. energy: -0.959 local terms energy: -750.103623 where: bonds (distance) C4'-P energy: -144.513 bonds (distance) P-C4' energy: -149.519 flat angles C4'-P-C4' energy: -160.765 flat angles P-C4'-P energy: -106.173 tors. eta vs tors. theta energy: -189.134 Dist. restrs. and SS energy: 1.468 (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: 126 Temperature: 1.050000 Total energy: -2385.776940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.776940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.094933 (E_RNA) where: Base-Base interactions energy: -1673.917 where: short stacking energy: -720.883 Base-Backbone interact. energy: 0.440 local terms energy: -714.618053 where: bonds (distance) C4'-P energy: -118.056 bonds (distance) P-C4' energy: -138.747 flat angles C4'-P-C4' energy: -151.013 flat angles P-C4'-P energy: -102.692 tors. eta vs tors. theta energy: -204.110 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -2303.870459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.870459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.119450 (E_RNA) where: Base-Base interactions energy: -1608.615 where: short stacking energy: -665.913 Base-Backbone interact. energy: -2.442 local terms energy: -695.062012 where: bonds (distance) C4'-P energy: -117.789 bonds (distance) P-C4' energy: -142.580 flat angles C4'-P-C4' energy: -136.314 flat angles P-C4'-P energy: -101.176 tors. eta vs tors. theta energy: -197.203 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: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -2157.324510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.324510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.566601 (E_RNA) where: Base-Base interactions energy: -1492.357 where: short stacking energy: -595.653 Base-Backbone interact. energy: -1.613 local terms energy: -665.596699 where: bonds (distance) C4'-P energy: -110.841 bonds (distance) P-C4' energy: -143.932 flat angles C4'-P-C4' energy: -144.767 flat angles P-C4'-P energy: -107.734 tors. eta vs tors. theta energy: -158.323 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -2135.857125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.857125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.211230 (E_RNA) where: Base-Base interactions energy: -1470.787 where: short stacking energy: -593.825 Base-Backbone interact. energy: -3.156 local terms energy: -664.268098 where: bonds (distance) C4'-P energy: -116.709 bonds (distance) P-C4' energy: -135.459 flat angles C4'-P-C4' energy: -153.946 flat angles P-C4'-P energy: -93.515 tors. eta vs tors. theta energy: -164.638 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -2038.520567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.520567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.774314 (E_RNA) where: Base-Base interactions energy: -1425.321 where: short stacking energy: -586.285 Base-Backbone interact. energy: -1.869 local terms energy: -614.584375 where: bonds (distance) C4'-P energy: -118.819 bonds (distance) P-C4' energy: -104.486 flat angles C4'-P-C4' energy: -156.089 flat angles P-C4'-P energy: -74.264 tors. eta vs tors. theta energy: -160.926 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: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1966.286583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.286583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.862791 (E_RNA) where: Base-Base interactions energy: -1358.911 where: short stacking energy: -547.315 Base-Backbone interact. energy: 2.104 local terms energy: -612.056061 where: bonds (distance) C4'-P energy: -116.817 bonds (distance) P-C4' energy: -124.090 flat angles C4'-P-C4' energy: -143.591 flat angles P-C4'-P energy: -85.310 tors. eta vs tors. theta energy: -142.249 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1914.710706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.710706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.721107 (E_RNA) where: Base-Base interactions energy: -1355.248 where: short stacking energy: -545.018 Base-Backbone interact. energy: -2.887 local terms energy: -560.585783 where: bonds (distance) C4'-P energy: -108.037 bonds (distance) P-C4' energy: -114.603 flat angles C4'-P-C4' energy: -126.011 flat angles P-C4'-P energy: -67.393 tors. eta vs tors. theta energy: -144.542 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: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2666.011152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.011152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.426860 (E_RNA) where: Base-Base interactions energy: -1859.693 where: short stacking energy: -775.304 Base-Backbone interact. energy: -0.474 local terms energy: -807.259372 where: bonds (distance) C4'-P energy: -145.385 bonds (distance) P-C4' energy: -152.584 flat angles C4'-P-C4' energy: -175.171 flat angles P-C4'-P energy: -116.905 tors. eta vs tors. theta energy: -217.215 Dist. restrs. and SS energy: 1.416 (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: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2631.303738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.303738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.353490 (E_RNA) where: Base-Base interactions energy: -1828.881 where: short stacking energy: -755.586 Base-Backbone interact. energy: -6.056 local terms energy: -800.416325 where: bonds (distance) C4'-P energy: -155.502 bonds (distance) P-C4' energy: -149.456 flat angles C4'-P-C4' energy: -174.993 flat angles P-C4'-P energy: -106.073 tors. eta vs tors. theta energy: -214.393 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -2460.295548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.295548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.093139 (E_RNA) where: Base-Base interactions energy: -1698.696 where: short stacking energy: -694.518 Base-Backbone interact. energy: -2.509 local terms energy: -760.888744 where: bonds (distance) C4'-P energy: -144.063 bonds (distance) P-C4' energy: -138.346 flat angles C4'-P-C4' energy: -163.885 flat angles P-C4'-P energy: -109.219 tors. eta vs tors. theta energy: -205.376 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2417.459793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.459793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.475926 (E_RNA) where: Base-Base interactions energy: -1663.054 where: short stacking energy: -690.927 Base-Backbone interact. energy: -2.937 local terms energy: -754.485405 where: bonds (distance) C4'-P energy: -133.322 bonds (distance) P-C4' energy: -143.345 flat angles C4'-P-C4' energy: -165.053 flat angles P-C4'-P energy: -111.847 tors. eta vs tors. theta energy: -200.919 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: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -2336.100557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.100557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.016336 (E_RNA) where: Base-Base interactions energy: -1631.188 where: short stacking energy: -693.278 Base-Backbone interact. energy: 0.723 local terms energy: -707.551312 where: bonds (distance) C4'-P energy: -135.991 bonds (distance) P-C4' energy: -140.577 flat angles C4'-P-C4' energy: -150.713 flat angles P-C4'-P energy: -91.933 tors. eta vs tors. theta energy: -188.337 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -2146.109351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.109351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.263938 (E_RNA) where: Base-Base interactions energy: -1515.023 where: short stacking energy: -614.504 Base-Backbone interact. energy: -3.267 local terms energy: -630.973675 where: bonds (distance) C4'-P energy: -118.579 bonds (distance) P-C4' energy: -135.236 flat angles C4'-P-C4' energy: -130.783 flat angles P-C4'-P energy: -86.023 tors. eta vs tors. theta energy: -160.353 Dist. restrs. and SS energy: 3.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -2123.503480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.503480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.944696 (E_RNA) where: Base-Base interactions energy: -1458.566 where: short stacking energy: -592.800 Base-Backbone interact. energy: -0.363 local terms energy: -668.015593 where: bonds (distance) C4'-P energy: -141.486 bonds (distance) P-C4' energy: -142.874 flat angles C4'-P-C4' energy: -150.432 flat angles P-C4'-P energy: -79.360 tors. eta vs tors. theta energy: -153.864 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: 8, replica: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -2002.176689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.176689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.098338 (E_RNA) where: Base-Base interactions energy: -1395.793 where: short stacking energy: -552.534 Base-Backbone interact. energy: 14.523 local terms energy: -624.828180 where: bonds (distance) C4'-P energy: -123.808 bonds (distance) P-C4' energy: -133.136 flat angles C4'-P-C4' energy: -135.008 flat angles P-C4'-P energy: -97.737 tors. eta vs tors. theta energy: -135.140 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -2025.612281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.612281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.983302 (E_RNA) where: Base-Base interactions energy: -1445.385 where: short stacking energy: -585.281 Base-Backbone interact. energy: -2.203 local terms energy: -583.395494 where: bonds (distance) C4'-P energy: -111.259 bonds (distance) P-C4' energy: -116.945 flat angles C4'-P-C4' energy: -130.365 flat angles P-C4'-P energy: -79.385 tors. eta vs tors. theta energy: -145.441 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1881.729670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.729670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.775267 (E_RNA) where: Base-Base interactions energy: -1292.519 where: short stacking energy: -504.747 Base-Backbone interact. energy: -2.425 local terms energy: -593.832021 where: bonds (distance) C4'-P energy: -111.315 bonds (distance) P-C4' energy: -130.961 flat angles C4'-P-C4' energy: -135.267 flat angles P-C4'-P energy: -81.387 tors. eta vs tors. theta energy: -134.902 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2693.004580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.004580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.978688 (E_RNA) where: Base-Base interactions energy: -1869.638 where: short stacking energy: -762.100 Base-Backbone interact. energy: -4.964 local terms energy: -820.376609 where: bonds (distance) C4'-P energy: -148.882 bonds (distance) P-C4' energy: -152.191 flat angles C4'-P-C4' energy: -172.487 flat angles P-C4'-P energy: -115.938 tors. eta vs tors. theta energy: -230.878 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2692.945751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.945751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.929199 (E_RNA) where: Base-Base interactions energy: -1889.544 where: short stacking energy: -793.157 Base-Backbone interact. energy: -3.049 local terms energy: -804.336283 where: bonds (distance) C4'-P energy: -141.822 bonds (distance) P-C4' energy: -156.407 flat angles C4'-P-C4' energy: -166.831 flat angles P-C4'-P energy: -113.681 tors. eta vs tors. theta energy: -225.595 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: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2463.122467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2463.122467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.976922 (E_RNA) where: Base-Base interactions energy: -1670.500 where: short stacking energy: -690.462 Base-Backbone interact. energy: -4.521 local terms energy: -789.956166 where: bonds (distance) C4'-P energy: -140.211 bonds (distance) P-C4' energy: -158.419 flat angles C4'-P-C4' energy: -165.685 flat angles P-C4'-P energy: -124.457 tors. eta vs tors. theta energy: -201.184 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -2393.599165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.599165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.438780 (E_RNA) where: Base-Base interactions energy: -1657.858 where: short stacking energy: -720.927 Base-Backbone interact. energy: 2.312 local terms energy: -740.892709 where: bonds (distance) C4'-P energy: -120.241 bonds (distance) P-C4' energy: -143.651 flat angles C4'-P-C4' energy: -155.559 flat angles P-C4'-P energy: -110.164 tors. eta vs tors. theta energy: -211.278 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -2373.766836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.766836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2377.889224 (E_RNA) where: Base-Base interactions energy: -1650.999 where: short stacking energy: -689.204 Base-Backbone interact. energy: -2.556 local terms energy: -724.334202 where: bonds (distance) C4'-P energy: -135.051 bonds (distance) P-C4' energy: -135.322 flat angles C4'-P-C4' energy: -146.748 flat angles P-C4'-P energy: -109.286 tors. eta vs tors. theta energy: -197.928 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -2176.438241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.438241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.064405 (E_RNA) where: Base-Base interactions energy: -1536.145 where: short stacking energy: -659.380 Base-Backbone interact. energy: -4.779 local terms energy: -638.140929 where: bonds (distance) C4'-P energy: -108.383 bonds (distance) P-C4' energy: -127.575 flat angles C4'-P-C4' energy: -134.633 flat angles P-C4'-P energy: -86.429 tors. eta vs tors. theta energy: -181.121 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: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -2114.118222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.118222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.422301 (E_RNA) where: Base-Base interactions energy: -1498.953 where: short stacking energy: -632.251 Base-Backbone interact. energy: -2.520 local terms energy: -614.948957 where: bonds (distance) C4'-P energy: -99.810 bonds (distance) P-C4' energy: -129.193 flat angles C4'-P-C4' energy: -133.608 flat angles P-C4'-P energy: -82.128 tors. eta vs tors. theta energy: -170.210 Dist. restrs. and SS energy: 2.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -2050.111110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.111110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.876084 (E_RNA) where: Base-Base interactions energy: -1409.214 where: short stacking energy: -575.227 Base-Backbone interact. energy: -1.112 local terms energy: -642.549998 where: bonds (distance) C4'-P energy: -112.677 bonds (distance) P-C4' energy: -131.653 flat angles C4'-P-C4' energy: -147.260 flat angles P-C4'-P energy: -97.727 tors. eta vs tors. theta energy: -153.233 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: 4 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1982.948347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.948347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.063609 (E_RNA) where: Base-Base interactions energy: -1390.563 where: short stacking energy: -538.501 Base-Backbone interact. energy: -2.297 local terms energy: -595.203217 where: bonds (distance) C4'-P energy: -114.263 bonds (distance) P-C4' energy: -131.096 flat angles C4'-P-C4' energy: -117.248 flat angles P-C4'-P energy: -85.210 tors. eta vs tors. theta energy: -147.387 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: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1892.274854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.274854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.641215 (E_RNA) where: Base-Base interactions energy: -1310.276 where: short stacking energy: -537.828 Base-Backbone interact. energy: 6.053 local terms energy: -595.417833 where: bonds (distance) C4'-P energy: -116.339 bonds (distance) P-C4' energy: -135.364 flat angles C4'-P-C4' energy: -127.228 flat angles P-C4'-P energy: -79.550 tors. eta vs tors. theta energy: -136.937 Dist. restrs. and SS energy: 7.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2684.115665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.115665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.147457 (E_RNA) where: Base-Base interactions energy: -1855.643 where: short stacking energy: -774.330 Base-Backbone interact. energy: -1.091 local terms energy: -829.413500 where: bonds (distance) C4'-P energy: -154.749 bonds (distance) P-C4' energy: -149.511 flat angles C4'-P-C4' energy: -183.015 flat angles P-C4'-P energy: -114.143 tors. eta vs tors. theta energy: -227.995 Dist. restrs. and SS energy: 2.032 (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: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2662.852029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.852029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.035377 (E_RNA) where: Base-Base interactions energy: -1851.776 where: short stacking energy: -772.241 Base-Backbone interact. energy: -6.407 local terms energy: -807.851978 where: bonds (distance) C4'-P energy: -127.794 bonds (distance) P-C4' energy: -160.120 flat angles C4'-P-C4' energy: -175.493 flat angles P-C4'-P energy: -119.280 tors. eta vs tors. theta energy: -225.166 Dist. restrs. and SS energy: 3.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -2456.412201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.412201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.284341 (E_RNA) where: Base-Base interactions energy: -1702.465 where: short stacking energy: -700.470 Base-Backbone interact. energy: -2.917 local terms energy: -752.902503 where: bonds (distance) C4'-P energy: -137.371 bonds (distance) P-C4' energy: -147.584 flat angles C4'-P-C4' energy: -157.659 flat angles P-C4'-P energy: -112.020 tors. eta vs tors. theta energy: -198.269 Dist. restrs. and SS energy: 1.872 (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: 8 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -2381.913430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.913430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.960333 (E_RNA) where: Base-Base interactions energy: -1648.098 where: short stacking energy: -696.071 Base-Backbone interact. energy: -0.493 local terms energy: -735.369583 where: bonds (distance) C4'-P energy: -128.770 bonds (distance) P-C4' energy: -135.477 flat angles C4'-P-C4' energy: -156.431 flat angles P-C4'-P energy: -113.558 tors. eta vs tors. theta energy: -201.134 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -2327.290775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.290775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.010576 (E_RNA) where: Base-Base interactions energy: -1606.171 where: short stacking energy: -658.424 Base-Backbone interact. energy: -1.645 local terms energy: -722.194021 where: bonds (distance) C4'-P energy: -134.536 bonds (distance) P-C4' energy: -145.214 flat angles C4'-P-C4' energy: -154.080 flat angles P-C4'-P energy: -96.599 tors. eta vs tors. theta energy: -191.765 Dist. restrs. and SS energy: 2.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -2174.998031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.998031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.613525 (E_RNA) where: Base-Base interactions energy: -1495.762 where: short stacking energy: -621.552 Base-Backbone interact. energy: -1.683 local terms energy: -680.169313 where: bonds (distance) C4'-P energy: -134.340 bonds (distance) P-C4' energy: -135.319 flat angles C4'-P-C4' energy: -149.395 flat angles P-C4'-P energy: -97.893 tors. eta vs tors. theta energy: -163.223 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: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -2075.640012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.640012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.492778 (E_RNA) where: Base-Base interactions energy: -1443.189 where: short stacking energy: -592.921 Base-Backbone interact. energy: 2.818 local terms energy: -638.121450 where: bonds (distance) C4'-P energy: -129.448 bonds (distance) P-C4' energy: -118.817 flat angles C4'-P-C4' energy: -150.142 flat angles P-C4'-P energy: -83.652 tors. eta vs tors. theta energy: -156.063 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: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -2040.903495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.903495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.488260 (E_RNA) where: Base-Base interactions energy: -1467.236 where: short stacking energy: -592.140 Base-Backbone interact. energy: -0.015 local terms energy: -576.237575 where: bonds (distance) C4'-P energy: -113.530 bonds (distance) P-C4' energy: -113.432 flat angles C4'-P-C4' energy: -119.720 flat angles P-C4'-P energy: -77.583 tors. eta vs tors. theta energy: -151.972 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: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1996.143167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.143167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.503501 (E_RNA) where: Base-Base interactions energy: -1398.385 where: short stacking energy: -576.391 Base-Backbone interact. energy: -3.335 local terms energy: -597.783472 where: bonds (distance) C4'-P energy: -119.833 bonds (distance) P-C4' energy: -125.972 flat angles C4'-P-C4' energy: -127.544 flat angles P-C4'-P energy: -82.195 tors. eta vs tors. theta energy: -142.240 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1867.734509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.734509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.372465 (E_RNA) where: Base-Base interactions energy: -1315.640 where: short stacking energy: -542.438 Base-Backbone interact. energy: -0.608 local terms energy: -558.124634 where: bonds (distance) C4'-P energy: -103.946 bonds (distance) P-C4' energy: -117.201 flat angles C4'-P-C4' energy: -118.401 flat angles P-C4'-P energy: -86.976 tors. eta vs tors. theta energy: -131.601 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2701.345360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.345360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.643523 (E_RNA) where: Base-Base interactions energy: -1895.004 where: short stacking energy: -791.978 Base-Backbone interact. energy: -4.198 local terms energy: -806.441922 where: bonds (distance) C4'-P energy: -149.192 bonds (distance) P-C4' energy: -150.662 flat angles C4'-P-C4' energy: -178.288 flat angles P-C4'-P energy: -113.326 tors. eta vs tors. theta energy: -214.974 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2594.517551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.517551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.332436 (E_RNA) where: Base-Base interactions energy: -1776.417 where: short stacking energy: -756.702 Base-Backbone interact. energy: -3.695 local terms energy: -816.220135 where: bonds (distance) C4'-P energy: -138.359 bonds (distance) P-C4' energy: -165.576 flat angles C4'-P-C4' energy: -173.769 flat angles P-C4'-P energy: -118.031 tors. eta vs tors. theta energy: -220.485 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: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2474.187727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.187727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.389897 (E_RNA) where: Base-Base interactions energy: -1728.170 where: short stacking energy: -714.014 Base-Backbone interact. energy: -5.345 local terms energy: -742.874920 where: bonds (distance) C4'-P energy: -144.230 bonds (distance) P-C4' energy: -138.029 flat angles C4'-P-C4' energy: -161.378 flat angles P-C4'-P energy: -99.223 tors. eta vs tors. theta energy: -200.015 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: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -2384.901665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.901665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.636297 (E_RNA) where: Base-Base interactions energy: -1647.388 where: short stacking energy: -679.089 Base-Backbone interact. energy: -2.491 local terms energy: -736.757086 where: bonds (distance) C4'-P energy: -132.212 bonds (distance) P-C4' energy: -135.683 flat angles C4'-P-C4' energy: -161.695 flat angles P-C4'-P energy: -102.381 tors. eta vs tors. theta energy: -204.787 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: 5, replica: 7 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -2355.364116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.364116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.734102 (E_RNA) where: Base-Base interactions energy: -1642.149 where: short stacking energy: -688.175 Base-Backbone interact. energy: 2.492 local terms energy: -718.076737 where: bonds (distance) C4'-P energy: -133.199 bonds (distance) P-C4' energy: -130.814 flat angles C4'-P-C4' energy: -160.613 flat angles P-C4'-P energy: -99.100 tors. eta vs tors. theta energy: -194.350 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -2223.176027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.176027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.795901 (E_RNA) where: Base-Base interactions energy: -1562.914 where: short stacking energy: -660.718 Base-Backbone interact. energy: 5.024 local terms energy: -668.906460 where: bonds (distance) C4'-P energy: -125.645 bonds (distance) P-C4' energy: -129.130 flat angles C4'-P-C4' energy: -144.687 flat angles P-C4'-P energy: -89.756 tors. eta vs tors. theta energy: -179.688 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -2091.356665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.356665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.138811 (E_RNA) where: Base-Base interactions energy: -1481.564 where: short stacking energy: -600.895 Base-Backbone interact. energy: -2.504 local terms energy: -609.070126 where: bonds (distance) C4'-P energy: -101.397 bonds (distance) P-C4' energy: -123.213 flat angles C4'-P-C4' energy: -146.468 flat angles P-C4'-P energy: -80.276 tors. eta vs tors. theta energy: -157.716 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -2015.136136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.136136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.773022 (E_RNA) where: Base-Base interactions energy: -1412.886 where: short stacking energy: -563.229 Base-Backbone interact. energy: -0.901 local terms energy: -607.986478 where: bonds (distance) C4'-P energy: -121.209 bonds (distance) P-C4' energy: -114.971 flat angles C4'-P-C4' energy: -124.945 flat angles P-C4'-P energy: -100.616 tors. eta vs tors. theta energy: -146.246 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1990.578456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.578456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.072623 (E_RNA) where: Base-Base interactions energy: -1406.935 where: short stacking energy: -593.865 Base-Backbone interact. energy: 3.835 local terms energy: -590.972618 where: bonds (distance) C4'-P energy: -90.759 bonds (distance) P-C4' energy: -113.373 flat angles C4'-P-C4' energy: -137.747 flat angles P-C4'-P energy: -94.049 tors. eta vs tors. theta energy: -155.043 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1812.998355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.998355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.929333 (E_RNA) where: Base-Base interactions energy: -1287.091 where: short stacking energy: -516.007 Base-Backbone interact. energy: -4.814 local terms energy: -524.024320 where: bonds (distance) C4'-P energy: -108.237 bonds (distance) P-C4' energy: -108.231 flat angles C4'-P-C4' energy: -131.392 flat angles P-C4'-P energy: -64.762 tors. eta vs tors. theta energy: -111.403 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: 1, replica: 1 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2708.774740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.774740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.005721 (E_RNA) where: Base-Base interactions energy: -1881.345 where: short stacking energy: -765.044 Base-Backbone interact. energy: -5.637 local terms energy: -826.023554 where: bonds (distance) C4'-P energy: -156.117 bonds (distance) P-C4' energy: -148.734 flat angles C4'-P-C4' energy: -177.274 flat angles P-C4'-P energy: -116.614 tors. eta vs tors. theta energy: -227.284 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2637.516515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.516515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.304658 (E_RNA) where: Base-Base interactions energy: -1838.515 where: short stacking energy: -781.373 Base-Backbone interact. energy: -2.392 local terms energy: -798.397403 where: bonds (distance) C4'-P energy: -138.283 bonds (distance) P-C4' energy: -140.419 flat angles C4'-P-C4' energy: -173.503 flat angles P-C4'-P energy: -121.481 tors. eta vs tors. theta energy: -224.713 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2504.459027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.459027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.816840 (E_RNA) where: Base-Base interactions energy: -1755.224 where: short stacking energy: -729.514 Base-Backbone interact. energy: -4.673 local terms energy: -746.919724 where: bonds (distance) C4'-P energy: -152.693 bonds (distance) P-C4' energy: -132.168 flat angles C4'-P-C4' energy: -142.536 flat angles P-C4'-P energy: -109.764 tors. eta vs tors. theta energy: -209.758 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -2408.838887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.838887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.907878 (E_RNA) where: Base-Base interactions energy: -1686.518 where: short stacking energy: -689.042 Base-Backbone interact. energy: -1.244 local terms energy: -723.145647 where: bonds (distance) C4'-P energy: -119.543 bonds (distance) P-C4' energy: -141.248 flat angles C4'-P-C4' energy: -155.650 flat angles P-C4'-P energy: -105.232 tors. eta vs tors. theta energy: -201.472 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -2341.401787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.401787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.908287 (E_RNA) where: Base-Base interactions energy: -1611.232 where: short stacking energy: -659.574 Base-Backbone interact. energy: -1.812 local terms energy: -730.863710 where: bonds (distance) C4'-P energy: -133.696 bonds (distance) P-C4' energy: -144.518 flat angles C4'-P-C4' energy: -161.059 flat angles P-C4'-P energy: -104.371 tors. eta vs tors. theta energy: -187.220 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: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -2201.934790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.934790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.449713 (E_RNA) where: Base-Base interactions energy: -1528.432 where: short stacking energy: -625.064 Base-Backbone interact. energy: -1.572 local terms energy: -674.445388 where: bonds (distance) C4'-P energy: -134.904 bonds (distance) P-C4' energy: -114.968 flat angles C4'-P-C4' energy: -139.198 flat angles P-C4'-P energy: -108.330 tors. eta vs tors. theta energy: -177.045 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: 7, replica: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -2098.833225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.833225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.506344 (E_RNA) where: Base-Base interactions energy: -1422.661 where: short stacking energy: -583.722 Base-Backbone interact. energy: 0.017 local terms energy: -678.863083 where: bonds (distance) C4'-P energy: -133.236 bonds (distance) P-C4' energy: -130.520 flat angles C4'-P-C4' energy: -150.012 flat angles P-C4'-P energy: -107.053 tors. eta vs tors. theta energy: -158.041 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -2064.309244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.309244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.159808 (E_RNA) where: Base-Base interactions energy: -1401.675 where: short stacking energy: -572.953 Base-Backbone interact. energy: -3.802 local terms energy: -664.682645 where: bonds (distance) C4'-P energy: -128.978 bonds (distance) P-C4' energy: -152.693 flat angles C4'-P-C4' energy: -139.190 flat angles P-C4'-P energy: -95.298 tors. eta vs tors. theta energy: -148.523 Dist. restrs. and SS energy: 5.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1983.660147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.660147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.143473 (E_RNA) where: Base-Base interactions energy: -1396.042 where: short stacking energy: -567.886 Base-Backbone interact. energy: -2.705 local terms energy: -591.396097 where: bonds (distance) C4'-P energy: -122.069 bonds (distance) P-C4' energy: -131.142 flat angles C4'-P-C4' energy: -124.276 flat angles P-C4'-P energy: -74.254 tors. eta vs tors. theta energy: -139.656 Dist. restrs. and SS energy: 6.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1870.214442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.214442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.299579 (E_RNA) where: Base-Base interactions energy: -1284.370 where: short stacking energy: -510.579 Base-Backbone interact. energy: 3.228 local terms energy: -595.156937 where: bonds (distance) C4'-P energy: -114.715 bonds (distance) P-C4' energy: -135.595 flat angles C4'-P-C4' energy: -126.816 flat angles P-C4'-P energy: -84.186 tors. eta vs tors. theta energy: -133.845 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: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2755.237292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.237292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2759.394722 (E_RNA) where: Base-Base interactions energy: -1932.575 where: short stacking energy: -800.624 Base-Backbone interact. energy: -2.321 local terms energy: -824.499185 where: bonds (distance) C4'-P energy: -148.104 bonds (distance) P-C4' energy: -154.223 flat angles C4'-P-C4' energy: -178.155 flat angles P-C4'-P energy: -105.568 tors. eta vs tors. theta energy: -238.449 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2632.751645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.751645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.595160 (E_RNA) where: Base-Base interactions energy: -1837.948 where: short stacking energy: -777.678 Base-Backbone interact. energy: -1.744 local terms energy: -794.903741 where: bonds (distance) C4'-P energy: -135.305 bonds (distance) P-C4' energy: -138.494 flat angles C4'-P-C4' energy: -175.168 flat angles P-C4'-P energy: -108.881 tors. eta vs tors. theta energy: -237.056 Dist. restrs. and SS energy: 1.844 (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: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2474.903361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.903361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.592548 (E_RNA) where: Base-Base interactions energy: -1702.180 where: short stacking energy: -701.203 Base-Backbone interact. energy: -2.376 local terms energy: -773.036452 where: bonds (distance) C4'-P energy: -142.646 bonds (distance) P-C4' energy: -148.127 flat angles C4'-P-C4' energy: -168.387 flat angles P-C4'-P energy: -105.262 tors. eta vs tors. theta energy: -208.614 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -2389.668838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.668838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.759778 (E_RNA) where: Base-Base interactions energy: -1664.062 where: short stacking energy: -682.835 Base-Backbone interact. energy: -3.197 local terms energy: -724.500420 where: bonds (distance) C4'-P energy: -155.661 bonds (distance) P-C4' energy: -119.170 flat angles C4'-P-C4' energy: -145.856 flat angles P-C4'-P energy: -102.982 tors. eta vs tors. theta energy: -200.831 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: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -2247.928590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.928590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.742415 (E_RNA) where: Base-Base interactions energy: -1533.658 where: short stacking energy: -640.027 Base-Backbone interact. energy: -2.455 local terms energy: -713.629016 where: bonds (distance) C4'-P energy: -131.020 bonds (distance) P-C4' energy: -130.104 flat angles C4'-P-C4' energy: -160.855 flat angles P-C4'-P energy: -107.861 tors. eta vs tors. theta energy: -183.789 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: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -2220.495564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.495564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.003195 (E_RNA) where: Base-Base interactions energy: -1539.962 where: short stacking energy: -646.015 Base-Backbone interact. energy: -0.353 local terms energy: -682.688776 where: bonds (distance) C4'-P energy: -113.256 bonds (distance) P-C4' energy: -131.769 flat angles C4'-P-C4' energy: -155.866 flat angles P-C4'-P energy: -97.103 tors. eta vs tors. theta energy: -184.696 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: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -2111.453433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.453433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.314866 (E_RNA) where: Base-Base interactions energy: -1444.183 where: short stacking energy: -587.289 Base-Backbone interact. energy: -0.561 local terms energy: -668.570555 where: bonds (distance) C4'-P energy: -126.076 bonds (distance) P-C4' energy: -125.580 flat angles C4'-P-C4' energy: -152.266 flat angles P-C4'-P energy: -93.164 tors. eta vs tors. theta energy: -171.485 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -2016.961552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.961552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.142463 (E_RNA) where: Base-Base interactions energy: -1377.616 where: short stacking energy: -573.308 Base-Backbone interact. energy: -3.221 local terms energy: -639.305193 where: bonds (distance) C4'-P energy: -123.572 bonds (distance) P-C4' energy: -119.687 flat angles C4'-P-C4' energy: -141.288 flat angles P-C4'-P energy: -95.553 tors. eta vs tors. theta energy: -159.205 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1996.831648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.831648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.857651 (E_RNA) where: Base-Base interactions energy: -1382.073 where: short stacking energy: -560.971 Base-Backbone interact. energy: -5.528 local terms energy: -613.255707 where: bonds (distance) C4'-P energy: -106.637 bonds (distance) P-C4' energy: -127.260 flat angles C4'-P-C4' energy: -142.893 flat angles P-C4'-P energy: -86.801 tors. eta vs tors. theta energy: -149.663 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1850.483832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.483832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.830296 (E_RNA) where: Base-Base interactions energy: -1313.144 where: short stacking energy: -519.835 Base-Backbone interact. energy: -1.559 local terms energy: -546.126727 where: bonds (distance) C4'-P energy: -90.650 bonds (distance) P-C4' energy: -120.596 flat angles C4'-P-C4' energy: -126.171 flat angles P-C4'-P energy: -79.527 tors. eta vs tors. theta energy: -129.183 Dist. restrs. and SS energy: 10.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2737.555317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.555317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.309278 (E_RNA) where: Base-Base interactions energy: -1896.287 where: short stacking energy: -780.462 Base-Backbone interact. energy: -7.112 local terms energy: -840.910895 where: bonds (distance) C4'-P energy: -154.328 bonds (distance) P-C4' energy: -147.678 flat angles C4'-P-C4' energy: -182.628 flat angles P-C4'-P energy: -125.013 tors. eta vs tors. theta energy: -231.264 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2601.836429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.836429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.658577 (E_RNA) where: Base-Base interactions energy: -1806.218 where: short stacking energy: -747.983 Base-Backbone interact. energy: -0.062 local terms energy: -796.378712 where: bonds (distance) C4'-P energy: -134.652 bonds (distance) P-C4' energy: -155.113 flat angles C4'-P-C4' energy: -164.646 flat angles P-C4'-P energy: -114.582 tors. eta vs tors. theta energy: -227.386 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -2457.013415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.013415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.407078 (E_RNA) where: Base-Base interactions energy: -1709.779 where: short stacking energy: -682.124 Base-Backbone interact. energy: -1.779 local terms energy: -747.848728 where: bonds (distance) C4'-P energy: -130.780 bonds (distance) P-C4' energy: -138.559 flat angles C4'-P-C4' energy: -166.507 flat angles P-C4'-P energy: -106.202 tors. eta vs tors. theta energy: -205.800 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: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -2362.454290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.454290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.306776 (E_RNA) where: Base-Base interactions energy: -1611.380 where: short stacking energy: -696.070 Base-Backbone interact. energy: -1.580 local terms energy: -752.346433 where: bonds (distance) C4'-P energy: -138.157 bonds (distance) P-C4' energy: -142.031 flat angles C4'-P-C4' energy: -164.957 flat angles P-C4'-P energy: -107.122 tors. eta vs tors. theta energy: -200.080 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: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -2281.135216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.135216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.705920 (E_RNA) where: Base-Base interactions energy: -1612.829 where: short stacking energy: -672.022 Base-Backbone interact. energy: 5.490 local terms energy: -676.367020 where: bonds (distance) C4'-P energy: -114.151 bonds (distance) P-C4' energy: -134.445 flat angles C4'-P-C4' energy: -148.835 flat angles P-C4'-P energy: -93.986 tors. eta vs tors. theta energy: -184.951 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -2242.145200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.145200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2244.225776 (E_RNA) where: Base-Base interactions energy: -1526.769 where: short stacking energy: -645.361 Base-Backbone interact. energy: -3.134 local terms energy: -714.322420 where: bonds (distance) C4'-P energy: -129.050 bonds (distance) P-C4' energy: -123.297 flat angles C4'-P-C4' energy: -173.205 flat angles P-C4'-P energy: -102.311 tors. eta vs tors. theta energy: -186.460 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -2233.280151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.280151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.534776 (E_RNA) where: Base-Base interactions energy: -1542.872 where: short stacking energy: -631.265 Base-Backbone interact. energy: -6.448 local terms energy: -686.214905 where: bonds (distance) C4'-P energy: -141.821 bonds (distance) P-C4' energy: -130.802 flat angles C4'-P-C4' energy: -160.384 flat angles P-C4'-P energy: -74.843 tors. eta vs tors. theta energy: -178.365 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: 8, replica: 4 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -2087.594113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.594113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.424789 (E_RNA) where: Base-Base interactions energy: -1445.703 where: short stacking energy: -595.901 Base-Backbone interact. energy: -2.057 local terms energy: -642.664217 where: bonds (distance) C4'-P energy: -115.941 bonds (distance) P-C4' energy: -120.202 flat angles C4'-P-C4' energy: -147.118 flat angles P-C4'-P energy: -98.879 tors. eta vs tors. theta energy: -160.524 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -2007.707598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.707598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.869910 (E_RNA) where: Base-Base interactions energy: -1423.495 where: short stacking energy: -575.373 Base-Backbone interact. energy: 1.801 local terms energy: -589.176264 where: bonds (distance) C4'-P energy: -102.266 bonds (distance) P-C4' energy: -120.975 flat angles C4'-P-C4' energy: -131.694 flat angles P-C4'-P energy: -87.477 tors. eta vs tors. theta energy: -146.764 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: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1867.961995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.961995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.614681 (E_RNA) where: Base-Base interactions energy: -1317.025 where: short stacking energy: -535.708 Base-Backbone interact. energy: 4.999 local terms energy: -560.588584 where: bonds (distance) C4'-P energy: -109.782 bonds (distance) P-C4' energy: -117.876 flat angles C4'-P-C4' energy: -138.053 flat angles P-C4'-P energy: -75.022 tors. eta vs tors. theta energy: -119.856 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: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2724.227411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.227411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.572685 (E_RNA) where: Base-Base interactions energy: -1893.240 where: short stacking energy: -786.037 Base-Backbone interact. energy: -7.270 local terms energy: -827.062265 where: bonds (distance) C4'-P energy: -150.168 bonds (distance) P-C4' energy: -152.439 flat angles C4'-P-C4' energy: -170.030 flat angles P-C4'-P energy: -124.721 tors. eta vs tors. theta energy: -229.703 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2612.922135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.922135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.962436 (E_RNA) where: Base-Base interactions energy: -1824.709 where: short stacking energy: -773.770 Base-Backbone interact. energy: 1.362 local terms energy: -791.615909 where: bonds (distance) C4'-P energy: -139.139 bonds (distance) P-C4' energy: -141.955 flat angles C4'-P-C4' energy: -174.720 flat angles P-C4'-P energy: -115.249 tors. eta vs tors. theta energy: -220.553 Dist. restrs. and SS energy: 2.040 (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: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -2419.991869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.991869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.973112 (E_RNA) where: Base-Base interactions energy: -1641.777 where: short stacking energy: -699.913 Base-Backbone interact. energy: -2.598 local terms energy: -777.598005 where: bonds (distance) C4'-P energy: -156.900 bonds (distance) P-C4' energy: -151.468 flat angles C4'-P-C4' energy: -161.934 flat angles P-C4'-P energy: -111.090 tors. eta vs tors. theta energy: -196.207 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -2378.667391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.667391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.456016 (E_RNA) where: Base-Base interactions energy: -1639.856 where: short stacking energy: -694.721 Base-Backbone interact. energy: -2.067 local terms energy: -739.533352 where: bonds (distance) C4'-P energy: -139.567 bonds (distance) P-C4' energy: -149.935 flat angles C4'-P-C4' energy: -146.143 flat angles P-C4'-P energy: -100.113 tors. eta vs tors. theta energy: -203.775 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -2316.363275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.363275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.285436 (E_RNA) where: Base-Base interactions energy: -1603.030 where: short stacking energy: -662.633 Base-Backbone interact. energy: 1.731 local terms energy: -717.986666 where: bonds (distance) C4'-P energy: -135.661 bonds (distance) P-C4' energy: -142.014 flat angles C4'-P-C4' energy: -150.423 flat angles P-C4'-P energy: -90.383 tors. eta vs tors. theta energy: -199.505 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: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -2234.640488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.640488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.206763 (E_RNA) where: Base-Base interactions energy: -1564.207 where: short stacking energy: -658.151 Base-Backbone interact. energy: -2.970 local terms energy: -670.029961 where: bonds (distance) C4'-P energy: -133.670 bonds (distance) P-C4' energy: -115.065 flat angles C4'-P-C4' energy: -154.351 flat angles P-C4'-P energy: -94.105 tors. eta vs tors. theta energy: -172.839 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -2180.801703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.801703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.571110 (E_RNA) where: Base-Base interactions energy: -1501.903 where: short stacking energy: -601.757 Base-Backbone interact. energy: -0.668 local terms energy: -679.999631 where: bonds (distance) C4'-P energy: -131.035 bonds (distance) P-C4' energy: -130.826 flat angles C4'-P-C4' energy: -154.025 flat angles P-C4'-P energy: -94.229 tors. eta vs tors. theta energy: -169.885 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: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -2054.419108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.419108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.554952 (E_RNA) where: Base-Base interactions energy: -1420.468 where: short stacking energy: -569.093 Base-Backbone interact. energy: -1.145 local terms energy: -635.941290 where: bonds (distance) C4'-P energy: -129.971 bonds (distance) P-C4' energy: -121.269 flat angles C4'-P-C4' energy: -144.069 flat angles P-C4'-P energy: -80.861 tors. eta vs tors. theta energy: -159.772 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: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1962.418251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.418251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.991514 (E_RNA) where: Base-Base interactions energy: -1347.744 where: short stacking energy: -545.873 Base-Backbone interact. energy: 1.161 local terms energy: -621.408280 where: bonds (distance) C4'-P energy: -128.477 bonds (distance) P-C4' energy: -116.154 flat angles C4'-P-C4' energy: -146.031 flat angles P-C4'-P energy: -87.268 tors. eta vs tors. theta energy: -143.479 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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1895.843092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.843092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.773925 (E_RNA) where: Base-Base interactions energy: -1364.411 where: short stacking energy: -540.101 Base-Backbone interact. energy: 1.937 local terms energy: -539.299419 where: bonds (distance) C4'-P energy: -106.551 bonds (distance) P-C4' energy: -92.721 flat angles C4'-P-C4' energy: -119.036 flat angles P-C4'-P energy: -80.147 tors. eta vs tors. theta energy: -140.844 Dist. restrs. and SS energy: 5.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2733.315890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.315890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.542649 (E_RNA) where: Base-Base interactions energy: -1942.708 where: short stacking energy: -794.413 Base-Backbone interact. energy: -1.786 local terms energy: -793.048607 where: bonds (distance) C4'-P energy: -148.432 bonds (distance) P-C4' energy: -140.206 flat angles C4'-P-C4' energy: -164.423 flat angles P-C4'-P energy: -105.298 tors. eta vs tors. theta energy: -234.690 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2623.727101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.727101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.412192 (E_RNA) where: Base-Base interactions energy: -1817.960 where: short stacking energy: -777.835 Base-Backbone interact. energy: -0.679 local terms energy: -806.773726 where: bonds (distance) C4'-P energy: -132.738 bonds (distance) P-C4' energy: -154.673 flat angles C4'-P-C4' energy: -180.108 flat angles P-C4'-P energy: -116.581 tors. eta vs tors. theta energy: -222.674 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: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2424.786761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.786761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.230921 (E_RNA) where: Base-Base interactions energy: -1661.156 where: short stacking energy: -684.761 Base-Backbone interact. energy: -1.095 local terms energy: -764.980594 where: bonds (distance) C4'-P energy: -142.328 bonds (distance) P-C4' energy: -158.239 flat angles C4'-P-C4' energy: -159.785 flat angles P-C4'-P energy: -106.333 tors. eta vs tors. theta energy: -198.296 Dist. restrs. and SS energy: 2.444 (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: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2374.161382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.161382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.600241 (E_RNA) where: Base-Base interactions energy: -1636.277 where: short stacking energy: -689.053 Base-Backbone interact. energy: -4.549 local terms energy: -735.774136 where: bonds (distance) C4'-P energy: -135.313 bonds (distance) P-C4' energy: -142.222 flat angles C4'-P-C4' energy: -155.217 flat angles P-C4'-P energy: -98.229 tors. eta vs tors. theta energy: -204.794 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -2302.622867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.622867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.605071 (E_RNA) where: Base-Base interactions energy: -1619.619 where: short stacking energy: -679.510 Base-Backbone interact. energy: 3.422 local terms energy: -688.408509 where: bonds (distance) C4'-P energy: -126.584 bonds (distance) P-C4' energy: -140.612 flat angles C4'-P-C4' energy: -143.113 flat angles P-C4'-P energy: -97.909 tors. eta vs tors. theta energy: -180.191 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -2201.656289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.656289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.230177 (E_RNA) where: Base-Base interactions energy: -1525.855 where: short stacking energy: -632.082 Base-Backbone interact. energy: -1.293 local terms energy: -677.081579 where: bonds (distance) C4'-P energy: -134.217 bonds (distance) P-C4' energy: -136.310 flat angles C4'-P-C4' energy: -139.439 flat angles P-C4'-P energy: -96.280 tors. eta vs tors. theta energy: -170.836 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: 7, replica: 10 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -2154.317604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.317604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.244675 (E_RNA) where: Base-Base interactions energy: -1467.932 where: short stacking energy: -606.985 Base-Backbone interact. energy: -1.366 local terms energy: -687.947469 where: bonds (distance) C4'-P energy: -124.833 bonds (distance) P-C4' energy: -138.258 flat angles C4'-P-C4' energy: -157.575 flat angles P-C4'-P energy: -90.050 tors. eta vs tors. theta energy: -177.231 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: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -2072.393779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.393779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.428095 (E_RNA) where: Base-Base interactions energy: -1438.346 where: short stacking energy: -587.236 Base-Backbone interact. energy: -6.222 local terms energy: -630.859767 where: bonds (distance) C4'-P energy: -126.263 bonds (distance) P-C4' energy: -128.320 flat angles C4'-P-C4' energy: -141.194 flat angles P-C4'-P energy: -79.139 tors. eta vs tors. theta energy: -155.944 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: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1953.065054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.065054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.498247 (E_RNA) where: Base-Base interactions energy: -1365.722 where: short stacking energy: -550.260 Base-Backbone interact. energy: 4.748 local terms energy: -598.523773 where: bonds (distance) C4'-P energy: -118.914 bonds (distance) P-C4' energy: -120.575 flat angles C4'-P-C4' energy: -138.536 flat angles P-C4'-P energy: -80.881 tors. eta vs tors. theta energy: -139.619 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: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1871.556238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.556238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.007095 (E_RNA) where: Base-Base interactions energy: -1288.644 where: short stacking energy: -499.241 Base-Backbone interact. energy: -2.594 local terms energy: -587.768519 where: bonds (distance) C4'-P energy: -118.606 bonds (distance) P-C4' energy: -127.638 flat angles C4'-P-C4' energy: -128.717 flat angles P-C4'-P energy: -88.895 tors. eta vs tors. theta energy: -123.912 Dist. restrs. and SS energy: 7.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2710.906742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.906742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.983703 (E_RNA) where: Base-Base interactions energy: -1916.765 where: short stacking energy: -781.350 Base-Backbone interact. energy: -3.122 local terms energy: -797.097037 where: bonds (distance) C4'-P energy: -148.421 bonds (distance) P-C4' energy: -134.452 flat angles C4'-P-C4' energy: -174.275 flat angles P-C4'-P energy: -109.150 tors. eta vs tors. theta energy: -230.799 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: 2, replica: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2598.352267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.352267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.822930 (E_RNA) where: Base-Base interactions energy: -1805.781 where: short stacking energy: -789.157 Base-Backbone interact. energy: -2.070 local terms energy: -791.972846 where: bonds (distance) C4'-P energy: -139.437 bonds (distance) P-C4' energy: -149.590 flat angles C4'-P-C4' energy: -158.095 flat angles P-C4'-P energy: -102.878 tors. eta vs tors. theta energy: -241.973 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2453.434449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.434449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.702827 (E_RNA) where: Base-Base interactions energy: -1687.137 where: short stacking energy: -709.689 Base-Backbone interact. energy: -5.249 local terms energy: -764.316545 where: bonds (distance) C4'-P energy: -144.701 bonds (distance) P-C4' energy: -135.379 flat angles C4'-P-C4' energy: -164.476 flat angles P-C4'-P energy: -109.256 tors. eta vs tors. theta energy: -210.505 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: 136 Temperature: 1.050000 Total energy: -2363.341663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.341663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.513317 (E_RNA) where: Base-Base interactions energy: -1622.868 where: short stacking energy: -689.072 Base-Backbone interact. energy: -2.245 local terms energy: -741.399744 where: bonds (distance) C4'-P energy: -132.674 bonds (distance) P-C4' energy: -144.160 flat angles C4'-P-C4' energy: -148.887 flat angles P-C4'-P energy: -115.501 tors. eta vs tors. theta energy: -200.178 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -2256.783224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.783224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.737524 (E_RNA) where: Base-Base interactions energy: -1543.222 where: short stacking energy: -656.626 Base-Backbone interact. energy: -3.772 local terms energy: -712.744149 where: bonds (distance) C4'-P energy: -125.420 bonds (distance) P-C4' energy: -144.140 flat angles C4'-P-C4' energy: -162.714 flat angles P-C4'-P energy: -98.021 tors. eta vs tors. theta energy: -182.449 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -2207.053592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.053592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.946512 (E_RNA) where: Base-Base interactions energy: -1531.728 where: short stacking energy: -620.060 Base-Backbone interact. energy: -1.437 local terms energy: -676.782259 where: bonds (distance) C4'-P energy: -117.309 bonds (distance) P-C4' energy: -135.435 flat angles C4'-P-C4' energy: -157.663 flat angles P-C4'-P energy: -94.334 tors. eta vs tors. theta energy: -172.040 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -2096.564002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.564002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.480190 (E_RNA) where: Base-Base interactions energy: -1429.759 where: short stacking energy: -593.274 Base-Backbone interact. energy: -1.925 local terms energy: -667.796528 where: bonds (distance) C4'-P energy: -119.841 bonds (distance) P-C4' energy: -131.890 flat angles C4'-P-C4' energy: -153.131 flat angles P-C4'-P energy: -90.021 tors. eta vs tors. theta energy: -172.914 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -2053.840701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.840701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.517001 (E_RNA) where: Base-Base interactions energy: -1461.883 where: short stacking energy: -594.115 Base-Backbone interact. energy: -2.538 local terms energy: -591.095610 where: bonds (distance) C4'-P energy: -103.971 bonds (distance) P-C4' energy: -119.085 flat angles C4'-P-C4' energy: -149.871 flat angles P-C4'-P energy: -76.154 tors. eta vs tors. theta energy: -142.014 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -2011.539111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.539111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.979665 (E_RNA) where: Base-Base interactions energy: -1407.211 where: short stacking energy: -573.896 Base-Backbone interact. energy: -1.611 local terms energy: -606.157447 where: bonds (distance) C4'-P energy: -123.738 bonds (distance) P-C4' energy: -107.937 flat angles C4'-P-C4' energy: -135.182 flat angles P-C4'-P energy: -81.293 tors. eta vs tors. theta energy: -158.008 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: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1892.140137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.140137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.088985 (E_RNA) where: Base-Base interactions energy: -1328.078 where: short stacking energy: -529.647 Base-Backbone interact. energy: -4.467 local terms energy: -564.543331 where: bonds (distance) C4'-P energy: -87.246 bonds (distance) P-C4' energy: -89.216 flat angles C4'-P-C4' energy: -159.719 flat angles P-C4'-P energy: -77.605 tors. eta vs tors. theta energy: -150.757 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: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2709.530736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.530736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.530257 (E_RNA) where: Base-Base interactions energy: -1864.187 where: short stacking energy: -798.954 Base-Backbone interact. energy: -2.189 local terms energy: -846.153597 where: bonds (distance) C4'-P energy: -143.456 bonds (distance) P-C4' energy: -159.087 flat angles C4'-P-C4' energy: -178.459 flat angles P-C4'-P energy: -123.954 tors. eta vs tors. theta energy: -241.197 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: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2614.783990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.783990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.318491 (E_RNA) where: Base-Base interactions energy: -1799.647 where: short stacking energy: -771.847 Base-Backbone interact. energy: -0.963 local terms energy: -816.709307 where: bonds (distance) C4'-P energy: -143.878 bonds (distance) P-C4' energy: -152.440 flat angles C4'-P-C4' energy: -173.210 flat angles P-C4'-P energy: -115.405 tors. eta vs tors. theta energy: -231.776 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: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2445.888510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.888510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.926131 (E_RNA) where: Base-Base interactions energy: -1676.366 where: short stacking energy: -713.248 Base-Backbone interact. energy: -5.146 local terms energy: -768.414156 where: bonds (distance) C4'-P energy: -130.184 bonds (distance) P-C4' energy: -141.949 flat angles C4'-P-C4' energy: -167.975 flat angles P-C4'-P energy: -119.788 tors. eta vs tors. theta energy: -208.518 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: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -2346.542707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2346.542707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.964220 (E_RNA) where: Base-Base interactions energy: -1627.578 where: short stacking energy: -689.277 Base-Backbone interact. energy: -2.779 local terms energy: -717.606375 where: bonds (distance) C4'-P energy: -137.569 bonds (distance) P-C4' energy: -137.178 flat angles C4'-P-C4' energy: -155.496 flat angles P-C4'-P energy: -99.573 tors. eta vs tors. theta energy: -187.790 Dist. restrs. and SS energy: 1.422 (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: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -2335.588211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.588211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.825453 (E_RNA) where: Base-Base interactions energy: -1629.665 where: short stacking energy: -713.566 Base-Backbone interact. energy: -1.784 local terms energy: -705.376801 where: bonds (distance) C4'-P energy: -108.991 bonds (distance) P-C4' energy: -135.522 flat angles C4'-P-C4' energy: -149.496 flat angles P-C4'-P energy: -113.428 tors. eta vs tors. theta energy: -197.941 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -2207.932306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.932306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.438041 (E_RNA) where: Base-Base interactions energy: -1501.287 where: short stacking energy: -624.147 Base-Backbone interact. energy: -5.406 local terms energy: -703.745372 where: bonds (distance) C4'-P energy: -144.197 bonds (distance) P-C4' energy: -142.523 flat angles C4'-P-C4' energy: -139.941 flat angles P-C4'-P energy: -100.433 tors. eta vs tors. theta energy: -176.652 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: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -2122.122087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.122087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.845376 (E_RNA) where: Base-Base interactions energy: -1468.491 where: short stacking energy: -614.226 Base-Backbone interact. energy: -0.998 local terms energy: -654.356055 where: bonds (distance) C4'-P energy: -128.967 bonds (distance) P-C4' energy: -122.169 flat angles C4'-P-C4' energy: -135.549 flat angles P-C4'-P energy: -95.597 tors. eta vs tors. theta energy: -172.074 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: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -2049.444154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.444154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.488944 (E_RNA) where: Base-Base interactions energy: -1420.623 where: short stacking energy: -575.449 Base-Backbone interact. energy: -2.069 local terms energy: -628.796966 where: bonds (distance) C4'-P energy: -88.983 bonds (distance) P-C4' energy: -129.888 flat angles C4'-P-C4' energy: -156.368 flat angles P-C4'-P energy: -96.320 tors. eta vs tors. theta energy: -157.237 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: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -2006.373191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.373191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.803824 (E_RNA) where: Base-Base interactions energy: -1388.730 where: short stacking energy: -583.466 Base-Backbone interact. energy: -1.968 local terms energy: -618.105245 where: bonds (distance) C4'-P energy: -119.452 bonds (distance) P-C4' energy: -118.855 flat angles C4'-P-C4' energy: -132.896 flat angles P-C4'-P energy: -93.982 tors. eta vs tors. theta energy: -152.919 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: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1901.426724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.426724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.071646 (E_RNA) where: Base-Base interactions energy: -1310.835 where: short stacking energy: -497.545 Base-Backbone interact. energy: 1.184 local terms energy: -595.420072 where: bonds (distance) C4'-P energy: -126.947 bonds (distance) P-C4' energy: -125.698 flat angles C4'-P-C4' energy: -120.573 flat angles P-C4'-P energy: -92.607 tors. eta vs tors. theta energy: -129.595 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: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -2748.890921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.890921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.982582 (E_RNA) where: Base-Base interactions energy: -1892.855 where: short stacking energy: -783.375 Base-Backbone interact. energy: -6.024 local terms energy: -853.103903 where: bonds (distance) C4'-P energy: -159.985 bonds (distance) P-C4' energy: -158.418 flat angles C4'-P-C4' energy: -186.832 flat angles P-C4'-P energy: -113.351 tors. eta vs tors. theta energy: -234.519 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2604.127458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.127458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.366497 (E_RNA) where: Base-Base interactions energy: -1804.954 where: short stacking energy: -759.685 Base-Backbone interact. energy: -1.469 local terms energy: -798.943390 where: bonds (distance) C4'-P energy: -126.191 bonds (distance) P-C4' energy: -143.646 flat angles C4'-P-C4' energy: -177.364 flat angles P-C4'-P energy: -121.255 tors. eta vs tors. theta energy: -230.487 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2431.629831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.629831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.062235 (E_RNA) where: Base-Base interactions energy: -1699.285 where: short stacking energy: -688.373 Base-Backbone interact. energy: -3.168 local terms energy: -730.609168 where: bonds (distance) C4'-P energy: -131.624 bonds (distance) P-C4' energy: -145.037 flat angles C4'-P-C4' energy: -146.605 flat angles P-C4'-P energy: -106.166 tors. eta vs tors. theta energy: -201.178 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -2383.136755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.136755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.707747 (E_RNA) where: Base-Base interactions energy: -1648.212 where: short stacking energy: -717.534 Base-Backbone interact. energy: -3.314 local terms energy: -734.181360 where: bonds (distance) C4'-P energy: -141.966 bonds (distance) P-C4' energy: -150.236 flat angles C4'-P-C4' energy: -141.438 flat angles P-C4'-P energy: -95.065 tors. eta vs tors. theta energy: -205.476 Dist. restrs. and SS energy: 2.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -2341.472044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.472044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2343.498484 (E_RNA) where: Base-Base interactions energy: -1592.576 where: short stacking energy: -665.653 Base-Backbone interact. energy: -2.878 local terms energy: -748.044179 where: bonds (distance) C4'-P energy: -133.828 bonds (distance) P-C4' energy: -150.178 flat angles C4'-P-C4' energy: -162.479 flat angles P-C4'-P energy: -99.103 tors. eta vs tors. theta energy: -202.457 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -2224.187757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.187757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.343493 (E_RNA) where: Base-Base interactions energy: -1525.198 where: short stacking energy: -608.534 Base-Backbone interact. energy: 2.513 local terms energy: -703.658166 where: bonds (distance) C4'-P energy: -125.246 bonds (distance) P-C4' energy: -143.891 flat angles C4'-P-C4' energy: -155.850 flat angles P-C4'-P energy: -104.322 tors. eta vs tors. theta energy: -174.350 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: 7, replica: 10 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -2113.869214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.869214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.640705 (E_RNA) where: Base-Base interactions energy: -1492.638 where: short stacking energy: -632.689 Base-Backbone interact. energy: -2.890 local terms energy: -621.112726 where: bonds (distance) C4'-P energy: -117.056 bonds (distance) P-C4' energy: -111.427 flat angles C4'-P-C4' energy: -134.228 flat angles P-C4'-P energy: -88.704 tors. eta vs tors. theta energy: -169.697 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: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -2031.870552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.870552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.713565 (E_RNA) where: Base-Base interactions energy: -1427.674 where: short stacking energy: -587.603 Base-Backbone interact. energy: 5.400 local terms energy: -611.439589 where: bonds (distance) C4'-P energy: -127.947 bonds (distance) P-C4' energy: -126.563 flat angles C4'-P-C4' energy: -130.046 flat angles P-C4'-P energy: -78.309 tors. eta vs tors. theta energy: -148.574 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: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1943.797836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.797836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.755114 (E_RNA) where: Base-Base interactions energy: -1365.337 where: short stacking energy: -542.478 Base-Backbone interact. energy: 1.653 local terms energy: -585.071198 where: bonds (distance) C4'-P energy: -108.788 bonds (distance) P-C4' energy: -112.996 flat angles C4'-P-C4' energy: -135.713 flat angles P-C4'-P energy: -94.661 tors. eta vs tors. theta energy: -132.913 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: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1891.985207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.985207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.513888 (E_RNA) where: Base-Base interactions energy: -1311.783 where: short stacking energy: -548.593 Base-Backbone interact. energy: 2.480 local terms energy: -587.210712 where: bonds (distance) C4'-P energy: -121.700 bonds (distance) P-C4' energy: -126.534 flat angles C4'-P-C4' energy: -127.408 flat angles P-C4'-P energy: -76.363 tors. eta vs tors. theta energy: -135.206 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: 1, replica: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2755.098588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.098588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.041698 (E_RNA) where: Base-Base interactions energy: -1927.645 where: short stacking energy: -788.216 Base-Backbone interact. energy: -5.932 local terms energy: -826.464809 where: bonds (distance) C4'-P energy: -142.506 bonds (distance) P-C4' energy: -151.640 flat angles C4'-P-C4' energy: -176.203 flat angles P-C4'-P energy: -123.250 tors. eta vs tors. theta energy: -232.866 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2613.710199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.710199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.741664 (E_RNA) where: Base-Base interactions energy: -1822.953 where: short stacking energy: -759.593 Base-Backbone interact. energy: -1.602 local terms energy: -792.186311 where: bonds (distance) C4'-P energy: -136.881 bonds (distance) P-C4' energy: -159.409 flat angles C4'-P-C4' energy: -160.170 flat angles P-C4'-P energy: -110.007 tors. eta vs tors. theta energy: -225.720 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2456.988790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.988790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.897802 (E_RNA) where: Base-Base interactions energy: -1692.977 where: short stacking energy: -730.468 Base-Backbone interact. energy: -2.304 local terms energy: -764.616902 where: bonds (distance) C4'-P energy: -138.029 bonds (distance) P-C4' energy: -156.101 flat angles C4'-P-C4' energy: -157.215 flat angles P-C4'-P energy: -101.413 tors. eta vs tors. theta energy: -211.859 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -2394.506470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.506470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.767417 (E_RNA) where: Base-Base interactions energy: -1649.307 where: short stacking energy: -683.505 Base-Backbone interact. energy: 3.773 local terms energy: -751.233500 where: bonds (distance) C4'-P energy: -137.939 bonds (distance) P-C4' energy: -141.871 flat angles C4'-P-C4' energy: -161.527 flat angles P-C4'-P energy: -108.943 tors. eta vs tors. theta energy: -200.954 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -2291.396870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.396870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.663104 (E_RNA) where: Base-Base interactions energy: -1596.564 where: short stacking energy: -676.357 Base-Backbone interact. energy: -3.224 local terms energy: -693.874876 where: bonds (distance) C4'-P energy: -119.479 bonds (distance) P-C4' energy: -136.097 flat angles C4'-P-C4' energy: -169.821 flat angles P-C4'-P energy: -90.559 tors. eta vs tors. theta energy: -177.918 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: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -2236.454224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.454224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.129956 (E_RNA) where: Base-Base interactions energy: -1583.794 where: short stacking energy: -639.775 Base-Backbone interact. energy: -0.143 local terms energy: -654.192215 where: bonds (distance) C4'-P energy: -118.119 bonds (distance) P-C4' energy: -134.454 flat angles C4'-P-C4' energy: -149.568 flat angles P-C4'-P energy: -81.505 tors. eta vs tors. theta energy: -170.547 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -2098.346983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.346983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.410411 (E_RNA) where: Base-Base interactions energy: -1470.052 where: short stacking energy: -630.000 Base-Backbone interact. energy: -0.277 local terms energy: -632.081651 where: bonds (distance) C4'-P energy: -116.076 bonds (distance) P-C4' energy: -139.505 flat angles C4'-P-C4' energy: -145.774 flat angles P-C4'-P energy: -83.853 tors. eta vs tors. theta energy: -146.873 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -2063.216444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.216444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.737051 (E_RNA) where: Base-Base interactions energy: -1445.264 where: short stacking energy: -602.885 Base-Backbone interact. energy: 0.040 local terms energy: -621.512980 where: bonds (distance) C4'-P energy: -121.750 bonds (distance) P-C4' energy: -110.185 flat angles C4'-P-C4' energy: -137.645 flat angles P-C4'-P energy: -95.655 tors. eta vs tors. theta energy: -156.279 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1968.164489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.164489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.171829 (E_RNA) where: Base-Base interactions energy: -1368.064 where: short stacking energy: -560.763 Base-Backbone interact. energy: -0.621 local terms energy: -605.487259 where: bonds (distance) C4'-P energy: -117.175 bonds (distance) P-C4' energy: -125.724 flat angles C4'-P-C4' energy: -123.539 flat angles P-C4'-P energy: -95.266 tors. eta vs tors. theta energy: -143.784 Dist. restrs. and SS energy: 6.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1900.074279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.074279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.512772 (E_RNA) where: Base-Base interactions energy: -1329.183 where: short stacking energy: -560.731 Base-Backbone interact. energy: 2.477 local terms energy: -578.806551 where: bonds (distance) C4'-P energy: -87.187 bonds (distance) P-C4' energy: -134.372 flat angles C4'-P-C4' energy: -137.612 flat angles P-C4'-P energy: -65.752 tors. eta vs tors. theta energy: -153.883 Dist. restrs. and SS energy: 5.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2727.878298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.878298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.489303 (E_RNA) where: Base-Base interactions energy: -1918.114 where: short stacking energy: -780.746 Base-Backbone interact. energy: 1.464 local terms energy: -815.839711 where: bonds (distance) C4'-P energy: -144.889 bonds (distance) P-C4' energy: -165.691 flat angles C4'-P-C4' energy: -167.502 flat angles P-C4'-P energy: -115.872 tors. eta vs tors. theta energy: -221.887 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2621.322891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.322891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.638623 (E_RNA) where: Base-Base interactions energy: -1834.887 where: short stacking energy: -767.695 Base-Backbone interact. energy: -4.896 local terms energy: -783.855126 where: bonds (distance) C4'-P energy: -142.544 bonds (distance) P-C4' energy: -137.057 flat angles C4'-P-C4' energy: -176.679 flat angles P-C4'-P energy: -101.054 tors. eta vs tors. theta energy: -226.521 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2476.014885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.014885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.636643 (E_RNA) where: Base-Base interactions energy: -1704.620 where: short stacking energy: -717.162 Base-Backbone interact. energy: -1.300 local terms energy: -774.716483 where: bonds (distance) C4'-P energy: -142.492 bonds (distance) P-C4' energy: -147.733 flat angles C4'-P-C4' energy: -161.237 flat angles P-C4'-P energy: -106.332 tors. eta vs tors. theta energy: -216.923 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: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -2410.634399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.634399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.637056 (E_RNA) where: Base-Base interactions energy: -1644.984 where: short stacking energy: -717.798 Base-Backbone interact. energy: -3.386 local terms energy: -764.266424 where: bonds (distance) C4'-P energy: -131.932 bonds (distance) P-C4' energy: -148.129 flat angles C4'-P-C4' energy: -159.858 flat angles P-C4'-P energy: -112.372 tors. eta vs tors. theta energy: -211.975 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: 5, replica: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -2308.401296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.401296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.965249 (E_RNA) where: Base-Base interactions energy: -1575.603 where: short stacking energy: -647.492 Base-Backbone interact. energy: -0.140 local terms energy: -735.221602 where: bonds (distance) C4'-P energy: -127.274 bonds (distance) P-C4' energy: -149.647 flat angles C4'-P-C4' energy: -157.809 flat angles P-C4'-P energy: -104.927 tors. eta vs tors. theta energy: -195.565 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -2209.986819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.986819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.857159 (E_RNA) where: Base-Base interactions energy: -1572.505 where: short stacking energy: -644.720 Base-Backbone interact. energy: 0.610 local terms energy: -639.961982 where: bonds (distance) C4'-P energy: -117.650 bonds (distance) P-C4' energy: -125.794 flat angles C4'-P-C4' energy: -148.962 flat angles P-C4'-P energy: -70.411 tors. eta vs tors. theta energy: -177.145 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: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -2080.777250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.777250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.515890 (E_RNA) where: Base-Base interactions energy: -1455.881 where: short stacking energy: -616.184 Base-Backbone interact. energy: -3.662 local terms energy: -624.973591 where: bonds (distance) C4'-P energy: -120.580 bonds (distance) P-C4' energy: -122.793 flat angles C4'-P-C4' energy: -137.964 flat angles P-C4'-P energy: -81.351 tors. eta vs tors. theta energy: -162.286 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -2097.819851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.819851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.912415 (E_RNA) where: Base-Base interactions energy: -1460.866 where: short stacking energy: -573.727 Base-Backbone interact. energy: -3.600 local terms energy: -635.446496 where: bonds (distance) C4'-P energy: -114.861 bonds (distance) P-C4' energy: -135.936 flat angles C4'-P-C4' energy: -141.105 flat angles P-C4'-P energy: -102.115 tors. eta vs tors. theta energy: -141.430 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1966.402513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.402513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.335566 (E_RNA) where: Base-Base interactions energy: -1411.172 where: short stacking energy: -572.337 Base-Backbone interact. energy: 6.221 local terms energy: -564.383685 where: bonds (distance) C4'-P energy: -108.577 bonds (distance) P-C4' energy: -101.580 flat angles C4'-P-C4' energy: -133.395 flat angles P-C4'-P energy: -71.410 tors. eta vs tors. theta energy: -149.420 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1883.404186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.404186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.565843 (E_RNA) where: Base-Base interactions energy: -1310.217 where: short stacking energy: -525.014 Base-Backbone interact. energy: -2.083 local terms energy: -579.265000 where: bonds (distance) C4'-P energy: -103.179 bonds (distance) P-C4' energy: -122.405 flat angles C4'-P-C4' energy: -132.066 flat angles P-C4'-P energy: -86.163 tors. eta vs tors. theta energy: -135.451 Dist. restrs. and SS energy: 8.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2739.970726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.970726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.926395 (E_RNA) where: Base-Base interactions energy: -1943.860 where: short stacking energy: -788.665 Base-Backbone interact. energy: -4.683 local terms energy: -794.384036 where: bonds (distance) C4'-P energy: -138.783 bonds (distance) P-C4' energy: -152.185 flat angles C4'-P-C4' energy: -164.967 flat angles P-C4'-P energy: -117.182 tors. eta vs tors. theta energy: -221.266 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: 2, replica: 6 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2620.484863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.484863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.292342 (E_RNA) where: Base-Base interactions energy: -1801.411 where: short stacking energy: -762.089 Base-Backbone interact. energy: -6.175 local terms energy: -815.706054 where: bonds (distance) C4'-P energy: -154.746 bonds (distance) P-C4' energy: -155.945 flat angles C4'-P-C4' energy: -177.388 flat angles P-C4'-P energy: -108.089 tors. eta vs tors. theta energy: -219.538 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: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2457.228645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.228645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.691738 (E_RNA) where: Base-Base interactions energy: -1692.702 where: short stacking energy: -721.689 Base-Backbone interact. energy: -1.017 local terms energy: -765.972376 where: bonds (distance) C4'-P energy: -136.251 bonds (distance) P-C4' energy: -144.984 flat angles C4'-P-C4' energy: -170.568 flat angles P-C4'-P energy: -107.836 tors. eta vs tors. theta energy: -206.334 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -2355.228475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.228475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.559824 (E_RNA) where: Base-Base interactions energy: -1620.490 where: short stacking energy: -684.570 Base-Backbone interact. energy: -1.100 local terms energy: -735.969380 where: bonds (distance) C4'-P energy: -133.665 bonds (distance) P-C4' energy: -138.207 flat angles C4'-P-C4' energy: -164.165 flat angles P-C4'-P energy: -106.439 tors. eta vs tors. theta energy: -193.493 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: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -2368.498710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.498710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.078621 (E_RNA) where: Base-Base interactions energy: -1650.756 where: short stacking energy: -699.346 Base-Backbone interact. energy: 2.444 local terms energy: -721.766632 where: bonds (distance) C4'-P energy: -128.396 bonds (distance) P-C4' energy: -128.832 flat angles C4'-P-C4' energy: -164.071 flat angles P-C4'-P energy: -104.945 tors. eta vs tors. theta energy: -195.523 Dist. restrs. and SS energy: 1.580 (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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -2244.004224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.004224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.751215 (E_RNA) where: Base-Base interactions energy: -1560.905 where: short stacking energy: -654.552 Base-Backbone interact. energy: -3.360 local terms energy: -683.485890 where: bonds (distance) C4'-P energy: -113.042 bonds (distance) P-C4' energy: -133.885 flat angles C4'-P-C4' energy: -149.237 flat angles P-C4'-P energy: -96.859 tors. eta vs tors. theta energy: -190.463 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: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -2054.591470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.591470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.439724 (E_RNA) where: Base-Base interactions energy: -1426.828 where: short stacking energy: -573.585 Base-Backbone interact. energy: 1.176 local terms energy: -631.788124 where: bonds (distance) C4'-P energy: -133.677 bonds (distance) P-C4' energy: -128.211 flat angles C4'-P-C4' energy: -139.626 flat angles P-C4'-P energy: -92.841 tors. eta vs tors. theta energy: -137.433 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: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -2078.690039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.690039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.095884 (E_RNA) where: Base-Base interactions energy: -1452.242 where: short stacking energy: -594.385 Base-Backbone interact. energy: -0.086 local terms energy: -628.767211 where: bonds (distance) C4'-P energy: -106.988 bonds (distance) P-C4' energy: -137.454 flat angles C4'-P-C4' energy: -134.337 flat angles P-C4'-P energy: -86.379 tors. eta vs tors. theta energy: -163.609 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: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -2004.577667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.577667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.935628 (E_RNA) where: Base-Base interactions energy: -1376.296 where: short stacking energy: -574.924 Base-Backbone interact. energy: -3.014 local terms energy: -628.625669 where: bonds (distance) C4'-P energy: -108.412 bonds (distance) P-C4' energy: -121.205 flat angles C4'-P-C4' energy: -131.506 flat angles P-C4'-P energy: -96.359 tors. eta vs tors. theta energy: -171.143 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: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1872.542421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.542421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.779115 (E_RNA) where: Base-Base interactions energy: -1316.774 where: short stacking energy: -516.700 Base-Backbone interact. energy: 0.037 local terms energy: -558.042011 where: bonds (distance) C4'-P energy: -112.131 bonds (distance) P-C4' energy: -93.697 flat angles C4'-P-C4' energy: -127.433 flat angles P-C4'-P energy: -80.134 tors. eta vs tors. theta energy: -144.647 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: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2745.277478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.277478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.360851 (E_RNA) where: Base-Base interactions energy: -1909.955 where: short stacking energy: -797.689 Base-Backbone interact. energy: -4.636 local terms energy: -835.769848 where: bonds (distance) C4'-P energy: -163.994 bonds (distance) P-C4' energy: -144.613 flat angles C4'-P-C4' energy: -173.160 flat angles P-C4'-P energy: -118.823 tors. eta vs tors. theta energy: -235.180 Dist. restrs. and SS energy: 5.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2621.938846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.938846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.922857 (E_RNA) where: Base-Base interactions energy: -1840.278 where: short stacking energy: -789.734 Base-Backbone interact. energy: -3.849 local terms energy: -778.796249 where: bonds (distance) C4'-P energy: -144.888 bonds (distance) P-C4' energy: -139.684 flat angles C4'-P-C4' energy: -164.157 flat angles P-C4'-P energy: -109.538 tors. eta vs tors. theta energy: -220.531 Dist. restrs. and SS energy: 0.984 (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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2481.280467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.280467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.192876 (E_RNA) where: Base-Base interactions energy: -1732.784 where: short stacking energy: -731.481 Base-Backbone interact. energy: -4.880 local terms energy: -745.528136 where: bonds (distance) C4'-P energy: -128.364 bonds (distance) P-C4' energy: -152.042 flat angles C4'-P-C4' energy: -152.772 flat angles P-C4'-P energy: -109.520 tors. eta vs tors. theta energy: -202.829 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -2355.558582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.558582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.821002 (E_RNA) where: Base-Base interactions energy: -1643.183 where: short stacking energy: -687.205 Base-Backbone interact. energy: -1.924 local terms energy: -712.714069 where: bonds (distance) C4'-P energy: -118.006 bonds (distance) P-C4' energy: -136.648 flat angles C4'-P-C4' energy: -152.767 flat angles P-C4'-P energy: -102.557 tors. eta vs tors. theta energy: -202.736 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: 142 Temperature: 1.100000 Total energy: -2384.217469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.217469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.871306 (E_RNA) where: Base-Base interactions energy: -1642.399 where: short stacking energy: -701.948 Base-Backbone interact. energy: -2.628 local terms energy: -741.844485 where: bonds (distance) C4'-P energy: -131.535 bonds (distance) P-C4' energy: -126.472 flat angles C4'-P-C4' energy: -163.236 flat angles P-C4'-P energy: -107.009 tors. eta vs tors. theta energy: -213.592 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: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -2205.153107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.153107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.789496 (E_RNA) where: Base-Base interactions energy: -1496.640 where: short stacking energy: -612.885 Base-Backbone interact. energy: 0.388 local terms energy: -712.537941 where: bonds (distance) C4'-P energy: -146.225 bonds (distance) P-C4' energy: -134.370 flat angles C4'-P-C4' energy: -156.058 flat angles P-C4'-P energy: -98.960 tors. eta vs tors. theta energy: -176.925 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -2151.668570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.668570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.008204 (E_RNA) where: Base-Base interactions energy: -1478.599 where: short stacking energy: -627.833 Base-Backbone interact. energy: -3.100 local terms energy: -674.309754 where: bonds (distance) C4'-P energy: -124.417 bonds (distance) P-C4' energy: -140.943 flat angles C4'-P-C4' energy: -146.207 flat angles P-C4'-P energy: -90.890 tors. eta vs tors. theta energy: -171.853 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -2045.713162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.713162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.971925 (E_RNA) where: Base-Base interactions energy: -1455.261 where: short stacking energy: -592.569 Base-Backbone interact. energy: -3.341 local terms energy: -591.369616 where: bonds (distance) C4'-P energy: -134.849 bonds (distance) P-C4' energy: -99.551 flat angles C4'-P-C4' energy: -126.121 flat angles P-C4'-P energy: -77.841 tors. eta vs tors. theta energy: -153.008 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: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -2032.049947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.049947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.590271 (E_RNA) where: Base-Base interactions energy: -1413.961 where: short stacking energy: -570.137 Base-Backbone interact. energy: 3.178 local terms energy: -623.806941 where: bonds (distance) C4'-P energy: -121.054 bonds (distance) P-C4' energy: -126.053 flat angles C4'-P-C4' energy: -143.778 flat angles P-C4'-P energy: -78.912 tors. eta vs tors. theta energy: -154.010 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: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1906.524657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.524657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.416083 (E_RNA) where: Base-Base interactions energy: -1323.740 where: short stacking energy: -550.093 Base-Backbone interact. energy: -2.867 local terms energy: -584.809966 where: bonds (distance) C4'-P energy: -118.514 bonds (distance) P-C4' energy: -112.934 flat angles C4'-P-C4' energy: -141.831 flat angles P-C4'-P energy: -57.182 tors. eta vs tors. theta energy: -154.350 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -2727.446866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.446866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.811688 (E_RNA) where: Base-Base interactions energy: -1883.301 where: short stacking energy: -778.334 Base-Backbone interact. energy: -4.380 local terms energy: -842.131613 where: bonds (distance) C4'-P energy: -155.254 bonds (distance) P-C4' energy: -155.811 flat angles C4'-P-C4' energy: -180.670 flat angles P-C4'-P energy: -123.026 tors. eta vs tors. theta energy: -227.370 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: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2628.476711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.476711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.961114 (E_RNA) where: Base-Base interactions energy: -1813.637 where: short stacking energy: -773.285 Base-Backbone interact. energy: -2.198 local terms energy: -815.125519 where: bonds (distance) C4'-P energy: -157.089 bonds (distance) P-C4' energy: -144.075 flat angles C4'-P-C4' energy: -164.517 flat angles P-C4'-P energy: -119.577 tors. eta vs tors. theta energy: -229.869 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: 3, replica: 3 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2478.661002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.661002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.337464 (E_RNA) where: Base-Base interactions energy: -1728.301 where: short stacking energy: -710.992 Base-Backbone interact. energy: -4.816 local terms energy: -748.220339 where: bonds (distance) C4'-P energy: -136.737 bonds (distance) P-C4' energy: -140.430 flat angles C4'-P-C4' energy: -156.501 flat angles P-C4'-P energy: -109.134 tors. eta vs tors. theta energy: -205.418 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -2348.529475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2348.529475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.485461 (E_RNA) where: Base-Base interactions energy: -1630.145 where: short stacking energy: -691.329 Base-Backbone interact. energy: -4.898 local terms energy: -716.443172 where: bonds (distance) C4'-P energy: -121.215 bonds (distance) P-C4' energy: -150.368 flat angles C4'-P-C4' energy: -167.327 flat angles P-C4'-P energy: -92.463 tors. eta vs tors. theta energy: -185.070 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: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -2302.216558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.216558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.087778 (E_RNA) where: Base-Base interactions energy: -1560.892 where: short stacking energy: -635.672 Base-Backbone interact. energy: -3.113 local terms energy: -742.082791 where: bonds (distance) C4'-P energy: -142.675 bonds (distance) P-C4' energy: -147.439 flat angles C4'-P-C4' energy: -157.703 flat angles P-C4'-P energy: -113.410 tors. eta vs tors. theta energy: -180.856 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -2249.412517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2249.412517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.731786 (E_RNA) where: Base-Base interactions energy: -1543.210 where: short stacking energy: -648.658 Base-Backbone interact. energy: -2.560 local terms energy: -705.961395 where: bonds (distance) C4'-P energy: -134.981 bonds (distance) P-C4' energy: -143.534 flat angles C4'-P-C4' energy: -154.252 flat angles P-C4'-P energy: -90.177 tors. eta vs tors. theta energy: -183.018 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: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -2105.879293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.879293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.335890 (E_RNA) where: Base-Base interactions energy: -1436.331 where: short stacking energy: -590.493 Base-Backbone interact. energy: 0.577 local terms energy: -671.582368 where: bonds (distance) C4'-P energy: -137.058 bonds (distance) P-C4' energy: -139.563 flat angles C4'-P-C4' energy: -138.967 flat angles P-C4'-P energy: -88.899 tors. eta vs tors. theta energy: -167.095 Dist. restrs. and SS energy: 1.457 (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: 143 Temperature: 1.250000 Total energy: -2022.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.129136 (E_RNA) where: Base-Base interactions energy: -1425.035 where: short stacking energy: -577.380 Base-Backbone interact. energy: -2.950 local terms energy: -598.144789 where: bonds (distance) C4'-P energy: -122.332 bonds (distance) P-C4' energy: -128.247 flat angles C4'-P-C4' energy: -119.243 flat angles P-C4'-P energy: -82.308 tors. eta vs tors. theta energy: -146.016 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1988.394615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.394615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.634440 (E_RNA) where: Base-Base interactions energy: -1394.711 where: short stacking energy: -558.557 Base-Backbone interact. energy: 0.470 local terms energy: -597.393657 where: bonds (distance) C4'-P energy: -114.785 bonds (distance) P-C4' energy: -122.566 flat angles C4'-P-C4' energy: -136.134 flat angles P-C4'-P energy: -82.118 tors. eta vs tors. theta energy: -141.791 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1901.234395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.234395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.228404 (E_RNA) where: Base-Base interactions energy: -1340.950 where: short stacking energy: -535.888 Base-Backbone interact. energy: -1.095 local terms energy: -566.184066 where: bonds (distance) C4'-P energy: -116.040 bonds (distance) P-C4' energy: -104.631 flat angles C4'-P-C4' energy: -129.699 flat angles P-C4'-P energy: -71.946 tors. eta vs tors. theta energy: -143.868 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2745.975388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.975388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.076374 (E_RNA) where: Base-Base interactions energy: -1939.909 where: short stacking energy: -806.131 Base-Backbone interact. energy: -5.448 local terms energy: -804.719157 where: bonds (distance) C4'-P energy: -143.645 bonds (distance) P-C4' energy: -158.606 flat angles C4'-P-C4' energy: -169.689 flat angles P-C4'-P energy: -111.645 tors. eta vs tors. theta energy: -221.133 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: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2611.201624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.201624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.003229 (E_RNA) where: Base-Base interactions energy: -1837.713 where: short stacking energy: -765.545 Base-Backbone interact. energy: -0.980 local terms energy: -773.310577 where: bonds (distance) C4'-P energy: -122.427 bonds (distance) P-C4' energy: -144.424 flat angles C4'-P-C4' energy: -174.777 flat angles P-C4'-P energy: -107.182 tors. eta vs tors. theta energy: -224.501 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2552.895459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.895459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.618657 (E_RNA) where: Base-Base interactions energy: -1764.126 where: short stacking energy: -738.934 Base-Backbone interact. energy: 1.610 local terms energy: -793.102863 where: bonds (distance) C4'-P energy: -142.601 bonds (distance) P-C4' energy: -141.382 flat angles C4'-P-C4' energy: -170.416 flat angles P-C4'-P energy: -114.126 tors. eta vs tors. theta energy: -224.578 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: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -2373.507920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2373.507920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.479921 (E_RNA) where: Base-Base interactions energy: -1637.440 where: short stacking energy: -683.707 Base-Backbone interact. energy: -1.958 local terms energy: -736.081288 where: bonds (distance) C4'-P energy: -122.947 bonds (distance) P-C4' energy: -149.849 flat angles C4'-P-C4' energy: -163.606 flat angles P-C4'-P energy: -105.619 tors. eta vs tors. theta energy: -194.061 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -2328.262072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.262072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.660833 (E_RNA) where: Base-Base interactions energy: -1637.778 where: short stacking energy: -695.880 Base-Backbone interact. energy: -0.613 local terms energy: -692.269540 where: bonds (distance) C4'-P energy: -116.170 bonds (distance) P-C4' energy: -129.922 flat angles C4'-P-C4' energy: -150.876 flat angles P-C4'-P energy: -105.223 tors. eta vs tors. theta energy: -190.079 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: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -2257.209414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.209414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.396777 (E_RNA) where: Base-Base interactions energy: -1584.564 where: short stacking energy: -643.862 Base-Backbone interact. energy: -2.325 local terms energy: -673.507747 where: bonds (distance) C4'-P energy: -130.927 bonds (distance) P-C4' energy: -131.052 flat angles C4'-P-C4' energy: -125.143 flat angles P-C4'-P energy: -93.301 tors. eta vs tors. theta energy: -193.085 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: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -2111.167170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.167170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.977562 (E_RNA) where: Base-Base interactions energy: -1492.962 where: short stacking energy: -624.710 Base-Backbone interact. energy: -2.245 local terms energy: -617.770554 where: bonds (distance) C4'-P energy: -134.314 bonds (distance) P-C4' energy: -99.507 flat angles C4'-P-C4' energy: -150.281 flat angles P-C4'-P energy: -73.498 tors. eta vs tors. theta energy: -160.171 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -2056.109359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.109359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.347724 (E_RNA) where: Base-Base interactions energy: -1424.210 where: short stacking energy: -608.667 Base-Backbone interact. energy: 1.195 local terms energy: -635.333107 where: bonds (distance) C4'-P energy: -110.191 bonds (distance) P-C4' energy: -138.300 flat angles C4'-P-C4' energy: -128.954 flat angles P-C4'-P energy: -69.154 tors. eta vs tors. theta energy: -188.735 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1992.297483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.297483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.461167 (E_RNA) where: Base-Base interactions energy: -1407.245 where: short stacking energy: -573.635 Base-Backbone interact. energy: 0.024 local terms energy: -588.240523 where: bonds (distance) C4'-P energy: -103.913 bonds (distance) P-C4' energy: -111.100 flat angles C4'-P-C4' energy: -151.253 flat angles P-C4'-P energy: -78.245 tors. eta vs tors. theta energy: -143.729 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: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1885.453756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.453756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.371938 (E_RNA) where: Base-Base interactions energy: -1334.470 where: short stacking energy: -534.557 Base-Backbone interact. energy: -4.146 local terms energy: -550.755804 where: bonds (distance) C4'-P energy: -100.831 bonds (distance) P-C4' energy: -112.361 flat angles C4'-P-C4' energy: -130.543 flat angles P-C4'-P energy: -86.202 tors. eta vs tors. theta energy: -120.818 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: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2740.855026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.855026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.791975 (E_RNA) where: Base-Base interactions energy: -1919.692 where: short stacking energy: -780.066 Base-Backbone interact. energy: -6.306 local terms energy: -817.793231 where: bonds (distance) C4'-P energy: -155.064 bonds (distance) P-C4' energy: -147.848 flat angles C4'-P-C4' energy: -169.184 flat angles P-C4'-P energy: -116.713 tors. eta vs tors. theta energy: -228.984 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: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2584.955899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.955899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.962147 (E_RNA) where: Base-Base interactions energy: -1777.525 where: short stacking energy: -729.613 Base-Backbone interact. energy: -0.968 local terms energy: -809.469010 where: bonds (distance) C4'-P energy: -153.335 bonds (distance) P-C4' energy: -155.759 flat angles C4'-P-C4' energy: -168.396 flat angles P-C4'-P energy: -112.776 tors. eta vs tors. theta energy: -219.203 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: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2548.841876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.841876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.164667 (E_RNA) where: Base-Base interactions energy: -1802.059 where: short stacking energy: -736.116 Base-Backbone interact. energy: -3.585 local terms energy: -745.520843 where: bonds (distance) C4'-P energy: -119.409 bonds (distance) P-C4' energy: -153.742 flat angles C4'-P-C4' energy: -171.516 flat angles P-C4'-P energy: -96.465 tors. eta vs tors. theta energy: -204.389 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -2321.945896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.945896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.731526 (E_RNA) where: Base-Base interactions energy: -1581.849 where: short stacking energy: -661.909 Base-Backbone interact. energy: -2.441 local terms energy: -739.441321 where: bonds (distance) C4'-P energy: -126.136 bonds (distance) P-C4' energy: -156.522 flat angles C4'-P-C4' energy: -159.376 flat angles P-C4'-P energy: -106.486 tors. eta vs tors. theta energy: -190.921 Dist. restrs. and SS energy: 1.786 (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: 8 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -2336.003780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.003780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.122375 (E_RNA) where: Base-Base interactions energy: -1630.012 where: short stacking energy: -693.392 Base-Backbone interact. energy: -2.172 local terms energy: -705.938019 where: bonds (distance) C4'-P energy: -113.537 bonds (distance) P-C4' energy: -139.135 flat angles C4'-P-C4' energy: -157.333 flat angles P-C4'-P energy: -99.475 tors. eta vs tors. theta energy: -196.458 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -2228.397613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.397613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.201629 (E_RNA) where: Base-Base interactions energy: -1557.149 where: short stacking energy: -628.691 Base-Backbone interact. energy: -4.707 local terms energy: -668.345580 where: bonds (distance) C4'-P energy: -127.060 bonds (distance) P-C4' energy: -127.636 flat angles C4'-P-C4' energy: -153.205 flat angles P-C4'-P energy: -88.505 tors. eta vs tors. theta energy: -171.940 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -2111.241505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.241505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.510984 (E_RNA) where: Base-Base interactions energy: -1480.836 where: short stacking energy: -615.274 Base-Backbone interact. energy: -1.936 local terms energy: -630.738682 where: bonds (distance) C4'-P energy: -126.952 bonds (distance) P-C4' energy: -135.864 flat angles C4'-P-C4' energy: -134.989 flat angles P-C4'-P energy: -79.035 tors. eta vs tors. theta energy: -153.898 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: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -2055.651726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.651726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.816276 (E_RNA) where: Base-Base interactions energy: -1422.565 where: short stacking energy: -588.001 Base-Backbone interact. energy: -2.638 local terms energy: -635.613484 where: bonds (distance) C4'-P energy: -124.390 bonds (distance) P-C4' energy: -133.102 flat angles C4'-P-C4' energy: -136.534 flat angles P-C4'-P energy: -96.188 tors. eta vs tors. theta energy: -145.400 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -2018.842436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.842436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.217035 (E_RNA) where: Base-Base interactions energy: -1400.707 where: short stacking energy: -577.977 Base-Backbone interact. energy: 1.668 local terms energy: -624.177722 where: bonds (distance) C4'-P energy: -122.468 bonds (distance) P-C4' energy: -109.190 flat angles C4'-P-C4' energy: -135.887 flat angles P-C4'-P energy: -95.917 tors. eta vs tors. theta energy: -160.715 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: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1846.342170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.342170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.430941 (E_RNA) where: Base-Base interactions energy: -1285.096 where: short stacking energy: -498.201 Base-Backbone interact. energy: -5.676 local terms energy: -560.658697 where: bonds (distance) C4'-P energy: -121.356 bonds (distance) P-C4' energy: -111.258 flat angles C4'-P-C4' energy: -133.783 flat angles P-C4'-P energy: -70.758 tors. eta vs tors. theta energy: -123.503 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: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2745.347166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2745.347166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.729688 (E_RNA) where: Base-Base interactions energy: -1914.932 where: short stacking energy: -779.680 Base-Backbone interact. energy: -2.490 local terms energy: -831.307478 where: bonds (distance) C4'-P energy: -166.570 bonds (distance) P-C4' energy: -136.331 flat angles C4'-P-C4' energy: -170.147 flat angles P-C4'-P energy: -126.100 tors. eta vs tors. theta energy: -232.159 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2588.617327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.617327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.477141 (E_RNA) where: Base-Base interactions energy: -1810.610 where: short stacking energy: -752.769 Base-Backbone interact. energy: -2.266 local terms energy: -777.600852 where: bonds (distance) C4'-P energy: -133.000 bonds (distance) P-C4' energy: -137.548 flat angles C4'-P-C4' energy: -164.677 flat angles P-C4'-P energy: -121.673 tors. eta vs tors. theta energy: -220.703 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -2551.049986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.049986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.575674 (E_RNA) where: Base-Base interactions energy: -1793.470 where: short stacking energy: -761.119 Base-Backbone interact. energy: -2.656 local terms energy: -757.450132 where: bonds (distance) C4'-P energy: -130.591 bonds (distance) P-C4' energy: -140.017 flat angles C4'-P-C4' energy: -169.214 flat angles P-C4'-P energy: -99.491 tors. eta vs tors. theta energy: -218.137 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2372.901048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.901048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.033189 (E_RNA) where: Base-Base interactions energy: -1643.191 where: short stacking energy: -712.788 Base-Backbone interact. energy: 2.297 local terms energy: -734.138334 where: bonds (distance) C4'-P energy: -138.876 bonds (distance) P-C4' energy: -134.510 flat angles C4'-P-C4' energy: -158.051 flat angles P-C4'-P energy: -100.694 tors. eta vs tors. theta energy: -202.008 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -2304.770190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.770190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.448582 (E_RNA) where: Base-Base interactions energy: -1597.243 where: short stacking energy: -694.831 Base-Backbone interact. energy: -1.645 local terms energy: -708.560949 where: bonds (distance) C4'-P energy: -133.238 bonds (distance) P-C4' energy: -132.268 flat angles C4'-P-C4' energy: -152.985 flat angles P-C4'-P energy: -100.275 tors. eta vs tors. theta energy: -189.794 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: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -2246.721951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.721951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.975234 (E_RNA) where: Base-Base interactions energy: -1583.911 where: short stacking energy: -634.584 Base-Backbone interact. energy: -0.586 local terms energy: -666.478788 where: bonds (distance) C4'-P energy: -118.694 bonds (distance) P-C4' energy: -128.669 flat angles C4'-P-C4' energy: -155.121 flat angles P-C4'-P energy: -82.142 tors. eta vs tors. theta energy: -181.853 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: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -2109.919273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.919273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.007695 (E_RNA) where: Base-Base interactions energy: -1454.927 where: short stacking energy: -612.621 Base-Backbone interact. energy: 2.960 local terms energy: -660.041330 where: bonds (distance) C4'-P energy: -146.288 bonds (distance) P-C4' energy: -104.522 flat angles C4'-P-C4' energy: -162.417 flat angles P-C4'-P energy: -85.931 tors. eta vs tors. theta energy: -160.884 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -2073.757758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.757758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.909448 (E_RNA) where: Base-Base interactions energy: -1471.200 where: short stacking energy: -587.296 Base-Backbone interact. energy: 2.554 local terms energy: -608.263163 where: bonds (distance) C4'-P energy: -115.445 bonds (distance) P-C4' energy: -127.980 flat angles C4'-P-C4' energy: -139.542 flat angles P-C4'-P energy: -79.846 tors. eta vs tors. theta energy: -145.450 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1954.972141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.972141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.421747 (E_RNA) where: Base-Base interactions energy: -1337.579 where: short stacking energy: -532.716 Base-Backbone interact. energy: -3.846 local terms energy: -618.997438 where: bonds (distance) C4'-P energy: -109.998 bonds (distance) P-C4' energy: -134.357 flat angles C4'-P-C4' energy: -147.867 flat angles P-C4'-P energy: -84.009 tors. eta vs tors. theta energy: -142.766 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1855.038577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.038577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.127168 (E_RNA) where: Base-Base interactions energy: -1314.708 where: short stacking energy: -550.833 Base-Backbone interact. energy: 5.480 local terms energy: -551.899666 where: bonds (distance) C4'-P energy: -122.402 bonds (distance) P-C4' energy: -112.267 flat angles C4'-P-C4' energy: -113.996 flat angles P-C4'-P energy: -76.400 tors. eta vs tors. theta energy: -126.834 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: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2732.852809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.852809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.198226 (E_RNA) where: Base-Base interactions energy: -1918.435 where: short stacking energy: -803.225 Base-Backbone interact. energy: -6.194 local terms energy: -811.569188 where: bonds (distance) C4'-P energy: -150.261 bonds (distance) P-C4' energy: -161.420 flat angles C4'-P-C4' energy: -166.895 flat angles P-C4'-P energy: -100.125 tors. eta vs tors. theta energy: -232.869 Dist. restrs. and SS energy: 3.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2551.441240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.441240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.158336 (E_RNA) where: Base-Base interactions energy: -1773.202 where: short stacking energy: -753.183 Base-Backbone interact. energy: -2.949 local terms energy: -777.006657 where: bonds (distance) C4'-P energy: -132.635 bonds (distance) P-C4' energy: -151.827 flat angles C4'-P-C4' energy: -160.702 flat angles P-C4'-P energy: -117.192 tors. eta vs tors. theta energy: -214.652 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: 6 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -2570.504875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.504875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.678246 (E_RNA) where: Base-Base interactions energy: -1773.235 where: short stacking energy: -752.870 Base-Backbone interact. energy: 4.115 local terms energy: -802.558511 where: bonds (distance) C4'-P energy: -131.126 bonds (distance) P-C4' energy: -155.685 flat angles C4'-P-C4' energy: -182.897 flat angles P-C4'-P energy: -110.844 tors. eta vs tors. theta energy: -222.007 Dist. restrs. and SS energy: 1.173 (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: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2404.212706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.212706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.840325 (E_RNA) where: Base-Base interactions energy: -1648.067 where: short stacking energy: -688.986 Base-Backbone interact. energy: -0.826 local terms energy: -757.946848 where: bonds (distance) C4'-P energy: -145.731 bonds (distance) P-C4' energy: -151.690 flat angles C4'-P-C4' energy: -162.272 flat angles P-C4'-P energy: -95.431 tors. eta vs tors. theta energy: -202.823 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: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -2251.148387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.148387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.862935 (E_RNA) where: Base-Base interactions energy: -1540.913 where: short stacking energy: -661.887 Base-Backbone interact. energy: -0.285 local terms energy: -712.664856 where: bonds (distance) C4'-P energy: -123.611 bonds (distance) P-C4' energy: -150.488 flat angles C4'-P-C4' energy: -155.074 flat angles P-C4'-P energy: -117.552 tors. eta vs tors. theta energy: -165.940 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: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -2243.942570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.942570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.870574 (E_RNA) where: Base-Base interactions energy: -1555.559 where: short stacking energy: -628.206 Base-Backbone interact. energy: -1.862 local terms energy: -690.449320 where: bonds (distance) C4'-P energy: -141.999 bonds (distance) P-C4' energy: -144.590 flat angles C4'-P-C4' energy: -150.052 flat angles P-C4'-P energy: -85.260 tors. eta vs tors. theta energy: -168.548 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -2106.030040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.030040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.113841 (E_RNA) where: Base-Base interactions energy: -1464.152 where: short stacking energy: -584.908 Base-Backbone interact. energy: -0.034 local terms energy: -643.927637 where: bonds (distance) C4'-P energy: -126.528 bonds (distance) P-C4' energy: -133.364 flat angles C4'-P-C4' energy: -139.354 flat angles P-C4'-P energy: -89.433 tors. eta vs tors. theta energy: -155.248 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: 8, replica: 4 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -2083.175704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.175704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.835961 (E_RNA) where: Base-Base interactions energy: -1452.865 where: short stacking energy: -580.759 Base-Backbone interact. energy: -2.787 local terms energy: -630.183831 where: bonds (distance) C4'-P energy: -120.852 bonds (distance) P-C4' energy: -122.695 flat angles C4'-P-C4' energy: -138.195 flat angles P-C4'-P energy: -89.771 tors. eta vs tors. theta energy: -158.671 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -2005.874953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.874953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.755820 (E_RNA) where: Base-Base interactions energy: -1431.555 where: short stacking energy: -582.225 Base-Backbone interact. energy: -3.273 local terms energy: -573.927168 where: bonds (distance) C4'-P energy: -116.123 bonds (distance) P-C4' energy: -94.829 flat angles C4'-P-C4' energy: -118.285 flat angles P-C4'-P energy: -92.462 tors. eta vs tors. theta energy: -152.228 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: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1847.811809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.811809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.541983 (E_RNA) where: Base-Base interactions energy: -1273.133 where: short stacking energy: -521.481 Base-Backbone interact. energy: -1.093 local terms energy: -582.316177 where: bonds (distance) C4'-P energy: -117.654 bonds (distance) P-C4' energy: -130.518 flat angles C4'-P-C4' energy: -126.374 flat angles P-C4'-P energy: -67.344 tors. eta vs tors. theta energy: -140.426 Dist. restrs. and SS energy: 8.730 (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: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2707.025607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.025607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.285810 (E_RNA) where: Base-Base interactions energy: -1892.691 where: short stacking energy: -795.182 Base-Backbone interact. energy: -5.368 local terms energy: -813.226600 where: bonds (distance) C4'-P energy: -141.665 bonds (distance) P-C4' energy: -148.798 flat angles C4'-P-C4' energy: -176.406 flat angles P-C4'-P energy: -118.360 tors. eta vs tors. theta energy: -227.998 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2583.447992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.447992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.786586 (E_RNA) where: Base-Base interactions energy: -1798.524 where: short stacking energy: -760.426 Base-Backbone interact. energy: -1.547 local terms energy: -785.715633 where: bonds (distance) C4'-P energy: -141.352 bonds (distance) P-C4' energy: -139.500 flat angles C4'-P-C4' energy: -178.136 flat angles P-C4'-P energy: -102.141 tors. eta vs tors. theta energy: -224.586 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: 3, replica: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2550.270928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.270928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.702367 (E_RNA) where: Base-Base interactions energy: -1744.695 where: short stacking energy: -750.026 Base-Backbone interact. energy: -5.767 local terms energy: -802.240392 where: bonds (distance) C4'-P energy: -146.908 bonds (distance) P-C4' energy: -168.098 flat angles C4'-P-C4' energy: -156.574 flat angles P-C4'-P energy: -106.723 tors. eta vs tors. theta energy: -223.938 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -2437.387837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.387837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.738101 (E_RNA) where: Base-Base interactions energy: -1699.546 where: short stacking energy: -713.528 Base-Backbone interact. energy: -1.118 local terms energy: -739.074261 where: bonds (distance) C4'-P energy: -130.780 bonds (distance) P-C4' energy: -142.606 flat angles C4'-P-C4' energy: -150.472 flat angles P-C4'-P energy: -111.669 tors. eta vs tors. theta energy: -203.547 Dist. restrs. and SS energy: 2.350 (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: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -2246.743038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.743038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.961612 (E_RNA) where: Base-Base interactions energy: -1566.922 where: short stacking energy: -641.413 Base-Backbone interact. energy: -4.439 local terms energy: -678.599818 where: bonds (distance) C4'-P energy: -120.700 bonds (distance) P-C4' energy: -138.638 flat angles C4'-P-C4' energy: -155.718 flat angles P-C4'-P energy: -91.911 tors. eta vs tors. theta energy: -171.632 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -2185.907488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.907488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.807743 (E_RNA) where: Base-Base interactions energy: -1517.560 where: short stacking energy: -642.830 Base-Backbone interact. energy: 3.935 local terms energy: -674.182611 where: bonds (distance) C4'-P energy: -120.744 bonds (distance) P-C4' energy: -124.312 flat angles C4'-P-C4' energy: -145.319 flat angles P-C4'-P energy: -99.701 tors. eta vs tors. theta energy: -184.107 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: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -2084.093142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.093142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.417716 (E_RNA) where: Base-Base interactions energy: -1465.868 where: short stacking energy: -603.739 Base-Backbone interact. energy: 2.055 local terms energy: -622.604738 where: bonds (distance) C4'-P energy: -121.766 bonds (distance) P-C4' energy: -135.576 flat angles C4'-P-C4' energy: -136.822 flat angles P-C4'-P energy: -79.869 tors. eta vs tors. theta energy: -148.571 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: 8, replica: 4 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -2107.941623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.941623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.794640 (E_RNA) where: Base-Base interactions energy: -1489.682 where: short stacking energy: -615.355 Base-Backbone interact. energy: -0.053 local terms energy: -623.060187 where: bonds (distance) C4'-P energy: -96.727 bonds (distance) P-C4' energy: -128.732 flat angles C4'-P-C4' energy: -141.547 flat angles P-C4'-P energy: -83.887 tors. eta vs tors. theta energy: -172.166 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -2007.481402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.481402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.295827 (E_RNA) where: Base-Base interactions energy: -1389.812 where: short stacking energy: -575.393 Base-Backbone interact. energy: -2.092 local terms energy: -618.392416 where: bonds (distance) C4'-P energy: -120.017 bonds (distance) P-C4' energy: -129.053 flat angles C4'-P-C4' energy: -130.807 flat angles P-C4'-P energy: -88.477 tors. eta vs tors. theta energy: -150.037 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: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1864.991270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.991270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.443486 (E_RNA) where: Base-Base interactions energy: -1310.128 where: short stacking energy: -519.933 Base-Backbone interact. energy: -2.679 local terms energy: -556.636724 where: bonds (distance) C4'-P energy: -124.338 bonds (distance) P-C4' energy: -82.954 flat angles C4'-P-C4' energy: -127.870 flat angles P-C4'-P energy: -89.101 tors. eta vs tors. theta energy: -132.374 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -2720.067409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.067409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.063954 (E_RNA) where: Base-Base interactions energy: -1894.625 where: short stacking energy: -775.336 Base-Backbone interact. energy: -5.810 local terms energy: -825.628374 where: bonds (distance) C4'-P energy: -146.796 bonds (distance) P-C4' energy: -149.495 flat angles C4'-P-C4' energy: -170.346 flat angles P-C4'-P energy: -130.776 tors. eta vs tors. theta energy: -228.216 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2601.883818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.883818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.490302 (E_RNA) where: Base-Base interactions energy: -1792.124 where: short stacking energy: -772.406 Base-Backbone interact. energy: -2.415 local terms energy: -808.951842 where: bonds (distance) C4'-P energy: -137.805 bonds (distance) P-C4' energy: -160.703 flat angles C4'-P-C4' energy: -159.829 flat angles P-C4'-P energy: -117.480 tors. eta vs tors. theta energy: -233.134 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2514.099871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.099871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.575812 (E_RNA) where: Base-Base interactions energy: -1724.241 where: short stacking energy: -737.107 Base-Backbone interact. energy: 0.140 local terms energy: -792.474844 where: bonds (distance) C4'-P energy: -137.698 bonds (distance) P-C4' energy: -147.216 flat angles C4'-P-C4' energy: -176.727 flat angles P-C4'-P energy: -114.634 tors. eta vs tors. theta energy: -216.201 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: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -2413.613991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.613991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.552789 (E_RNA) where: Base-Base interactions energy: -1635.119 where: short stacking energy: -681.246 Base-Backbone interact. energy: -2.261 local terms energy: -778.173071 where: bonds (distance) C4'-P energy: -132.907 bonds (distance) P-C4' energy: -165.813 flat angles C4'-P-C4' energy: -158.386 flat angles P-C4'-P energy: -121.736 tors. eta vs tors. theta energy: -199.331 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: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -2318.558646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.558646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.060236 (E_RNA) where: Base-Base interactions energy: -1618.987 where: short stacking energy: -676.673 Base-Backbone interact. energy: 0.142 local terms energy: -701.215146 where: bonds (distance) C4'-P energy: -137.865 bonds (distance) P-C4' energy: -122.586 flat angles C4'-P-C4' energy: -148.154 flat angles P-C4'-P energy: -98.392 tors. eta vs tors. theta energy: -194.218 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -2170.958663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.958663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.541417 (E_RNA) where: Base-Base interactions energy: -1502.868 where: short stacking energy: -632.389 Base-Backbone interact. energy: -1.861 local terms energy: -668.813033 where: bonds (distance) C4'-P energy: -128.035 bonds (distance) P-C4' energy: -121.904 flat angles C4'-P-C4' energy: -144.618 flat angles P-C4'-P energy: -92.031 tors. eta vs tors. theta energy: -182.225 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -2097.119322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.119322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.773125 (E_RNA) where: Base-Base interactions energy: -1430.592 where: short stacking energy: -568.513 Base-Backbone interact. energy: -2.451 local terms energy: -666.729997 where: bonds (distance) C4'-P energy: -129.127 bonds (distance) P-C4' energy: -134.647 flat angles C4'-P-C4' energy: -149.390 flat angles P-C4'-P energy: -104.263 tors. eta vs tors. theta energy: -149.302 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -2057.630967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.630967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.854882 (E_RNA) where: Base-Base interactions energy: -1443.283 where: short stacking energy: -587.220 Base-Backbone interact. energy: -0.253 local terms energy: -618.318031 where: bonds (distance) C4'-P energy: -126.420 bonds (distance) P-C4' energy: -106.511 flat angles C4'-P-C4' energy: -131.810 flat angles P-C4'-P energy: -85.834 tors. eta vs tors. theta energy: -167.743 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -2015.043681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.043681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.324622 (E_RNA) where: Base-Base interactions energy: -1379.574 where: short stacking energy: -563.824 Base-Backbone interact. energy: -0.611 local terms energy: -638.139910 where: bonds (distance) C4'-P energy: -126.220 bonds (distance) P-C4' energy: -119.120 flat angles C4'-P-C4' energy: -134.274 flat angles P-C4'-P energy: -106.753 tors. eta vs tors. theta energy: -151.773 Dist. restrs. and SS energy: 3.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1870.585968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.585968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.177097 (E_RNA) where: Base-Base interactions energy: -1309.770 where: short stacking energy: -515.937 Base-Backbone interact. energy: -0.467 local terms energy: -563.940896 where: bonds (distance) C4'-P energy: -109.482 bonds (distance) P-C4' energy: -110.285 flat angles C4'-P-C4' energy: -126.663 flat angles P-C4'-P energy: -80.625 tors. eta vs tors. theta energy: -136.886 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: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2707.880882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.880882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.663632 (E_RNA) where: Base-Base interactions energy: -1910.612 where: short stacking energy: -789.447 Base-Backbone interact. energy: -8.651 local terms energy: -792.401091 where: bonds (distance) C4'-P energy: -135.082 bonds (distance) P-C4' energy: -155.987 flat angles C4'-P-C4' energy: -165.495 flat angles P-C4'-P energy: -110.946 tors. eta vs tors. theta energy: -224.892 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2652.748724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.748724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.244075 (E_RNA) where: Base-Base interactions energy: -1843.760 where: short stacking energy: -787.810 Base-Backbone interact. energy: -3.984 local terms energy: -807.499977 where: bonds (distance) C4'-P energy: -146.624 bonds (distance) P-C4' energy: -146.941 flat angles C4'-P-C4' energy: -171.420 flat angles P-C4'-P energy: -115.161 tors. eta vs tors. theta energy: -227.353 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2504.366507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.366507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2508.086598 (E_RNA) where: Base-Base interactions energy: -1754.534 where: short stacking energy: -723.578 Base-Backbone interact. energy: -5.266 local terms energy: -748.286039 where: bonds (distance) C4'-P energy: -133.615 bonds (distance) P-C4' energy: -146.569 flat angles C4'-P-C4' energy: -153.301 flat angles P-C4'-P energy: -100.944 tors. eta vs tors. theta energy: -213.857 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -2431.461092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.461092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.329690 (E_RNA) where: Base-Base interactions energy: -1700.180 where: short stacking energy: -726.316 Base-Backbone interact. energy: -1.658 local terms energy: -731.491572 where: bonds (distance) C4'-P energy: -122.978 bonds (distance) P-C4' energy: -156.793 flat angles C4'-P-C4' energy: -154.006 flat angles P-C4'-P energy: -95.734 tors. eta vs tors. theta energy: -201.981 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: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -2345.535592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.535592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.887933 (E_RNA) where: Base-Base interactions energy: -1634.031 where: short stacking energy: -677.651 Base-Backbone interact. energy: -0.012 local terms energy: -713.844870 where: bonds (distance) C4'-P energy: -133.749 bonds (distance) P-C4' energy: -122.077 flat angles C4'-P-C4' energy: -155.631 flat angles P-C4'-P energy: -103.484 tors. eta vs tors. theta energy: -198.903 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: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -2194.740905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.740905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.170193 (E_RNA) where: Base-Base interactions energy: -1499.293 where: short stacking energy: -620.378 Base-Backbone interact. energy: -1.180 local terms energy: -696.697027 where: bonds (distance) C4'-P energy: -133.939 bonds (distance) P-C4' energy: -138.126 flat angles C4'-P-C4' energy: -146.798 flat angles P-C4'-P energy: -98.792 tors. eta vs tors. theta energy: -179.042 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -2108.459411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.459411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.790958 (E_RNA) where: Base-Base interactions energy: -1448.416 where: short stacking energy: -586.564 Base-Backbone interact. energy: -2.625 local terms energy: -660.750344 where: bonds (distance) C4'-P energy: -108.660 bonds (distance) P-C4' energy: -136.796 flat angles C4'-P-C4' energy: -148.293 flat angles P-C4'-P energy: -103.030 tors. eta vs tors. theta energy: -163.971 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: 4 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -2045.209068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.209068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.730525 (E_RNA) where: Base-Base interactions energy: -1416.011 where: short stacking energy: -579.244 Base-Backbone interact. energy: -0.534 local terms energy: -633.186069 where: bonds (distance) C4'-P energy: -128.593 bonds (distance) P-C4' energy: -134.376 flat angles C4'-P-C4' energy: -150.080 flat angles P-C4'-P energy: -67.076 tors. eta vs tors. theta energy: -153.060 Dist. restrs. and SS energy: 4.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1971.184349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.184349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.473624 (E_RNA) where: Base-Base interactions energy: -1358.990 where: short stacking energy: -543.686 Base-Backbone interact. energy: -0.883 local terms energy: -614.601239 where: bonds (distance) C4'-P energy: -118.925 bonds (distance) P-C4' energy: -149.409 flat angles C4'-P-C4' energy: -133.115 flat angles P-C4'-P energy: -82.146 tors. eta vs tors. theta energy: -131.006 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1876.531787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.531787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.666410 (E_RNA) where: Base-Base interactions energy: -1333.346 where: short stacking energy: -530.199 Base-Backbone interact. energy: -3.510 local terms energy: -543.810274 where: bonds (distance) C4'-P energy: -105.090 bonds (distance) P-C4' energy: -118.296 flat angles C4'-P-C4' energy: -118.594 flat angles P-C4'-P energy: -75.615 tors. eta vs tors. theta energy: -126.215 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: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -2747.371802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2747.371802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.690618 (E_RNA) where: Base-Base interactions energy: -1929.707 where: short stacking energy: -809.025 Base-Backbone interact. energy: -2.175 local terms energy: -820.808575 where: bonds (distance) C4'-P energy: -142.193 bonds (distance) P-C4' energy: -150.234 flat angles C4'-P-C4' energy: -182.906 flat angles P-C4'-P energy: -120.741 tors. eta vs tors. theta energy: -224.733 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2580.250681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.250681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.289411 (E_RNA) where: Base-Base interactions energy: -1776.421 where: short stacking energy: -777.381 Base-Backbone interact. energy: -1.867 local terms energy: -805.001409 where: bonds (distance) C4'-P energy: -152.732 bonds (distance) P-C4' energy: -135.367 flat angles C4'-P-C4' energy: -173.374 flat angles P-C4'-P energy: -112.670 tors. eta vs tors. theta energy: -230.859 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: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2523.185283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.185283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.984571 (E_RNA) where: Base-Base interactions energy: -1732.246 where: short stacking energy: -723.844 Base-Backbone interact. energy: -0.786 local terms energy: -791.952455 where: bonds (distance) C4'-P energy: -153.610 bonds (distance) P-C4' energy: -142.097 flat angles C4'-P-C4' energy: -173.276 flat angles P-C4'-P energy: -108.822 tors. eta vs tors. theta energy: -214.148 Dist. restrs. and SS energy: 1.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -2350.722736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.722736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2354.468712 (E_RNA) where: Base-Base interactions energy: -1632.177 where: short stacking energy: -684.030 Base-Backbone interact. energy: -4.803 local terms energy: -717.488739 where: bonds (distance) C4'-P energy: -131.255 bonds (distance) P-C4' energy: -131.183 flat angles C4'-P-C4' energy: -160.307 flat angles P-C4'-P energy: -112.605 tors. eta vs tors. theta energy: -182.139 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: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -2354.999032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.999032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.201228 (E_RNA) where: Base-Base interactions energy: -1666.455 where: short stacking energy: -690.209 Base-Backbone interact. energy: -1.694 local terms energy: -688.052356 where: bonds (distance) C4'-P energy: -120.730 bonds (distance) P-C4' energy: -123.129 flat angles C4'-P-C4' energy: -151.320 flat angles P-C4'-P energy: -100.379 tors. eta vs tors. theta energy: -192.494 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -2190.834418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.834418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.773059 (E_RNA) where: Base-Base interactions energy: -1533.034 where: short stacking energy: -650.433 Base-Backbone interact. energy: 0.924 local terms energy: -661.663518 where: bonds (distance) C4'-P energy: -102.171 bonds (distance) P-C4' energy: -137.681 flat angles C4'-P-C4' energy: -153.792 flat angles P-C4'-P energy: -90.893 tors. eta vs tors. theta energy: -177.127 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: 7, replica: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -2161.519260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.519260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.292885 (E_RNA) where: Base-Base interactions energy: -1493.922 where: short stacking energy: -623.712 Base-Backbone interact. energy: 4.199 local terms energy: -675.570466 where: bonds (distance) C4'-P energy: -132.093 bonds (distance) P-C4' energy: -122.989 flat angles C4'-P-C4' energy: -162.094 flat angles P-C4'-P energy: -92.090 tors. eta vs tors. theta energy: -166.305 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -2019.038618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.038618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.153265 (E_RNA) where: Base-Base interactions energy: -1389.460 where: short stacking energy: -587.191 Base-Backbone interact. energy: 1.065 local terms energy: -633.757500 where: bonds (distance) C4'-P energy: -115.175 bonds (distance) P-C4' energy: -116.951 flat angles C4'-P-C4' energy: -146.181 flat angles P-C4'-P energy: -97.035 tors. eta vs tors. theta energy: -158.416 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1998.964257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.964257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.330488 (E_RNA) where: Base-Base interactions energy: -1384.351 where: short stacking energy: -570.344 Base-Backbone interact. energy: -2.563 local terms energy: -617.416347 where: bonds (distance) C4'-P energy: -104.955 bonds (distance) P-C4' energy: -139.417 flat angles C4'-P-C4' energy: -134.373 flat angles P-C4'-P energy: -81.684 tors. eta vs tors. theta energy: -156.987 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1862.995045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.995045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.517752 (E_RNA) where: Base-Base interactions energy: -1331.869 where: short stacking energy: -551.940 Base-Backbone interact. energy: -0.536 local terms energy: -540.113353 where: bonds (distance) C4'-P energy: -99.833 bonds (distance) P-C4' energy: -99.800 flat angles C4'-P-C4' energy: -116.183 flat angles P-C4'-P energy: -74.187 tors. eta vs tors. theta energy: -150.110 Dist. restrs. and SS energy: 9.523 (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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2711.579222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.579222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.454154 (E_RNA) where: Base-Base interactions energy: -1885.495 where: short stacking energy: -776.052 Base-Backbone interact. energy: -6.687 local terms energy: -821.272267 where: bonds (distance) C4'-P energy: -158.173 bonds (distance) P-C4' energy: -152.373 flat angles C4'-P-C4' energy: -170.829 flat angles P-C4'-P energy: -114.179 tors. eta vs tors. theta energy: -225.717 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2593.303733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.303733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.789312 (E_RNA) where: Base-Base interactions energy: -1805.047 where: short stacking energy: -780.966 Base-Backbone interact. energy: -1.355 local terms energy: -788.387577 where: bonds (distance) C4'-P energy: -149.204 bonds (distance) P-C4' energy: -135.641 flat angles C4'-P-C4' energy: -158.505 flat angles P-C4'-P energy: -111.564 tors. eta vs tors. theta energy: -233.473 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2530.178836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.178836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.013080 (E_RNA) where: Base-Base interactions energy: -1758.873 where: short stacking energy: -747.936 Base-Backbone interact. energy: -2.767 local terms energy: -770.372384 where: bonds (distance) C4'-P energy: -147.713 bonds (distance) P-C4' energy: -140.278 flat angles C4'-P-C4' energy: -173.687 flat angles P-C4'-P energy: -100.442 tors. eta vs tors. theta energy: -208.253 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2345.360020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.360020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.112392 (E_RNA) where: Base-Base interactions energy: -1621.936 where: short stacking energy: -665.853 Base-Backbone interact. energy: 0.382 local terms energy: -725.558416 where: bonds (distance) C4'-P energy: -129.166 bonds (distance) P-C4' energy: -143.947 flat angles C4'-P-C4' energy: -156.694 flat angles P-C4'-P energy: -94.397 tors. eta vs tors. theta energy: -201.354 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: 5, replica: 8 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -2328.587023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.587023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.906487 (E_RNA) where: Base-Base interactions energy: -1642.822 where: short stacking energy: -679.830 Base-Backbone interact. energy: -3.696 local terms energy: -683.388700 where: bonds (distance) C4'-P energy: -112.361 bonds (distance) P-C4' energy: -144.650 flat angles C4'-P-C4' energy: -140.452 flat angles P-C4'-P energy: -94.579 tors. eta vs tors. theta energy: -191.347 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -2167.040101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.040101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.772979 (E_RNA) where: Base-Base interactions energy: -1483.547 where: short stacking energy: -615.177 Base-Backbone interact. energy: -4.613 local terms energy: -680.612754 where: bonds (distance) C4'-P energy: -136.006 bonds (distance) P-C4' energy: -129.044 flat angles C4'-P-C4' energy: -145.726 flat angles P-C4'-P energy: -98.438 tors. eta vs tors. theta energy: -171.399 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -2119.443990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.443990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.674303 (E_RNA) where: Base-Base interactions energy: -1475.431 where: short stacking energy: -619.578 Base-Backbone interact. energy: -2.897 local terms energy: -644.345891 where: bonds (distance) C4'-P energy: -135.526 bonds (distance) P-C4' energy: -117.530 flat angles C4'-P-C4' energy: -146.827 flat angles P-C4'-P energy: -74.862 tors. eta vs tors. theta energy: -169.601 Dist. restrs. and SS energy: 3.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -2040.529738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.529738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.360729 (E_RNA) where: Base-Base interactions energy: -1429.205 where: short stacking energy: -582.176 Base-Backbone interact. energy: 9.725 local terms energy: -623.880808 where: bonds (distance) C4'-P energy: -120.389 bonds (distance) P-C4' energy: -130.757 flat angles C4'-P-C4' energy: -150.285 flat angles P-C4'-P energy: -68.088 tors. eta vs tors. theta energy: -154.363 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1993.388604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.388604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.029502 (E_RNA) where: Base-Base interactions energy: -1389.947 where: short stacking energy: -564.365 Base-Backbone interact. energy: -3.324 local terms energy: -603.758454 where: bonds (distance) C4'-P energy: -129.548 bonds (distance) P-C4' energy: -113.790 flat angles C4'-P-C4' energy: -129.707 flat angles P-C4'-P energy: -87.577 tors. eta vs tors. theta energy: -143.137 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: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1845.088524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.088524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.648868 (E_RNA) where: Base-Base interactions energy: -1316.581 where: short stacking energy: -531.425 Base-Backbone interact. energy: 1.846 local terms energy: -545.913621 where: bonds (distance) C4'-P energy: -100.875 bonds (distance) P-C4' energy: -129.070 flat angles C4'-P-C4' energy: -117.028 flat angles P-C4'-P energy: -74.174 tors. eta vs tors. theta energy: -124.767 Dist. restrs. and SS energy: 15.560 (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: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2729.267488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.267488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.228183 (E_RNA) where: Base-Base interactions energy: -1886.044 where: short stacking energy: -784.986 Base-Backbone interact. energy: -8.436 local terms energy: -837.747698 where: bonds (distance) C4'-P energy: -155.157 bonds (distance) P-C4' energy: -166.441 flat angles C4'-P-C4' energy: -174.750 flat angles P-C4'-P energy: -116.657 tors. eta vs tors. theta energy: -224.743 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2566.914628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.914628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.919287 (E_RNA) where: Base-Base interactions energy: -1775.884 where: short stacking energy: -763.249 Base-Backbone interact. energy: -0.171 local terms energy: -792.864295 where: bonds (distance) C4'-P energy: -149.233 bonds (distance) P-C4' energy: -155.751 flat angles C4'-P-C4' energy: -162.451 flat angles P-C4'-P energy: -112.521 tors. eta vs tors. theta energy: -212.908 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: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2516.591424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.591424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.189340 (E_RNA) where: Base-Base interactions energy: -1756.214 where: short stacking energy: -746.596 Base-Backbone interact. energy: -6.679 local terms energy: -755.295679 where: bonds (distance) C4'-P energy: -137.729 bonds (distance) P-C4' energy: -144.593 flat angles C4'-P-C4' energy: -155.446 flat angles P-C4'-P energy: -116.498 tors. eta vs tors. theta energy: -201.030 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: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2374.309150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.309150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.472854 (E_RNA) where: Base-Base interactions energy: -1662.558 where: short stacking energy: -671.065 Base-Backbone interact. energy: -4.362 local terms energy: -709.553673 where: bonds (distance) C4'-P energy: -126.241 bonds (distance) P-C4' energy: -143.574 flat angles C4'-P-C4' energy: -153.554 flat angles P-C4'-P energy: -98.662 tors. eta vs tors. theta energy: -187.523 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -2331.181747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.181747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.747074 (E_RNA) where: Base-Base interactions energy: -1633.151 where: short stacking energy: -684.094 Base-Backbone interact. energy: -1.868 local terms energy: -698.728499 where: bonds (distance) C4'-P energy: -123.507 bonds (distance) P-C4' energy: -119.504 flat angles C4'-P-C4' energy: -154.894 flat angles P-C4'-P energy: -108.730 tors. eta vs tors. theta energy: -192.094 Dist. restrs. and SS energy: 2.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -2145.656484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.656484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.620065 (E_RNA) where: Base-Base interactions energy: -1461.499 where: short stacking energy: -597.712 Base-Backbone interact. energy: -1.875 local terms energy: -684.245962 where: bonds (distance) C4'-P energy: -127.947 bonds (distance) P-C4' energy: -148.361 flat angles C4'-P-C4' energy: -154.434 flat angles P-C4'-P energy: -98.830 tors. eta vs tors. theta energy: -154.674 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -2104.437920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.437920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.266723 (E_RNA) where: Base-Base interactions energy: -1454.790 where: short stacking energy: -603.064 Base-Backbone interact. energy: -3.284 local terms energy: -649.192482 where: bonds (distance) C4'-P energy: -149.261 bonds (distance) P-C4' energy: -126.662 flat angles C4'-P-C4' energy: -134.665 flat angles P-C4'-P energy: -78.344 tors. eta vs tors. theta energy: -160.261 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: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -2033.251114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.251114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.897334 (E_RNA) where: Base-Base interactions energy: -1412.118 where: short stacking energy: -578.808 Base-Backbone interact. energy: -1.765 local terms energy: -622.013802 where: bonds (distance) C4'-P energy: -112.400 bonds (distance) P-C4' energy: -114.631 flat angles C4'-P-C4' energy: -147.606 flat angles P-C4'-P energy: -92.036 tors. eta vs tors. theta energy: -155.341 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: 9, replica: 10 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1980.193222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.193222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.379579 (E_RNA) where: Base-Base interactions energy: -1402.603 where: short stacking energy: -584.122 Base-Backbone interact. energy: -1.301 local terms energy: -578.475149 where: bonds (distance) C4'-P energy: -101.104 bonds (distance) P-C4' energy: -122.995 flat angles C4'-P-C4' energy: -126.140 flat angles P-C4'-P energy: -80.705 tors. eta vs tors. theta energy: -147.532 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1866.161237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.161237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.111246 (E_RNA) where: Base-Base interactions energy: -1286.282 where: short stacking energy: -520.585 Base-Backbone interact. energy: -2.592 local terms energy: -581.237203 where: bonds (distance) C4'-P energy: -109.856 bonds (distance) P-C4' energy: -124.652 flat angles C4'-P-C4' energy: -115.164 flat angles P-C4'-P energy: -86.912 tors. eta vs tors. theta energy: -144.653 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: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2753.395171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2753.395171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.599464 (E_RNA) where: Base-Base interactions energy: -1926.148 where: short stacking energy: -796.035 Base-Backbone interact. energy: -3.426 local terms energy: -828.025914 where: bonds (distance) C4'-P energy: -158.406 bonds (distance) P-C4' energy: -147.982 flat angles C4'-P-C4' energy: -169.912 flat angles P-C4'-P energy: -124.747 tors. eta vs tors. theta energy: -226.979 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: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -2593.477645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.477645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.657925 (E_RNA) where: Base-Base interactions energy: -1783.354 where: short stacking energy: -738.932 Base-Backbone interact. energy: 2.771 local terms energy: -814.075562 where: bonds (distance) C4'-P energy: -142.396 bonds (distance) P-C4' energy: -149.313 flat angles C4'-P-C4' energy: -175.965 flat angles P-C4'-P energy: -124.307 tors. eta vs tors. theta energy: -222.095 Dist. restrs. and SS energy: 1.180 (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: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2497.029433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.029433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.176544 (E_RNA) where: Base-Base interactions energy: -1759.776 where: short stacking energy: -744.829 Base-Backbone interact. energy: -5.619 local terms energy: -733.781297 where: bonds (distance) C4'-P energy: -128.119 bonds (distance) P-C4' energy: -118.681 flat angles C4'-P-C4' energy: -179.129 flat angles P-C4'-P energy: -112.225 tors. eta vs tors. theta energy: -195.627 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -2344.236265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.236265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.568517 (E_RNA) where: Base-Base interactions energy: -1630.829 where: short stacking energy: -687.673 Base-Backbone interact. energy: -2.747 local terms energy: -712.992377 where: bonds (distance) C4'-P energy: -125.338 bonds (distance) P-C4' energy: -143.878 flat angles C4'-P-C4' energy: -142.737 flat angles P-C4'-P energy: -110.462 tors. eta vs tors. theta energy: -190.577 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -2304.244777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.244777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.457809 (E_RNA) where: Base-Base interactions energy: -1595.231 where: short stacking energy: -672.014 Base-Backbone interact. energy: 0.198 local terms energy: -711.425536 where: bonds (distance) C4'-P energy: -140.158 bonds (distance) P-C4' energy: -145.844 flat angles C4'-P-C4' energy: -143.723 flat angles P-C4'-P energy: -100.585 tors. eta vs tors. theta energy: -181.116 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -2178.341042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.341042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.029610 (E_RNA) where: Base-Base interactions energy: -1518.331 where: short stacking energy: -646.024 Base-Backbone interact. energy: -6.069 local terms energy: -656.629683 where: bonds (distance) C4'-P energy: -114.961 bonds (distance) P-C4' energy: -120.192 flat angles C4'-P-C4' energy: -153.322 flat angles P-C4'-P energy: -100.394 tors. eta vs tors. theta energy: -167.760 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -2045.424244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.424244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.556277 (E_RNA) where: Base-Base interactions energy: -1415.036 where: short stacking energy: -572.532 Base-Backbone interact. energy: 2.306 local terms energy: -634.826248 where: bonds (distance) C4'-P energy: -119.011 bonds (distance) P-C4' energy: -117.146 flat angles C4'-P-C4' energy: -153.748 flat angles P-C4'-P energy: -101.068 tors. eta vs tors. theta energy: -143.853 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -2037.134632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.134632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.003957 (E_RNA) where: Base-Base interactions energy: -1397.449 where: short stacking energy: -589.480 Base-Backbone interact. energy: -3.053 local terms energy: -640.501483 where: bonds (distance) C4'-P energy: -122.049 bonds (distance) P-C4' energy: -127.037 flat angles C4'-P-C4' energy: -132.428 flat angles P-C4'-P energy: -106.156 tors. eta vs tors. theta energy: -152.832 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: 9, replica: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1954.440937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.440937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.435846 (E_RNA) where: Base-Base interactions energy: -1341.266 where: short stacking energy: -543.897 Base-Backbone interact. energy: -2.691 local terms energy: -618.478440 where: bonds (distance) C4'-P energy: -109.855 bonds (distance) P-C4' energy: -139.156 flat angles C4'-P-C4' energy: -148.088 flat angles P-C4'-P energy: -69.617 tors. eta vs tors. theta energy: -151.762 Dist. restrs. and SS energy: 7.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1854.097437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.097437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.991374 (E_RNA) where: Base-Base interactions energy: -1317.734 where: short stacking energy: -514.124 Base-Backbone interact. energy: -2.262 local terms energy: -539.995239 where: bonds (distance) C4'-P energy: -101.393 bonds (distance) P-C4' energy: -106.512 flat angles C4'-P-C4' energy: -115.389 flat angles P-C4'-P energy: -90.773 tors. eta vs tors. theta energy: -125.929 Dist. restrs. and SS energy: 5.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2764.102446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2764.102446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2766.729661 (E_RNA) where: Base-Base interactions energy: -1943.087 where: short stacking energy: -808.353 Base-Backbone interact. energy: -2.661 local terms energy: -820.981603 where: bonds (distance) C4'-P energy: -155.913 bonds (distance) P-C4' energy: -145.587 flat angles C4'-P-C4' energy: -171.565 flat angles P-C4'-P energy: -119.739 tors. eta vs tors. theta energy: -228.178 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2572.184257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2572.184257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.836099 (E_RNA) where: Base-Base interactions energy: -1788.943 where: short stacking energy: -779.397 Base-Backbone interact. energy: -1.341 local terms energy: -784.551570 where: bonds (distance) C4'-P energy: -132.374 bonds (distance) P-C4' energy: -148.615 flat angles C4'-P-C4' energy: -174.049 flat angles P-C4'-P energy: -104.921 tors. eta vs tors. theta energy: -224.592 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2540.265001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.265001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.498711 (E_RNA) where: Base-Base interactions energy: -1781.784 where: short stacking energy: -753.178 Base-Backbone interact. energy: -1.298 local terms energy: -759.416814 where: bonds (distance) C4'-P energy: -145.120 bonds (distance) P-C4' energy: -139.466 flat angles C4'-P-C4' energy: -167.352 flat angles P-C4'-P energy: -99.477 tors. eta vs tors. theta energy: -208.002 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -2389.038479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.038479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.526801 (E_RNA) where: Base-Base interactions energy: -1695.759 where: short stacking energy: -716.709 Base-Backbone interact. energy: -1.711 local terms energy: -693.056781 where: bonds (distance) C4'-P energy: -109.014 bonds (distance) P-C4' energy: -140.014 flat angles C4'-P-C4' energy: -156.636 flat angles P-C4'-P energy: -92.472 tors. eta vs tors. theta energy: -194.921 Dist. restrs. and SS energy: 1.488 (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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -2358.577625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.577625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.698206 (E_RNA) where: Base-Base interactions energy: -1661.370 where: short stacking energy: -682.703 Base-Backbone interact. energy: 1.670 local terms energy: -699.998611 where: bonds (distance) C4'-P energy: -137.833 bonds (distance) P-C4' energy: -129.257 flat angles C4'-P-C4' energy: -147.352 flat angles P-C4'-P energy: -86.709 tors. eta vs tors. theta energy: -198.847 Dist. restrs. and SS energy: 1.121 (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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -2213.606487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.606487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.007635 (E_RNA) where: Base-Base interactions energy: -1505.094 where: short stacking energy: -648.219 Base-Backbone interact. energy: -3.293 local terms energy: -708.621058 where: bonds (distance) C4'-P energy: -133.254 bonds (distance) P-C4' energy: -131.001 flat angles C4'-P-C4' energy: -163.902 flat angles P-C4'-P energy: -94.946 tors. eta vs tors. theta energy: -185.519 Dist. restrs. and SS energy: 3.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -2118.390447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.390447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.046442 (E_RNA) where: Base-Base interactions energy: -1468.254 where: short stacking energy: -592.478 Base-Backbone interact. energy: -2.608 local terms energy: -651.183843 where: bonds (distance) C4'-P energy: -117.920 bonds (distance) P-C4' energy: -136.476 flat angles C4'-P-C4' energy: -141.765 flat angles P-C4'-P energy: -103.290 tors. eta vs tors. theta energy: -151.733 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: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -2073.127682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.127682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.308957 (E_RNA) where: Base-Base interactions energy: -1404.857 where: short stacking energy: -586.256 Base-Backbone interact. energy: 0.305 local terms energy: -670.756853 where: bonds (distance) C4'-P energy: -123.456 bonds (distance) P-C4' energy: -143.184 flat angles C4'-P-C4' energy: -155.302 flat angles P-C4'-P energy: -90.542 tors. eta vs tors. theta energy: -158.273 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: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -2000.750603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.750603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.134839 (E_RNA) where: Base-Base interactions energy: -1403.353 where: short stacking energy: -570.624 Base-Backbone interact. energy: -1.085 local terms energy: -601.696219 where: bonds (distance) C4'-P energy: -112.569 bonds (distance) P-C4' energy: -131.242 flat angles C4'-P-C4' energy: -137.772 flat angles P-C4'-P energy: -66.463 tors. eta vs tors. theta energy: -153.650 Dist. restrs. and SS energy: 5.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1891.111410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.111410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.180921 (E_RNA) where: Base-Base interactions energy: -1330.712 where: short stacking energy: -550.373 Base-Backbone interact. energy: -2.738 local terms energy: -567.730755 where: bonds (distance) C4'-P energy: -106.098 bonds (distance) P-C4' energy: -123.720 flat angles C4'-P-C4' energy: -106.055 flat angles P-C4'-P energy: -85.996 tors. eta vs tors. theta energy: -145.862 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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2735.719252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.719252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.432901 (E_RNA) where: Base-Base interactions energy: -1933.876 where: short stacking energy: -780.178 Base-Backbone interact. energy: -8.340 local terms energy: -795.217123 where: bonds (distance) C4'-P energy: -137.701 bonds (distance) P-C4' energy: -139.424 flat angles C4'-P-C4' energy: -179.350 flat angles P-C4'-P energy: -115.373 tors. eta vs tors. theta energy: -223.369 Dist. restrs. and SS energy: 1.714 (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: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2566.620969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.620969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.020823 (E_RNA) where: Base-Base interactions energy: -1754.187 where: short stacking energy: -733.052 Base-Backbone interact. energy: 0.156 local terms energy: -813.989640 where: bonds (distance) C4'-P energy: -152.270 bonds (distance) P-C4' energy: -146.805 flat angles C4'-P-C4' energy: -172.455 flat angles P-C4'-P energy: -119.652 tors. eta vs tors. theta energy: -222.808 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2527.720094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.720094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.933394 (E_RNA) where: Base-Base interactions energy: -1758.820 where: short stacking energy: -747.733 Base-Backbone interact. energy: -3.009 local terms energy: -770.104594 where: bonds (distance) C4'-P energy: -138.024 bonds (distance) P-C4' energy: -146.676 flat angles C4'-P-C4' energy: -173.047 flat angles P-C4'-P energy: -106.836 tors. eta vs tors. theta energy: -205.522 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: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -2400.668725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.668725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.416070 (E_RNA) where: Base-Base interactions energy: -1678.303 where: short stacking energy: -706.863 Base-Backbone interact. energy: -2.500 local terms energy: -722.612706 where: bonds (distance) C4'-P energy: -113.510 bonds (distance) P-C4' energy: -147.042 flat angles C4'-P-C4' energy: -154.145 flat angles P-C4'-P energy: -107.400 tors. eta vs tors. theta energy: -200.515 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -2315.838437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.838437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.918011 (E_RNA) where: Base-Base interactions energy: -1595.653 where: short stacking energy: -675.126 Base-Backbone interact. energy: -4.679 local terms energy: -722.586256 where: bonds (distance) C4'-P energy: -136.965 bonds (distance) P-C4' energy: -144.929 flat angles C4'-P-C4' energy: -172.171 flat angles P-C4'-P energy: -75.260 tors. eta vs tors. theta energy: -193.261 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -2205.199471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.199471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.903951 (E_RNA) where: Base-Base interactions energy: -1527.103 where: short stacking energy: -631.491 Base-Backbone interact. energy: -2.735 local terms energy: -677.066039 where: bonds (distance) C4'-P energy: -116.082 bonds (distance) P-C4' energy: -143.308 flat angles C4'-P-C4' energy: -153.223 flat angles P-C4'-P energy: -89.834 tors. eta vs tors. theta energy: -174.619 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -2090.045431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.045431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.301230 (E_RNA) where: Base-Base interactions energy: -1451.215 where: short stacking energy: -598.361 Base-Backbone interact. energy: -3.971 local terms energy: -637.115565 where: bonds (distance) C4'-P energy: -132.170 bonds (distance) P-C4' energy: -117.583 flat angles C4'-P-C4' energy: -148.433 flat angles P-C4'-P energy: -76.683 tors. eta vs tors. theta energy: -162.246 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: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -2016.830582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.830582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.294365 (E_RNA) where: Base-Base interactions energy: -1431.316 where: short stacking energy: -581.122 Base-Backbone interact. energy: -5.444 local terms energy: -583.535057 where: bonds (distance) C4'-P energy: -121.736 bonds (distance) P-C4' energy: -115.355 flat angles C4'-P-C4' energy: -125.807 flat angles P-C4'-P energy: -80.001 tors. eta vs tors. theta energy: -140.638 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: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1901.143502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.143502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.572277 (E_RNA) where: Base-Base interactions energy: -1359.605 where: short stacking energy: -549.163 Base-Backbone interact. energy: -0.151 local terms energy: -543.816311 where: bonds (distance) C4'-P energy: -103.781 bonds (distance) P-C4' energy: -108.383 flat angles C4'-P-C4' energy: -140.575 flat angles P-C4'-P energy: -73.018 tors. eta vs tors. theta energy: -118.058 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1912.056530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.056530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.989370 (E_RNA) where: Base-Base interactions energy: -1335.212 where: short stacking energy: -535.338 Base-Backbone interact. energy: 0.860 local terms energy: -582.637207 where: bonds (distance) C4'-P energy: -103.681 bonds (distance) P-C4' energy: -113.077 flat angles C4'-P-C4' energy: -134.423 flat angles P-C4'-P energy: -90.581 tors. eta vs tors. theta energy: -140.876 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: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2736.552884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.552884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.491251 (E_RNA) where: Base-Base interactions energy: -1908.674 where: short stacking energy: -799.030 Base-Backbone interact. energy: -4.306 local terms energy: -827.510997 where: bonds (distance) C4'-P energy: -157.796 bonds (distance) P-C4' energy: -160.960 flat angles C4'-P-C4' energy: -164.133 flat angles P-C4'-P energy: -112.116 tors. eta vs tors. theta energy: -232.507 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2532.361995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2532.361995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.743761 (E_RNA) where: Base-Base interactions energy: -1734.238 where: short stacking energy: -754.070 Base-Backbone interact. energy: -2.849 local terms energy: -797.657122 where: bonds (distance) C4'-P energy: -140.661 bonds (distance) P-C4' energy: -147.733 flat angles C4'-P-C4' energy: -163.298 flat angles P-C4'-P energy: -121.798 tors. eta vs tors. theta energy: -224.166 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2513.765539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.765539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.839943 (E_RNA) where: Base-Base interactions energy: -1747.415 where: short stacking energy: -751.199 Base-Backbone interact. energy: 0.326 local terms energy: -769.750887 where: bonds (distance) C4'-P energy: -143.073 bonds (distance) P-C4' energy: -138.894 flat angles C4'-P-C4' energy: -161.384 flat angles P-C4'-P energy: -112.385 tors. eta vs tors. theta energy: -214.015 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: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2394.989588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.989588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.223924 (E_RNA) where: Base-Base interactions energy: -1670.035 where: short stacking energy: -688.765 Base-Backbone interact. energy: -2.808 local terms energy: -723.380823 where: bonds (distance) C4'-P energy: -132.010 bonds (distance) P-C4' energy: -129.714 flat angles C4'-P-C4' energy: -156.854 flat angles P-C4'-P energy: -105.428 tors. eta vs tors. theta energy: -199.374 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -2311.436559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.436559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.234373 (E_RNA) where: Base-Base interactions energy: -1594.449 where: short stacking energy: -679.540 Base-Backbone interact. energy: -1.143 local terms energy: -717.642066 where: bonds (distance) C4'-P energy: -128.929 bonds (distance) P-C4' energy: -150.122 flat angles C4'-P-C4' energy: -139.088 flat angles P-C4'-P energy: -112.241 tors. eta vs tors. theta energy: -187.261 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -2193.867980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.867980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.230359 (E_RNA) where: Base-Base interactions energy: -1531.083 where: short stacking energy: -661.062 Base-Backbone interact. energy: 3.533 local terms energy: -672.680250 where: bonds (distance) C4'-P energy: -121.461 bonds (distance) P-C4' energy: -123.013 flat angles C4'-P-C4' energy: -136.716 flat angles P-C4'-P energy: -115.315 tors. eta vs tors. theta energy: -176.175 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -2102.453127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.453127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.124907 (E_RNA) where: Base-Base interactions energy: -1462.486 where: short stacking energy: -596.409 Base-Backbone interact. energy: -1.598 local terms energy: -642.041358 where: bonds (distance) C4'-P energy: -126.568 bonds (distance) P-C4' energy: -143.074 flat angles C4'-P-C4' energy: -140.607 flat angles P-C4'-P energy: -69.488 tors. eta vs tors. theta energy: -162.305 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -2034.787706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.787706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.303595 (E_RNA) where: Base-Base interactions energy: -1425.964 where: short stacking energy: -600.675 Base-Backbone interact. energy: 2.601 local terms energy: -616.940194 where: bonds (distance) C4'-P energy: -131.214 bonds (distance) P-C4' energy: -120.499 flat angles C4'-P-C4' energy: -122.000 flat angles P-C4'-P energy: -93.836 tors. eta vs tors. theta energy: -149.390 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1953.952908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.952908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.104809 (E_RNA) where: Base-Base interactions energy: -1350.536 where: short stacking energy: -536.058 Base-Backbone interact. energy: -3.529 local terms energy: -604.039987 where: bonds (distance) C4'-P energy: -113.652 bonds (distance) P-C4' energy: -130.014 flat angles C4'-P-C4' energy: -135.280 flat angles P-C4'-P energy: -77.421 tors. eta vs tors. theta energy: -147.673 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1848.199170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.199170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.203065 (E_RNA) where: Base-Base interactions energy: -1293.020 where: short stacking energy: -517.663 Base-Backbone interact. energy: 2.179 local terms energy: -563.362550 where: bonds (distance) C4'-P energy: -97.417 bonds (distance) P-C4' energy: -116.216 flat angles C4'-P-C4' energy: -128.593 flat angles P-C4'-P energy: -61.523 tors. eta vs tors. theta energy: -159.614 Dist. restrs. and SS energy: 6.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2731.020159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.020159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.216818 (E_RNA) where: Base-Base interactions energy: -1902.361 where: short stacking energy: -787.823 Base-Backbone interact. energy: -4.379 local terms energy: -827.476644 where: bonds (distance) C4'-P energy: -155.633 bonds (distance) P-C4' energy: -148.546 flat angles C4'-P-C4' energy: -184.865 flat angles P-C4'-P energy: -113.257 tors. eta vs tors. theta energy: -225.175 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: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2513.258028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.258028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.470244 (E_RNA) where: Base-Base interactions energy: -1742.548 where: short stacking energy: -717.307 Base-Backbone interact. energy: 0.369 local terms energy: -772.291865 where: bonds (distance) C4'-P energy: -150.141 bonds (distance) P-C4' energy: -140.513 flat angles C4'-P-C4' energy: -160.072 flat angles P-C4'-P energy: -110.395 tors. eta vs tors. theta energy: -211.171 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: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2455.586855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.586855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.217986 (E_RNA) where: Base-Base interactions energy: -1690.335 where: short stacking energy: -698.188 Base-Backbone interact. energy: -2.336 local terms energy: -765.547281 where: bonds (distance) C4'-P energy: -146.568 bonds (distance) P-C4' energy: -148.975 flat angles C4'-P-C4' energy: -153.944 flat angles P-C4'-P energy: -112.150 tors. eta vs tors. theta energy: -203.911 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -2415.513149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.513149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.355680 (E_RNA) where: Base-Base interactions energy: -1667.845 where: short stacking energy: -696.586 Base-Backbone interact. energy: -3.930 local terms energy: -745.580037 where: bonds (distance) C4'-P energy: -132.478 bonds (distance) P-C4' energy: -153.487 flat angles C4'-P-C4' energy: -156.189 flat angles P-C4'-P energy: -111.550 tors. eta vs tors. theta energy: -191.875 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -2267.557716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.557716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.759652 (E_RNA) where: Base-Base interactions energy: -1533.248 where: short stacking energy: -655.405 Base-Backbone interact. energy: -4.654 local terms energy: -732.857082 where: bonds (distance) C4'-P energy: -135.109 bonds (distance) P-C4' energy: -130.663 flat angles C4'-P-C4' energy: -168.053 flat angles P-C4'-P energy: -113.175 tors. eta vs tors. theta energy: -185.857 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -2199.388244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.388244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.391912 (E_RNA) where: Base-Base interactions energy: -1520.243 where: short stacking energy: -614.294 Base-Backbone interact. energy: 0.133 local terms energy: -681.282026 where: bonds (distance) C4'-P energy: -130.007 bonds (distance) P-C4' energy: -141.494 flat angles C4'-P-C4' energy: -142.318 flat angles P-C4'-P energy: -87.488 tors. eta vs tors. theta energy: -179.975 Dist. restrs. and SS energy: 2.004 (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: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -2123.170793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.170793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.339204 (E_RNA) where: Base-Base interactions energy: -1495.700 where: short stacking energy: -623.669 Base-Backbone interact. energy: -0.143 local terms energy: -630.495808 where: bonds (distance) C4'-P energy: -116.051 bonds (distance) P-C4' energy: -126.923 flat angles C4'-P-C4' energy: -132.342 flat angles P-C4'-P energy: -97.183 tors. eta vs tors. theta energy: -157.998 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: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -2092.399508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.399508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.539404 (E_RNA) where: Base-Base interactions energy: -1461.941 where: short stacking energy: -588.129 Base-Backbone interact. energy: -0.457 local terms energy: -633.141608 where: bonds (distance) C4'-P energy: -116.387 bonds (distance) P-C4' energy: -120.466 flat angles C4'-P-C4' energy: -142.340 flat angles P-C4'-P energy: -99.758 tors. eta vs tors. theta energy: -154.190 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: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1994.446698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.446698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.940439 (E_RNA) where: Base-Base interactions energy: -1397.419 where: short stacking energy: -578.570 Base-Backbone interact. energy: -1.414 local terms energy: -598.107362 where: bonds (distance) C4'-P energy: -124.774 bonds (distance) P-C4' energy: -108.902 flat angles C4'-P-C4' energy: -125.858 flat angles P-C4'-P energy: -93.946 tors. eta vs tors. theta energy: -144.627 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1889.638157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.638157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.403881 (E_RNA) where: Base-Base interactions energy: -1338.750 where: short stacking energy: -499.915 Base-Backbone interact. energy: 0.828 local terms energy: -556.481914 where: bonds (distance) C4'-P energy: -111.011 bonds (distance) P-C4' energy: -104.167 flat angles C4'-P-C4' energy: -154.227 flat angles P-C4'-P energy: -51.512 tors. eta vs tors. theta energy: -135.565 Dist. restrs. and SS energy: 4.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2729.108259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.108259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.313351 (E_RNA) where: Base-Base interactions energy: -1877.332 where: short stacking energy: -790.398 Base-Backbone interact. energy: -1.414 local terms energy: -856.568060 where: bonds (distance) C4'-P energy: -152.633 bonds (distance) P-C4' energy: -165.121 flat angles C4'-P-C4' energy: -185.909 flat angles P-C4'-P energy: -122.062 tors. eta vs tors. theta energy: -230.844 Dist. restrs. and SS energy: 6.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2598.903517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.903517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.472493 (E_RNA) where: Base-Base interactions energy: -1804.603 where: short stacking energy: -728.135 Base-Backbone interact. energy: 1.292 local terms energy: -797.160891 where: bonds (distance) C4'-P energy: -157.198 bonds (distance) P-C4' energy: -133.180 flat angles C4'-P-C4' energy: -169.946 flat angles P-C4'-P energy: -117.932 tors. eta vs tors. theta energy: -218.904 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2443.761752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.761752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.973438 (E_RNA) where: Base-Base interactions energy: -1686.167 where: short stacking energy: -730.417 Base-Backbone interact. energy: -2.564 local terms energy: -758.242036 where: bonds (distance) C4'-P energy: -152.691 bonds (distance) P-C4' energy: -149.136 flat angles C4'-P-C4' energy: -162.210 flat angles P-C4'-P energy: -86.858 tors. eta vs tors. theta energy: -207.347 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2409.756124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.756124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.643804 (E_RNA) where: Base-Base interactions energy: -1670.117 where: short stacking energy: -698.983 Base-Backbone interact. energy: -5.589 local terms energy: -735.938357 where: bonds (distance) C4'-P energy: -128.898 bonds (distance) P-C4' energy: -148.984 flat angles C4'-P-C4' energy: -159.785 flat angles P-C4'-P energy: -100.994 tors. eta vs tors. theta energy: -197.277 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: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -2250.550251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.550251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.517022 (E_RNA) where: Base-Base interactions energy: -1549.009 where: short stacking energy: -619.517 Base-Backbone interact. energy: -6.063 local terms energy: -698.445495 where: bonds (distance) C4'-P energy: -135.569 bonds (distance) P-C4' energy: -116.078 flat angles C4'-P-C4' energy: -154.153 flat angles P-C4'-P energy: -109.688 tors. eta vs tors. theta energy: -182.958 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: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -2142.803501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.803501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.822767 (E_RNA) where: Base-Base interactions energy: -1489.569 where: short stacking energy: -629.560 Base-Backbone interact. energy: -0.005 local terms energy: -656.248667 where: bonds (distance) C4'-P energy: -129.277 bonds (distance) P-C4' energy: -133.822 flat angles C4'-P-C4' energy: -147.597 flat angles P-C4'-P energy: -94.010 tors. eta vs tors. theta energy: -151.542 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -2114.960475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.960475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.059466 (E_RNA) where: Base-Base interactions energy: -1444.273 where: short stacking energy: -596.531 Base-Backbone interact. energy: -1.599 local terms energy: -672.186735 where: bonds (distance) C4'-P energy: -115.609 bonds (distance) P-C4' energy: -125.872 flat angles C4'-P-C4' energy: -139.135 flat angles P-C4'-P energy: -118.476 tors. eta vs tors. theta energy: -173.094 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: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -2068.972999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.972999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.148649 (E_RNA) where: Base-Base interactions energy: -1443.687 where: short stacking energy: -597.345 Base-Backbone interact. energy: -2.703 local terms energy: -625.758585 where: bonds (distance) C4'-P energy: -98.886 bonds (distance) P-C4' energy: -135.461 flat angles C4'-P-C4' energy: -144.143 flat angles P-C4'-P energy: -80.569 tors. eta vs tors. theta energy: -166.700 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: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1928.367602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.367602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.988889 (E_RNA) where: Base-Base interactions energy: -1350.269 where: short stacking energy: -542.521 Base-Backbone interact. energy: 1.009 local terms energy: -585.729460 where: bonds (distance) C4'-P energy: -130.817 bonds (distance) P-C4' energy: -102.774 flat angles C4'-P-C4' energy: -139.787 flat angles P-C4'-P energy: -86.009 tors. eta vs tors. theta energy: -126.342 Dist. restrs. and SS energy: 6.621 (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: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1871.675642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.675642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.401811 (E_RNA) where: Base-Base interactions energy: -1306.451 where: short stacking energy: -522.854 Base-Backbone interact. energy: 0.399 local terms energy: -572.349940 where: bonds (distance) C4'-P energy: -121.936 bonds (distance) P-C4' energy: -119.036 flat angles C4'-P-C4' energy: -128.465 flat angles P-C4'-P energy: -85.976 tors. eta vs tors. theta energy: -116.938 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2725.795973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.795973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.108294 (E_RNA) where: Base-Base interactions energy: -1918.474 where: short stacking energy: -799.172 Base-Backbone interact. energy: -3.859 local terms energy: -808.775808 where: bonds (distance) C4'-P energy: -133.543 bonds (distance) P-C4' energy: -154.702 flat angles C4'-P-C4' energy: -171.816 flat angles P-C4'-P energy: -115.164 tors. eta vs tors. theta energy: -233.551 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2625.065201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.065201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.698574 (E_RNA) where: Base-Base interactions energy: -1794.146 where: short stacking energy: -775.103 Base-Backbone interact. energy: -4.462 local terms energy: -829.090250 where: bonds (distance) C4'-P energy: -160.759 bonds (distance) P-C4' energy: -143.902 flat angles C4'-P-C4' energy: -171.722 flat angles P-C4'-P energy: -118.197 tors. eta vs tors. theta energy: -234.511 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: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -2425.535756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.535756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.129513 (E_RNA) where: Base-Base interactions energy: -1677.850 where: short stacking energy: -707.820 Base-Backbone interact. energy: -1.157 local terms energy: -748.122577 where: bonds (distance) C4'-P energy: -140.152 bonds (distance) P-C4' energy: -126.605 flat angles C4'-P-C4' energy: -170.943 flat angles P-C4'-P energy: -118.497 tors. eta vs tors. theta energy: -191.926 Dist. restrs. and SS energy: 1.594 (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: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2387.999987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.999987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2390.322966 (E_RNA) where: Base-Base interactions energy: -1636.379 where: short stacking energy: -688.595 Base-Backbone interact. energy: -1.588 local terms energy: -752.355039 where: bonds (distance) C4'-P energy: -138.112 bonds (distance) P-C4' energy: -147.119 flat angles C4'-P-C4' energy: -157.714 flat angles P-C4'-P energy: -113.865 tors. eta vs tors. theta energy: -195.544 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: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -2296.253276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.253276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.492032 (E_RNA) where: Base-Base interactions energy: -1581.180 where: short stacking energy: -690.162 Base-Backbone interact. energy: -3.597 local terms energy: -712.714617 where: bonds (distance) C4'-P energy: -130.750 bonds (distance) P-C4' energy: -135.216 flat angles C4'-P-C4' energy: -146.711 flat angles P-C4'-P energy: -98.427 tors. eta vs tors. theta energy: -201.611 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -2186.179549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.179549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.948802 (E_RNA) where: Base-Base interactions energy: -1524.207 where: short stacking energy: -657.678 Base-Backbone interact. energy: -2.761 local terms energy: -660.980838 where: bonds (distance) C4'-P energy: -112.616 bonds (distance) P-C4' energy: -135.851 flat angles C4'-P-C4' energy: -147.253 flat angles P-C4'-P energy: -88.161 tors. eta vs tors. theta energy: -177.100 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: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -2093.445038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.445038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.570231 (E_RNA) where: Base-Base interactions energy: -1455.213 where: short stacking energy: -602.106 Base-Backbone interact. energy: -2.235 local terms energy: -639.122017 where: bonds (distance) C4'-P energy: -114.051 bonds (distance) P-C4' energy: -121.742 flat angles C4'-P-C4' energy: -159.650 flat angles P-C4'-P energy: -91.687 tors. eta vs tors. theta energy: -151.992 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: 8, replica: 4 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -2003.438262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.438262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.783931 (E_RNA) where: Base-Base interactions energy: -1394.011 where: short stacking energy: -589.595 Base-Backbone interact. energy: -0.548 local terms energy: -612.224138 where: bonds (distance) C4'-P energy: -130.777 bonds (distance) P-C4' energy: -120.647 flat angles C4'-P-C4' energy: -125.396 flat angles P-C4'-P energy: -95.563 tors. eta vs tors. theta energy: -139.842 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: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1972.670696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.670696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.716216 (E_RNA) where: Base-Base interactions energy: -1401.300 where: short stacking energy: -555.050 Base-Backbone interact. energy: 2.575 local terms energy: -575.991142 where: bonds (distance) C4'-P energy: -107.041 bonds (distance) P-C4' energy: -120.242 flat angles C4'-P-C4' energy: -139.705 flat angles P-C4'-P energy: -69.848 tors. eta vs tors. theta energy: -139.154 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1825.012485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.012485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.697641 (E_RNA) where: Base-Base interactions energy: -1285.261 where: short stacking energy: -514.114 Base-Backbone interact. energy: -2.499 local terms energy: -542.938374 where: bonds (distance) C4'-P energy: -102.113 bonds (distance) P-C4' energy: -120.422 flat angles C4'-P-C4' energy: -138.744 flat angles P-C4'-P energy: -54.893 tors. eta vs tors. theta energy: -126.766 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: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2730.706366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.706366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.692567 (E_RNA) where: Base-Base interactions energy: -1913.531 where: short stacking energy: -774.790 Base-Backbone interact. energy: -5.752 local terms energy: -815.410414 where: bonds (distance) C4'-P energy: -148.193 bonds (distance) P-C4' energy: -144.835 flat angles C4'-P-C4' energy: -179.840 flat angles P-C4'-P energy: -114.928 tors. eta vs tors. theta energy: -227.614 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2647.297835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.297835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.211833 (E_RNA) where: Base-Base interactions energy: -1844.487 where: short stacking energy: -766.545 Base-Backbone interact. energy: -0.450 local terms energy: -803.275319 where: bonds (distance) C4'-P energy: -158.961 bonds (distance) P-C4' energy: -136.049 flat angles C4'-P-C4' energy: -160.899 flat angles P-C4'-P energy: -126.471 tors. eta vs tors. theta energy: -220.895 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2458.603672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.603672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.690463 (E_RNA) where: Base-Base interactions energy: -1710.108 where: short stacking energy: -708.424 Base-Backbone interact. energy: -0.754 local terms energy: -749.828404 where: bonds (distance) C4'-P energy: -141.703 bonds (distance) P-C4' energy: -136.191 flat angles C4'-P-C4' energy: -157.261 flat angles P-C4'-P energy: -117.871 tors. eta vs tors. theta energy: -196.803 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2376.016560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.016560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.630575 (E_RNA) where: Base-Base interactions energy: -1658.841 where: short stacking energy: -700.995 Base-Backbone interact. energy: -1.063 local terms energy: -719.726321 where: bonds (distance) C4'-P energy: -122.267 bonds (distance) P-C4' energy: -136.811 flat angles C4'-P-C4' energy: -156.546 flat angles P-C4'-P energy: -100.228 tors. eta vs tors. theta energy: -203.873 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: 5, replica: 7 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -2304.181849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.181849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.460670 (E_RNA) where: Base-Base interactions energy: -1615.513 where: short stacking energy: -677.500 Base-Backbone interact. energy: -2.074 local terms energy: -688.873687 where: bonds (distance) C4'-P energy: -145.671 bonds (distance) P-C4' energy: -115.066 flat angles C4'-P-C4' energy: -149.336 flat angles P-C4'-P energy: -99.205 tors. eta vs tors. theta energy: -179.597 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: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -2215.069428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.069428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.522636 (E_RNA) where: Base-Base interactions energy: -1529.699 where: short stacking energy: -618.675 Base-Backbone interact. energy: -2.455 local terms energy: -684.368536 where: bonds (distance) C4'-P energy: -131.941 bonds (distance) P-C4' energy: -145.701 flat angles C4'-P-C4' energy: -138.562 flat angles P-C4'-P energy: -94.937 tors. eta vs tors. theta energy: -173.229 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -2116.123449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.123449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.083177 (E_RNA) where: Base-Base interactions energy: -1470.569 where: short stacking energy: -612.250 Base-Backbone interact. energy: 4.563 local terms energy: -652.077270 where: bonds (distance) C4'-P energy: -135.710 bonds (distance) P-C4' energy: -123.033 flat angles C4'-P-C4' energy: -155.563 flat angles P-C4'-P energy: -78.574 tors. eta vs tors. theta energy: -159.198 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: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -2061.797499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.797499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.582783 (E_RNA) where: Base-Base interactions energy: -1398.310 where: short stacking energy: -554.616 Base-Backbone interact. energy: -4.590 local terms energy: -661.682204 where: bonds (distance) C4'-P energy: -121.625 bonds (distance) P-C4' energy: -134.317 flat angles C4'-P-C4' energy: -154.708 flat angles P-C4'-P energy: -100.842 tors. eta vs tors. theta energy: -150.189 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: 9, replica: 2 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1953.528207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.528207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.846210 (E_RNA) where: Base-Base interactions energy: -1353.822 where: short stacking energy: -542.866 Base-Backbone interact. energy: 0.196 local terms energy: -609.220889 where: bonds (distance) C4'-P energy: -107.451 bonds (distance) P-C4' energy: -137.351 flat angles C4'-P-C4' energy: -135.268 flat angles P-C4'-P energy: -94.546 tors. eta vs tors. theta energy: -134.605 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1865.608546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.608546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.163655 (E_RNA) where: Base-Base interactions energy: -1311.085 where: short stacking energy: -520.442 Base-Backbone interact. energy: -0.576 local terms energy: -558.502925 where: bonds (distance) C4'-P energy: -101.679 bonds (distance) P-C4' energy: -123.109 flat angles C4'-P-C4' energy: -135.365 flat angles P-C4'-P energy: -74.035 tors. eta vs tors. theta energy: -124.314 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: 1, replica: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2680.077695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.077695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.639812 (E_RNA) where: Base-Base interactions energy: -1878.623 where: short stacking energy: -760.308 Base-Backbone interact. energy: -2.281 local terms energy: -802.735425 where: bonds (distance) C4'-P energy: -141.000 bonds (distance) P-C4' energy: -148.331 flat angles C4'-P-C4' energy: -168.438 flat angles P-C4'-P energy: -127.527 tors. eta vs tors. theta energy: -217.441 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2611.954924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.954924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.289566 (E_RNA) where: Base-Base interactions energy: -1788.925 where: short stacking energy: -772.317 Base-Backbone interact. energy: -2.903 local terms energy: -821.461218 where: bonds (distance) C4'-P energy: -138.565 bonds (distance) P-C4' energy: -156.108 flat angles C4'-P-C4' energy: -187.855 flat angles P-C4'-P energy: -107.250 tors. eta vs tors. theta energy: -231.684 Dist. restrs. and SS energy: 1.335 (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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2490.123803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.123803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.196831 (E_RNA) where: Base-Base interactions energy: -1721.969 where: short stacking energy: -713.490 Base-Backbone interact. energy: -3.799 local terms energy: -767.428513 where: bonds (distance) C4'-P energy: -152.472 bonds (distance) P-C4' energy: -150.935 flat angles C4'-P-C4' energy: -149.152 flat angles P-C4'-P energy: -110.171 tors. eta vs tors. theta energy: -204.697 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: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -2397.381537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.381537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.443530 (E_RNA) where: Base-Base interactions energy: -1647.498 where: short stacking energy: -703.603 Base-Backbone interact. energy: -5.517 local terms energy: -747.429074 where: bonds (distance) C4'-P energy: -146.510 bonds (distance) P-C4' energy: -133.175 flat angles C4'-P-C4' energy: -164.848 flat angles P-C4'-P energy: -96.845 tors. eta vs tors. theta energy: -206.050 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: 7 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -2306.731742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.731742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.825648 (E_RNA) where: Base-Base interactions energy: -1620.905 where: short stacking energy: -686.208 Base-Backbone interact. energy: 0.025 local terms energy: -687.945662 where: bonds (distance) C4'-P energy: -125.974 bonds (distance) P-C4' energy: -122.517 flat angles C4'-P-C4' energy: -151.607 flat angles P-C4'-P energy: -86.084 tors. eta vs tors. theta energy: -201.764 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -2188.268175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.268175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2190.867590 (E_RNA) where: Base-Base interactions energy: -1509.610 where: short stacking energy: -642.378 Base-Backbone interact. energy: -1.145 local terms energy: -680.111952 where: bonds (distance) C4'-P energy: -119.428 bonds (distance) P-C4' energy: -127.990 flat angles C4'-P-C4' energy: -156.982 flat angles P-C4'-P energy: -98.389 tors. eta vs tors. theta energy: -177.323 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: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -2141.779092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.779092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.037348 (E_RNA) where: Base-Base interactions energy: -1504.937 where: short stacking energy: -611.160 Base-Backbone interact. energy: -0.553 local terms energy: -638.547003 where: bonds (distance) C4'-P energy: -84.418 bonds (distance) P-C4' energy: -136.639 flat angles C4'-P-C4' energy: -148.601 flat angles P-C4'-P energy: -110.393 tors. eta vs tors. theta energy: -158.496 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: 8, replica: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -2036.566577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.566577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.212671 (E_RNA) where: Base-Base interactions energy: -1401.807 where: short stacking energy: -578.409 Base-Backbone interact. energy: 1.881 local terms energy: -639.286463 where: bonds (distance) C4'-P energy: -126.322 bonds (distance) P-C4' energy: -138.542 flat angles C4'-P-C4' energy: -132.014 flat angles P-C4'-P energy: -78.773 tors. eta vs tors. theta energy: -163.635 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: 9, replica: 10 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1917.692469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.692469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.933963 (E_RNA) where: Base-Base interactions energy: -1320.073 where: short stacking energy: -548.356 Base-Backbone interact. energy: 0.604 local terms energy: -601.465431 where: bonds (distance) C4'-P energy: -137.290 bonds (distance) P-C4' energy: -96.010 flat angles C4'-P-C4' energy: -148.000 flat angles P-C4'-P energy: -78.963 tors. eta vs tors. theta energy: -141.203 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1891.642413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.642413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.674073 (E_RNA) where: Base-Base interactions energy: -1371.879 where: short stacking energy: -530.904 Base-Backbone interact. energy: 0.312 local terms energy: -528.106742 where: bonds (distance) C4'-P energy: -107.973 bonds (distance) P-C4' energy: -94.731 flat angles C4'-P-C4' energy: -127.091 flat angles P-C4'-P energy: -66.119 tors. eta vs tors. theta energy: -132.192 Dist. restrs. and SS energy: 8.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2720.890251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.890251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.135333 (E_RNA) where: Base-Base interactions energy: -1918.941 where: short stacking energy: -784.758 Base-Backbone interact. energy: -3.674 local terms energy: -802.520267 where: bonds (distance) C4'-P energy: -147.803 bonds (distance) P-C4' energy: -145.862 flat angles C4'-P-C4' energy: -170.534 flat angles P-C4'-P energy: -112.273 tors. eta vs tors. theta energy: -226.048 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2615.439603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.439603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.479047 (E_RNA) where: Base-Base interactions energy: -1818.177 where: short stacking energy: -782.810 Base-Backbone interact. energy: -1.306 local terms energy: -797.995800 where: bonds (distance) C4'-P energy: -140.831 bonds (distance) P-C4' energy: -153.903 flat angles C4'-P-C4' energy: -159.004 flat angles P-C4'-P energy: -116.809 tors. eta vs tors. theta energy: -227.448 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: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2474.322058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.322058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.869595 (E_RNA) where: Base-Base interactions energy: -1708.712 where: short stacking energy: -731.893 Base-Backbone interact. energy: -6.937 local terms energy: -760.221266 where: bonds (distance) C4'-P energy: -137.981 bonds (distance) P-C4' energy: -137.529 flat angles C4'-P-C4' energy: -176.238 flat angles P-C4'-P energy: -106.304 tors. eta vs tors. theta energy: -202.169 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -2370.654676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.654676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.724082 (E_RNA) where: Base-Base interactions energy: -1653.657 where: short stacking energy: -692.841 Base-Backbone interact. energy: -5.436 local terms energy: -713.630793 where: bonds (distance) C4'-P energy: -119.779 bonds (distance) P-C4' energy: -125.948 flat angles C4'-P-C4' energy: -155.864 flat angles P-C4'-P energy: -105.372 tors. eta vs tors. theta energy: -206.668 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -2284.001923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.001923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.093521 (E_RNA) where: Base-Base interactions energy: -1571.084 where: short stacking energy: -646.192 Base-Backbone interact. energy: -2.850 local terms energy: -713.159925 where: bonds (distance) C4'-P energy: -140.769 bonds (distance) P-C4' energy: -137.342 flat angles C4'-P-C4' energy: -160.035 flat angles P-C4'-P energy: -90.272 tors. eta vs tors. theta energy: -184.742 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -2220.262610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.262610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.086671 (E_RNA) where: Base-Base interactions energy: -1554.638 where: short stacking energy: -643.054 Base-Backbone interact. energy: -2.126 local terms energy: -666.323296 where: bonds (distance) C4'-P energy: -122.550 bonds (distance) P-C4' energy: -112.418 flat angles C4'-P-C4' energy: -139.241 flat angles P-C4'-P energy: -108.735 tors. eta vs tors. theta energy: -183.379 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -2069.008287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.008287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.053203 (E_RNA) where: Base-Base interactions energy: -1425.693 where: short stacking energy: -604.635 Base-Backbone interact. energy: -3.382 local terms energy: -641.978673 where: bonds (distance) C4'-P energy: -113.108 bonds (distance) P-C4' energy: -132.531 flat angles C4'-P-C4' energy: -145.470 flat angles P-C4'-P energy: -82.436 tors. eta vs tors. theta energy: -168.433 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: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -2031.881690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.881690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.792211 (E_RNA) where: Base-Base interactions energy: -1416.447 where: short stacking energy: -570.546 Base-Backbone interact. energy: -0.316 local terms energy: -619.029155 where: bonds (distance) C4'-P energy: -130.229 bonds (distance) P-C4' energy: -111.869 flat angles C4'-P-C4' energy: -154.119 flat angles P-C4'-P energy: -82.318 tors. eta vs tors. theta energy: -140.494 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1931.858186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.858186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.933612 (E_RNA) where: Base-Base interactions energy: -1363.926 where: short stacking energy: -540.357 Base-Backbone interact. energy: -1.021 local terms energy: -571.986749 where: bonds (distance) C4'-P energy: -131.853 bonds (distance) P-C4' energy: -101.599 flat angles C4'-P-C4' energy: -120.531 flat angles P-C4'-P energy: -82.077 tors. eta vs tors. theta energy: -135.926 Dist. restrs. and SS energy: 5.075 (S_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: 163 Temperature: 1.350000 Total energy: -1871.287487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.287487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.168652 (E_RNA) where: Base-Base interactions energy: -1307.212 where: short stacking energy: -521.173 Base-Backbone interact. energy: 10.761 local terms energy: -586.716907 where: bonds (distance) C4'-P energy: -109.630 bonds (distance) P-C4' energy: -137.801 flat angles C4'-P-C4' energy: -140.108 flat angles P-C4'-P energy: -77.438 tors. eta vs tors. theta energy: -121.740 Dist. restrs. and SS energy: 11.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2699.649576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.649576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.270806 (E_RNA) where: Base-Base interactions energy: -1897.207 where: short stacking energy: -784.877 Base-Backbone interact. energy: -2.377 local terms energy: -804.686778 where: bonds (distance) C4'-P energy: -144.386 bonds (distance) P-C4' energy: -138.654 flat angles C4'-P-C4' energy: -167.203 flat angles P-C4'-P energy: -126.867 tors. eta vs tors. theta energy: -227.577 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2624.116945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.116945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.949320 (E_RNA) where: Base-Base interactions energy: -1813.117 where: short stacking energy: -787.496 Base-Backbone interact. energy: -1.865 local terms energy: -812.967350 where: bonds (distance) C4'-P energy: -153.557 bonds (distance) P-C4' energy: -138.611 flat angles C4'-P-C4' energy: -170.669 flat angles P-C4'-P energy: -115.308 tors. eta vs tors. theta energy: -234.823 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: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2483.754635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.754635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.973882 (E_RNA) where: Base-Base interactions energy: -1751.562 where: short stacking energy: -715.433 Base-Backbone interact. energy: -0.818 local terms energy: -732.593930 where: bonds (distance) C4'-P energy: -122.286 bonds (distance) P-C4' energy: -145.050 flat angles C4'-P-C4' energy: -153.541 flat angles P-C4'-P energy: -108.032 tors. eta vs tors. theta energy: -203.685 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: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -2371.010444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.010444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.907689 (E_RNA) where: Base-Base interactions energy: -1661.288 where: short stacking energy: -709.552 Base-Backbone interact. energy: -1.299 local terms energy: -711.321347 where: bonds (distance) C4'-P energy: -127.960 bonds (distance) P-C4' energy: -127.141 flat angles C4'-P-C4' energy: -150.361 flat angles P-C4'-P energy: -112.460 tors. eta vs tors. theta energy: -193.399 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: 5, replica: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -2302.642334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.642334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.594258 (E_RNA) where: Base-Base interactions energy: -1586.678 where: short stacking energy: -666.162 Base-Backbone interact. energy: -1.836 local terms energy: -716.079656 where: bonds (distance) C4'-P energy: -142.884 bonds (distance) P-C4' energy: -128.156 flat angles C4'-P-C4' energy: -153.831 flat angles P-C4'-P energy: -95.783 tors. eta vs tors. theta energy: -195.425 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: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -2207.936567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.936567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.436788 (E_RNA) where: Base-Base interactions energy: -1520.660 where: short stacking energy: -627.296 Base-Backbone interact. energy: -3.934 local terms energy: -685.842806 where: bonds (distance) C4'-P energy: -138.979 bonds (distance) P-C4' energy: -130.016 flat angles C4'-P-C4' energy: -154.810 flat angles P-C4'-P energy: -87.832 tors. eta vs tors. theta energy: -174.207 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -2113.438882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.438882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.765559 (E_RNA) where: Base-Base interactions energy: -1451.887 where: short stacking energy: -603.517 Base-Backbone interact. energy: -0.575 local terms energy: -663.303623 where: bonds (distance) C4'-P energy: -122.847 bonds (distance) P-C4' energy: -134.059 flat angles C4'-P-C4' energy: -141.602 flat angles P-C4'-P energy: -102.143 tors. eta vs tors. theta energy: -162.652 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: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -2011.544238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.544238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.212196 (E_RNA) where: Base-Base interactions energy: -1402.476 where: short stacking energy: -563.295 Base-Backbone interact. energy: -3.100 local terms energy: -608.635613 where: bonds (distance) C4'-P energy: -124.624 bonds (distance) P-C4' energy: -111.968 flat angles C4'-P-C4' energy: -138.885 flat angles P-C4'-P energy: -101.534 tors. eta vs tors. theta energy: -131.625 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -1877.922439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.922439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.601677 (E_RNA) where: Base-Base interactions energy: -1308.118 where: short stacking energy: -536.678 Base-Backbone interact. energy: -0.589 local terms energy: -577.894685 where: bonds (distance) C4'-P energy: -97.458 bonds (distance) P-C4' energy: -130.019 flat angles C4'-P-C4' energy: -129.387 flat angles P-C4'-P energy: -85.401 tors. eta vs tors. theta energy: -135.630 Dist. restrs. and SS energy: 8.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1890.783028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.783028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.751032 (E_RNA) where: Base-Base interactions energy: -1307.205 where: short stacking energy: -524.075 Base-Backbone interact. energy: -3.185 local terms energy: -584.361501 where: bonds (distance) C4'-P energy: -108.476 bonds (distance) P-C4' energy: -137.592 flat angles C4'-P-C4' energy: -136.815 flat angles P-C4'-P energy: -75.212 tors. eta vs tors. theta energy: -126.266 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: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2751.056331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.056331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.784917 (E_RNA) where: Base-Base interactions energy: -1975.248 where: short stacking energy: -803.073 Base-Backbone interact. energy: 5.534 local terms energy: -785.071417 where: bonds (distance) C4'-P energy: -133.257 bonds (distance) P-C4' energy: -153.166 flat angles C4'-P-C4' energy: -172.410 flat angles P-C4'-P energy: -103.781 tors. eta vs tors. theta energy: -222.458 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2613.398662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.398662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.125397 (E_RNA) where: Base-Base interactions energy: -1814.117 where: short stacking energy: -738.866 Base-Backbone interact. energy: -3.008 local terms energy: -798.000079 where: bonds (distance) C4'-P energy: -145.489 bonds (distance) P-C4' energy: -154.883 flat angles C4'-P-C4' energy: -165.610 flat angles P-C4'-P energy: -113.185 tors. eta vs tors. theta energy: -218.834 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2530.130591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.130591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.793654 (E_RNA) where: Base-Base interactions energy: -1739.741 where: short stacking energy: -730.404 Base-Backbone interact. energy: 2.970 local terms energy: -796.022890 where: bonds (distance) C4'-P energy: -140.799 bonds (distance) P-C4' energy: -156.151 flat angles C4'-P-C4' energy: -166.509 flat angles P-C4'-P energy: -111.340 tors. eta vs tors. theta energy: -221.224 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -2377.078606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.078606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.417764 (E_RNA) where: Base-Base interactions energy: -1650.548 where: short stacking energy: -699.728 Base-Backbone interact. energy: -0.859 local terms energy: -728.010811 where: bonds (distance) C4'-P energy: -120.872 bonds (distance) P-C4' energy: -145.148 flat angles C4'-P-C4' energy: -164.321 flat angles P-C4'-P energy: -107.495 tors. eta vs tors. theta energy: -190.174 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: 165 Temperature: 1.100000 Total energy: -2349.128006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.128006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.899727 (E_RNA) where: Base-Base interactions energy: -1689.470 where: short stacking energy: -675.009 Base-Backbone interact. energy: -3.374 local terms energy: -658.056282 where: bonds (distance) C4'-P energy: -117.510 bonds (distance) P-C4' energy: -108.357 flat angles C4'-P-C4' energy: -159.187 flat angles P-C4'-P energy: -94.200 tors. eta vs tors. theta energy: -178.803 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: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -2242.510361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2242.510361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.084385 (E_RNA) where: Base-Base interactions energy: -1521.072 where: short stacking energy: -658.555 Base-Backbone interact. energy: 1.047 local terms energy: -726.059088 where: bonds (distance) C4'-P energy: -131.436 bonds (distance) P-C4' energy: -138.450 flat angles C4'-P-C4' energy: -157.082 flat angles P-C4'-P energy: -106.764 tors. eta vs tors. theta energy: -192.327 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: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -2062.677920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.677920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.115493 (E_RNA) where: Base-Base interactions energy: -1468.115 where: short stacking energy: -615.735 Base-Backbone interact. energy: -2.314 local terms energy: -594.686460 where: bonds (distance) C4'-P energy: -107.585 bonds (distance) P-C4' energy: -99.521 flat angles C4'-P-C4' energy: -132.918 flat angles P-C4'-P energy: -92.366 tors. eta vs tors. theta energy: -162.296 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -2059.891978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.891978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.933390 (E_RNA) where: Base-Base interactions energy: -1450.540 where: short stacking energy: -609.968 Base-Backbone interact. energy: 1.454 local terms energy: -614.847157 where: bonds (distance) C4'-P energy: -121.080 bonds (distance) P-C4' energy: -117.108 flat angles C4'-P-C4' energy: -135.482 flat angles P-C4'-P energy: -87.854 tors. eta vs tors. theta energy: -153.322 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: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1895.542562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.542562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.262699 (E_RNA) where: Base-Base interactions energy: -1277.994 where: short stacking energy: -500.133 Base-Backbone interact. energy: -4.363 local terms energy: -618.906216 where: bonds (distance) C4'-P energy: -121.525 bonds (distance) P-C4' energy: -129.202 flat angles C4'-P-C4' energy: -146.114 flat angles P-C4'-P energy: -96.861 tors. eta vs tors. theta energy: -125.205 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1873.110023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.110023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.277549 (E_RNA) where: Base-Base interactions energy: -1301.427 where: short stacking energy: -505.786 Base-Backbone interact. energy: 1.789 local terms energy: -577.639021 where: bonds (distance) C4'-P energy: -104.833 bonds (distance) P-C4' energy: -125.119 flat angles C4'-P-C4' energy: -133.747 flat angles P-C4'-P energy: -83.952 tors. eta vs tors. theta energy: -129.987 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: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2771.008188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2771.008188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2778.066198 (E_RNA) where: Base-Base interactions energy: -1941.523 where: short stacking energy: -804.062 Base-Backbone interact. energy: -7.640 local terms energy: -828.902786 where: bonds (distance) C4'-P energy: -148.821 bonds (distance) P-C4' energy: -156.589 flat angles C4'-P-C4' energy: -171.746 flat angles P-C4'-P energy: -117.835 tors. eta vs tors. theta energy: -233.912 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2624.031391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.031391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.320788 (E_RNA) where: Base-Base interactions energy: -1807.904 where: short stacking energy: -751.973 Base-Backbone interact. energy: -6.112 local terms energy: -812.305106 where: bonds (distance) C4'-P energy: -144.430 bonds (distance) P-C4' energy: -158.090 flat angles C4'-P-C4' energy: -175.008 flat angles P-C4'-P energy: -114.981 tors. eta vs tors. theta energy: -219.796 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: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2490.375319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.375319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.033436 (E_RNA) where: Base-Base interactions energy: -1720.072 where: short stacking energy: -722.140 Base-Backbone interact. energy: -3.088 local terms energy: -768.873501 where: bonds (distance) C4'-P energy: -121.660 bonds (distance) P-C4' energy: -151.344 flat angles C4'-P-C4' energy: -177.581 flat angles P-C4'-P energy: -114.428 tors. eta vs tors. theta energy: -203.861 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -2393.223200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2393.223200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2395.575370 (E_RNA) where: Base-Base interactions energy: -1664.075 where: short stacking energy: -714.450 Base-Backbone interact. energy: -3.923 local terms energy: -727.576968 where: bonds (distance) C4'-P energy: -121.380 bonds (distance) P-C4' energy: -141.783 flat angles C4'-P-C4' energy: -152.941 flat angles P-C4'-P energy: -105.267 tors. eta vs tors. theta energy: -206.206 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: 5, replica: 6 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -2321.722830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.722830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.129427 (E_RNA) where: Base-Base interactions energy: -1655.044 where: short stacking energy: -664.851 Base-Backbone interact. energy: 0.499 local terms energy: -669.585030 where: bonds (distance) C4'-P energy: -115.646 bonds (distance) P-C4' energy: -134.609 flat angles C4'-P-C4' energy: -141.046 flat angles P-C4'-P energy: -97.410 tors. eta vs tors. theta energy: -180.875 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: 6, replica: 7 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -2212.602238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.602238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2214.575893 (E_RNA) where: Base-Base interactions energy: -1516.245 where: short stacking energy: -639.376 Base-Backbone interact. energy: 1.082 local terms energy: -699.413024 where: bonds (distance) C4'-P energy: -132.625 bonds (distance) P-C4' energy: -144.200 flat angles C4'-P-C4' energy: -149.182 flat angles P-C4'-P energy: -98.271 tors. eta vs tors. theta energy: -175.135 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -2104.879765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.879765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.136985 (E_RNA) where: Base-Base interactions energy: -1466.371 where: short stacking energy: -589.582 Base-Backbone interact. energy: -3.183 local terms energy: -638.583205 where: bonds (distance) C4'-P energy: -128.836 bonds (distance) P-C4' energy: -127.203 flat angles C4'-P-C4' energy: -139.312 flat angles P-C4'-P energy: -88.831 tors. eta vs tors. theta energy: -154.401 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -2067.345033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.345033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.230250 (E_RNA) where: Base-Base interactions energy: -1415.138 where: short stacking energy: -568.252 Base-Backbone interact. energy: 7.818 local terms energy: -664.910230 where: bonds (distance) C4'-P energy: -135.965 bonds (distance) P-C4' energy: -126.011 flat angles C4'-P-C4' energy: -155.737 flat angles P-C4'-P energy: -104.120 tors. eta vs tors. theta energy: -143.078 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1959.152521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.152521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.126931 (E_RNA) where: Base-Base interactions energy: -1341.133 where: short stacking energy: -538.972 Base-Backbone interact. energy: 2.253 local terms energy: -625.246918 where: bonds (distance) C4'-P energy: -120.503 bonds (distance) P-C4' energy: -117.406 flat angles C4'-P-C4' energy: -126.807 flat angles P-C4'-P energy: -104.193 tors. eta vs tors. theta energy: -156.338 Dist. restrs. and SS energy: 4.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1897.133773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.133773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.281980 (E_RNA) where: Base-Base interactions energy: -1316.263 where: short stacking energy: -528.719 Base-Backbone interact. energy: -4.326 local terms energy: -580.693023 where: bonds (distance) C4'-P energy: -131.030 bonds (distance) P-C4' energy: -127.148 flat angles C4'-P-C4' energy: -110.625 flat angles P-C4'-P energy: -86.050 tors. eta vs tors. theta energy: -125.840 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2759.120783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.120783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2764.529180 (E_RNA) where: Base-Base interactions energy: -1929.849 where: short stacking energy: -801.640 Base-Backbone interact. energy: -5.988 local terms energy: -828.693069 where: bonds (distance) C4'-P energy: -157.026 bonds (distance) P-C4' energy: -158.474 flat angles C4'-P-C4' energy: -171.051 flat angles P-C4'-P energy: -107.995 tors. eta vs tors. theta energy: -234.147 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2600.150064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.150064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.847262 (E_RNA) where: Base-Base interactions energy: -1793.115 where: short stacking energy: -754.754 Base-Backbone interact. energy: -3.950 local terms energy: -804.782342 where: bonds (distance) C4'-P energy: -146.669 bonds (distance) P-C4' energy: -157.458 flat angles C4'-P-C4' energy: -165.069 flat angles P-C4'-P energy: -107.599 tors. eta vs tors. theta energy: -227.988 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2461.257670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.257670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.102703 (E_RNA) where: Base-Base interactions energy: -1709.784 where: short stacking energy: -711.650 Base-Backbone interact. energy: -3.841 local terms energy: -749.477467 where: bonds (distance) C4'-P energy: -128.525 bonds (distance) P-C4' energy: -151.170 flat angles C4'-P-C4' energy: -172.496 flat angles P-C4'-P energy: -103.678 tors. eta vs tors. theta energy: -193.608 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -2400.864657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.864657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2404.166301 (E_RNA) where: Base-Base interactions energy: -1666.318 where: short stacking energy: -744.154 Base-Backbone interact. energy: -1.289 local terms energy: -736.559083 where: bonds (distance) C4'-P energy: -116.827 bonds (distance) P-C4' energy: -134.089 flat angles C4'-P-C4' energy: -169.474 flat angles P-C4'-P energy: -98.380 tors. eta vs tors. theta energy: -217.790 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -2329.873845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.873845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.525751 (E_RNA) where: Base-Base interactions energy: -1623.522 where: short stacking energy: -665.353 Base-Backbone interact. energy: -3.148 local terms energy: -705.856462 where: bonds (distance) C4'-P energy: -141.569 bonds (distance) P-C4' energy: -124.299 flat angles C4'-P-C4' energy: -159.784 flat angles P-C4'-P energy: -93.271 tors. eta vs tors. theta energy: -186.934 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: 6, replica: 9 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -2213.892064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.892064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.032385 (E_RNA) where: Base-Base interactions energy: -1563.623 where: short stacking energy: -650.128 Base-Backbone interact. energy: -2.441 local terms energy: -650.968543 where: bonds (distance) C4'-P energy: -126.275 bonds (distance) P-C4' energy: -125.788 flat angles C4'-P-C4' energy: -130.035 flat angles P-C4'-P energy: -88.203 tors. eta vs tors. theta energy: -180.668 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: 7, replica: 7 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -2129.650146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.650146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.839313 (E_RNA) where: Base-Base interactions energy: -1472.127 where: short stacking energy: -599.953 Base-Backbone interact. energy: 0.060 local terms energy: -660.771924 where: bonds (distance) C4'-P energy: -131.815 bonds (distance) P-C4' energy: -136.518 flat angles C4'-P-C4' energy: -143.829 flat angles P-C4'-P energy: -77.468 tors. eta vs tors. theta energy: -171.143 Dist. restrs. and SS energy: 3.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -2074.209107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.209107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.206362 (E_RNA) where: Base-Base interactions energy: -1445.221 where: short stacking energy: -588.371 Base-Backbone interact. energy: -1.947 local terms energy: -630.038896 where: bonds (distance) C4'-P energy: -120.992 bonds (distance) P-C4' energy: -118.846 flat angles C4'-P-C4' energy: -146.817 flat angles P-C4'-P energy: -94.974 tors. eta vs tors. theta energy: -148.410 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: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1934.244671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.244671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.275489 (E_RNA) where: Base-Base interactions energy: -1364.984 where: short stacking energy: -556.099 Base-Backbone interact. energy: -1.053 local terms energy: -572.238877 where: bonds (distance) C4'-P energy: -115.010 bonds (distance) P-C4' energy: -114.405 flat angles C4'-P-C4' energy: -121.775 flat angles P-C4'-P energy: -71.748 tors. eta vs tors. theta energy: -149.301 Dist. restrs. and SS energy: 4.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1848.476821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.476821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.996246 (E_RNA) where: Base-Base interactions energy: -1316.159 where: short stacking energy: -551.552 Base-Backbone interact. energy: -1.419 local terms energy: -538.418094 where: bonds (distance) C4'-P energy: -102.042 bonds (distance) P-C4' energy: -111.561 flat angles C4'-P-C4' energy: -120.384 flat angles P-C4'-P energy: -67.022 tors. eta vs tors. theta energy: -137.409 Dist. restrs. and SS energy: 7.519 (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: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2717.392258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.392258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.158722 (E_RNA) where: Base-Base interactions energy: -1927.967 where: short stacking energy: -777.865 Base-Backbone interact. energy: -5.676 local terms energy: -794.515394 where: bonds (distance) C4'-P energy: -129.863 bonds (distance) P-C4' energy: -157.382 flat angles C4'-P-C4' energy: -161.601 flat angles P-C4'-P energy: -119.939 tors. eta vs tors. theta energy: -225.730 Dist. restrs. and SS energy: 10.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2620.651071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.651071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.007940 (E_RNA) where: Base-Base interactions energy: -1831.308 where: short stacking energy: -750.497 Base-Backbone interact. energy: 0.820 local terms energy: -793.519599 where: bonds (distance) C4'-P energy: -148.097 bonds (distance) P-C4' energy: -140.310 flat angles C4'-P-C4' energy: -172.077 flat angles P-C4'-P energy: -107.014 tors. eta vs tors. theta energy: -226.022 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: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2428.910361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.910361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.270445 (E_RNA) where: Base-Base interactions energy: -1674.077 where: short stacking energy: -730.593 Base-Backbone interact. energy: -3.219 local terms energy: -752.973973 where: bonds (distance) C4'-P energy: -119.822 bonds (distance) P-C4' energy: -148.045 flat angles C4'-P-C4' energy: -163.601 flat angles P-C4'-P energy: -106.113 tors. eta vs tors. theta energy: -215.392 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: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -2383.324954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2383.324954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.735150 (E_RNA) where: Base-Base interactions energy: -1670.934 where: short stacking energy: -682.741 Base-Backbone interact. energy: -1.847 local terms energy: -713.954282 where: bonds (distance) C4'-P energy: -125.706 bonds (distance) P-C4' energy: -145.625 flat angles C4'-P-C4' energy: -152.669 flat angles P-C4'-P energy: -95.756 tors. eta vs tors. theta energy: -194.199 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -2353.883578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.883578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.411519 (E_RNA) where: Base-Base interactions energy: -1611.863 where: short stacking energy: -674.546 Base-Backbone interact. energy: -3.415 local terms energy: -741.133469 where: bonds (distance) C4'-P energy: -128.243 bonds (distance) P-C4' energy: -133.039 flat angles C4'-P-C4' energy: -169.348 flat angles P-C4'-P energy: -110.789 tors. eta vs tors. theta energy: -199.715 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: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -2177.791253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.791253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.848656 (E_RNA) where: Base-Base interactions energy: -1493.164 where: short stacking energy: -632.608 Base-Backbone interact. energy: 1.094 local terms energy: -688.778807 where: bonds (distance) C4'-P energy: -129.971 bonds (distance) P-C4' energy: -140.402 flat angles C4'-P-C4' energy: -151.503 flat angles P-C4'-P energy: -97.401 tors. eta vs tors. theta energy: -169.502 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: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -2085.664280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.664280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.713655 (E_RNA) where: Base-Base interactions energy: -1451.334 where: short stacking energy: -589.931 Base-Backbone interact. energy: -3.533 local terms energy: -634.846418 where: bonds (distance) C4'-P energy: -128.638 bonds (distance) P-C4' energy: -112.533 flat angles C4'-P-C4' energy: -148.906 flat angles P-C4'-P energy: -89.818 tors. eta vs tors. theta energy: -154.953 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -2053.327300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.327300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.265913 (E_RNA) where: Base-Base interactions energy: -1449.730 where: short stacking energy: -593.696 Base-Backbone interact. energy: -4.061 local terms energy: -601.474732 where: bonds (distance) C4'-P energy: -114.317 bonds (distance) P-C4' energy: -103.369 flat angles C4'-P-C4' energy: -138.331 flat angles P-C4'-P energy: -86.384 tors. eta vs tors. theta energy: -159.073 Dist. restrs. and SS energy: 1.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1938.670171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.670171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.104751 (E_RNA) where: Base-Base interactions energy: -1355.934 where: short stacking energy: -566.912 Base-Backbone interact. energy: -3.232 local terms energy: -583.939118 where: bonds (distance) C4'-P energy: -98.225 bonds (distance) P-C4' energy: -123.329 flat angles C4'-P-C4' energy: -118.677 flat angles P-C4'-P energy: -91.471 tors. eta vs tors. theta energy: -152.236 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1909.579242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.579242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.080839 (E_RNA) where: Base-Base interactions energy: -1331.260 where: short stacking energy: -540.958 Base-Backbone interact. energy: -2.436 local terms energy: -580.385046 where: bonds (distance) C4'-P energy: -119.336 bonds (distance) P-C4' energy: -126.848 flat angles C4'-P-C4' energy: -131.907 flat angles P-C4'-P energy: -71.611 tors. eta vs tors. theta energy: -130.683 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2739.916646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.916646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2741.650630 (E_RNA) where: Base-Base interactions energy: -1912.442 where: short stacking energy: -761.909 Base-Backbone interact. energy: -6.492 local terms energy: -822.716712 where: bonds (distance) C4'-P energy: -153.731 bonds (distance) P-C4' energy: -149.408 flat angles C4'-P-C4' energy: -186.165 flat angles P-C4'-P energy: -116.183 tors. eta vs tors. theta energy: -217.229 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: 2, replica: 3 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2599.094077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.094077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.251343 (E_RNA) where: Base-Base interactions energy: -1819.311 where: short stacking energy: -785.745 Base-Backbone interact. energy: -2.774 local terms energy: -779.165946 where: bonds (distance) C4'-P energy: -128.247 bonds (distance) P-C4' energy: -141.729 flat angles C4'-P-C4' energy: -174.050 flat angles P-C4'-P energy: -102.857 tors. eta vs tors. theta energy: -232.283 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: 3, replica: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2412.151401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.151401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.978523 (E_RNA) where: Base-Base interactions energy: -1656.740 where: short stacking energy: -692.412 Base-Backbone interact. energy: -8.320 local terms energy: -748.918575 where: bonds (distance) C4'-P energy: -129.945 bonds (distance) P-C4' energy: -142.552 flat angles C4'-P-C4' energy: -165.888 flat angles P-C4'-P energy: -117.627 tors. eta vs tors. theta energy: -192.906 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -2404.484367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.484367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.298155 (E_RNA) where: Base-Base interactions energy: -1644.279 where: short stacking energy: -700.822 Base-Backbone interact. energy: -0.345 local terms energy: -762.673571 where: bonds (distance) C4'-P energy: -129.017 bonds (distance) P-C4' energy: -149.857 flat angles C4'-P-C4' energy: -166.267 flat angles P-C4'-P energy: -104.691 tors. eta vs tors. theta energy: -212.842 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: 6 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -2381.800924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.800924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.516448 (E_RNA) where: Base-Base interactions energy: -1662.742 where: short stacking energy: -714.502 Base-Backbone interact. energy: -3.713 local terms energy: -718.060735 where: bonds (distance) C4'-P energy: -129.766 bonds (distance) P-C4' energy: -134.302 flat angles C4'-P-C4' energy: -146.539 flat angles P-C4'-P energy: -95.336 tors. eta vs tors. theta energy: -212.117 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -2219.971988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.971988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.734748 (E_RNA) where: Base-Base interactions energy: -1529.515 where: short stacking energy: -637.881 Base-Backbone interact. energy: -3.900 local terms energy: -689.319792 where: bonds (distance) C4'-P energy: -141.919 bonds (distance) P-C4' energy: -133.837 flat angles C4'-P-C4' energy: -135.037 flat angles P-C4'-P energy: -102.789 tors. eta vs tors. theta energy: -175.738 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: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -2102.484074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.484074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.444194 (E_RNA) where: Base-Base interactions energy: -1458.512 where: short stacking energy: -626.241 Base-Backbone interact. energy: -2.876 local terms energy: -644.055809 where: bonds (distance) C4'-P energy: -116.479 bonds (distance) P-C4' energy: -119.182 flat angles C4'-P-C4' energy: -145.194 flat angles P-C4'-P energy: -94.821 tors. eta vs tors. theta energy: -168.380 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: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -2046.450443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.450443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.655398 (E_RNA) where: Base-Base interactions energy: -1421.088 where: short stacking energy: -596.084 Base-Backbone interact. energy: 3.492 local terms energy: -632.058943 where: bonds (distance) C4'-P energy: -97.263 bonds (distance) P-C4' energy: -136.544 flat angles C4'-P-C4' energy: -146.066 flat angles P-C4'-P energy: -84.941 tors. eta vs tors. theta energy: -167.246 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1908.574467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.574467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.804031 (E_RNA) where: Base-Base interactions energy: -1352.865 where: short stacking energy: -541.128 Base-Backbone interact. energy: 3.128 local terms energy: -564.066740 where: bonds (distance) C4'-P energy: -125.567 bonds (distance) P-C4' energy: -116.143 flat angles C4'-P-C4' energy: -122.033 flat angles P-C4'-P energy: -71.922 tors. eta vs tors. theta energy: -128.402 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1916.066903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.066903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.690095 (E_RNA) where: Base-Base interactions energy: -1345.964 where: short stacking energy: -543.820 Base-Backbone interact. energy: -0.842 local terms energy: -570.884544 where: bonds (distance) C4'-P energy: -121.390 bonds (distance) P-C4' energy: -113.647 flat angles C4'-P-C4' energy: -142.640 flat angles P-C4'-P energy: -56.728 tors. eta vs tors. theta energy: -136.480 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2706.139656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.139656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.955892 (E_RNA) where: Base-Base interactions energy: -1897.091 where: short stacking energy: -788.718 Base-Backbone interact. energy: -8.827 local terms energy: -805.038303 where: bonds (distance) C4'-P energy: -143.443 bonds (distance) P-C4' energy: -158.092 flat angles C4'-P-C4' energy: -184.199 flat angles P-C4'-P energy: -98.154 tors. eta vs tors. theta energy: -221.150 Dist. restrs. and SS energy: 4.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2607.601232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.601232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.968173 (E_RNA) where: Base-Base interactions energy: -1846.603 where: short stacking energy: -771.737 Base-Backbone interact. energy: -5.244 local terms energy: -757.121049 where: bonds (distance) C4'-P energy: -134.961 bonds (distance) P-C4' energy: -130.686 flat angles C4'-P-C4' energy: -165.915 flat angles P-C4'-P energy: -101.252 tors. eta vs tors. theta energy: -224.306 Dist. restrs. and SS energy: 1.367 (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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2451.743791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.743791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.966003 (E_RNA) where: Base-Base interactions energy: -1676.171 where: short stacking energy: -724.714 Base-Backbone interact. energy: -0.560 local terms energy: -776.234943 where: bonds (distance) C4'-P energy: -146.401 bonds (distance) P-C4' energy: -140.275 flat angles C4'-P-C4' energy: -159.657 flat angles P-C4'-P energy: -111.257 tors. eta vs tors. theta energy: -218.645 Dist. restrs. and SS energy: 1.222 (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: 170 Temperature: 1.050000 Total energy: -2340.513682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.513682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.601057 (E_RNA) where: Base-Base interactions energy: -1623.496 where: short stacking energy: -663.413 Base-Backbone interact. energy: -3.800 local terms energy: -715.304842 where: bonds (distance) C4'-P energy: -106.383 bonds (distance) P-C4' energy: -147.727 flat angles C4'-P-C4' energy: -163.064 flat angles P-C4'-P energy: -117.622 tors. eta vs tors. theta energy: -180.508 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -2366.130975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.130975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.718539 (E_RNA) where: Base-Base interactions energy: -1630.316 where: short stacking energy: -695.693 Base-Backbone interact. energy: -4.926 local terms energy: -733.476468 where: bonds (distance) C4'-P energy: -115.568 bonds (distance) P-C4' energy: -143.631 flat angles C4'-P-C4' energy: -168.835 flat angles P-C4'-P energy: -93.924 tors. eta vs tors. theta energy: -211.520 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: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -2193.840916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.840916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.874047 (E_RNA) where: Base-Base interactions energy: -1547.667 where: short stacking energy: -643.973 Base-Backbone interact. energy: -4.308 local terms energy: -643.899370 where: bonds (distance) C4'-P energy: -116.291 bonds (distance) P-C4' energy: -123.500 flat angles C4'-P-C4' energy: -138.761 flat angles P-C4'-P energy: -93.512 tors. eta vs tors. theta energy: -171.835 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -2087.529975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.529975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.887669 (E_RNA) where: Base-Base interactions energy: -1419.127 where: short stacking energy: -582.181 Base-Backbone interact. energy: 0.445 local terms energy: -672.206402 where: bonds (distance) C4'-P energy: -125.223 bonds (distance) P-C4' energy: -131.187 flat angles C4'-P-C4' energy: -156.700 flat angles P-C4'-P energy: -83.048 tors. eta vs tors. theta energy: -176.049 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: 8, replica: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -2034.329531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.329531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.365916 (E_RNA) where: Base-Base interactions energy: -1407.849 where: short stacking energy: -586.441 Base-Backbone interact. energy: -2.200 local terms energy: -627.317737 where: bonds (distance) C4'-P energy: -131.576 bonds (distance) P-C4' energy: -130.165 flat angles C4'-P-C4' energy: -150.562 flat angles P-C4'-P energy: -59.151 tors. eta vs tors. theta energy: -155.863 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: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1982.568380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.568380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.679217 (E_RNA) where: Base-Base interactions energy: -1375.223 where: short stacking energy: -570.724 Base-Backbone interact. energy: -2.200 local terms energy: -610.256545 where: bonds (distance) C4'-P energy: -134.434 bonds (distance) P-C4' energy: -98.313 flat angles C4'-P-C4' energy: -147.585 flat angles P-C4'-P energy: -84.232 tors. eta vs tors. theta energy: -145.692 Dist. restrs. and SS energy: 5.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1902.999867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.999867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.714197 (E_RNA) where: Base-Base interactions energy: -1325.440 where: short stacking energy: -545.904 Base-Backbone interact. energy: -3.318 local terms energy: -580.956090 where: bonds (distance) C4'-P energy: -116.922 bonds (distance) P-C4' energy: -118.516 flat angles C4'-P-C4' energy: -120.151 flat angles P-C4'-P energy: -73.160 tors. eta vs tors. theta energy: -152.207 Dist. restrs. and SS energy: 6.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2735.881236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.881236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.524738 (E_RNA) where: Base-Base interactions energy: -1927.579 where: short stacking energy: -796.945 Base-Backbone interact. energy: -7.264 local terms energy: -805.681504 where: bonds (distance) C4'-P energy: -147.461 bonds (distance) P-C4' energy: -147.893 flat angles C4'-P-C4' energy: -183.792 flat angles P-C4'-P energy: -101.343 tors. eta vs tors. theta energy: -225.193 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: 3 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2611.754095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.754095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.546019 (E_RNA) where: Base-Base interactions energy: -1808.762 where: short stacking energy: -766.373 Base-Backbone interact. energy: -2.343 local terms energy: -801.440586 where: bonds (distance) C4'-P energy: -127.214 bonds (distance) P-C4' energy: -153.826 flat angles C4'-P-C4' energy: -182.789 flat angles P-C4'-P energy: -118.733 tors. eta vs tors. theta energy: -218.878 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2479.899007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.899007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.078357 (E_RNA) where: Base-Base interactions energy: -1733.503 where: short stacking energy: -736.097 Base-Backbone interact. energy: -2.947 local terms energy: -745.628424 where: bonds (distance) C4'-P energy: -136.730 bonds (distance) P-C4' energy: -135.650 flat angles C4'-P-C4' energy: -163.990 flat angles P-C4'-P energy: -108.401 tors. eta vs tors. theta energy: -200.857 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -2406.687056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.687056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.167204 (E_RNA) where: Base-Base interactions energy: -1629.907 where: short stacking energy: -715.083 Base-Backbone interact. energy: -7.437 local terms energy: -771.822974 where: bonds (distance) C4'-P energy: -137.926 bonds (distance) P-C4' energy: -149.157 flat angles C4'-P-C4' energy: -164.527 flat angles P-C4'-P energy: -104.216 tors. eta vs tors. theta energy: -215.998 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -2257.325274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.325274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.124056 (E_RNA) where: Base-Base interactions energy: -1558.857 where: short stacking energy: -619.860 Base-Backbone interact. energy: -0.101 local terms energy: -700.166693 where: bonds (distance) C4'-P energy: -132.319 bonds (distance) P-C4' energy: -138.191 flat angles C4'-P-C4' energy: -148.130 flat angles P-C4'-P energy: -104.702 tors. eta vs tors. theta energy: -176.825 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: 6, replica: 9 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -2230.933736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.933736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.499038 (E_RNA) where: Base-Base interactions energy: -1576.700 where: short stacking energy: -670.758 Base-Backbone interact. energy: 0.870 local terms energy: -657.668362 where: bonds (distance) C4'-P energy: -126.134 bonds (distance) P-C4' energy: -104.867 flat angles C4'-P-C4' energy: -152.285 flat angles P-C4'-P energy: -102.615 tors. eta vs tors. theta energy: -171.768 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -2112.667253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.667253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.087661 (E_RNA) where: Base-Base interactions energy: -1446.297 where: short stacking energy: -618.794 Base-Backbone interact. energy: -0.008 local terms energy: -670.783126 where: bonds (distance) C4'-P energy: -120.906 bonds (distance) P-C4' energy: -148.624 flat angles C4'-P-C4' energy: -134.937 flat angles P-C4'-P energy: -92.476 tors. eta vs tors. theta energy: -173.840 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -2042.581002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.581002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.045619 (E_RNA) where: Base-Base interactions energy: -1403.498 where: short stacking energy: -565.664 Base-Backbone interact. energy: -2.054 local terms energy: -640.493445 where: bonds (distance) C4'-P energy: -129.085 bonds (distance) P-C4' energy: -131.473 flat angles C4'-P-C4' energy: -150.247 flat angles P-C4'-P energy: -85.285 tors. eta vs tors. theta energy: -144.404 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: 9, replica: 4 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1973.224424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.224424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.176684 (E_RNA) where: Base-Base interactions energy: -1371.931 where: short stacking energy: -544.388 Base-Backbone interact. energy: -2.959 local terms energy: -600.286866 where: bonds (distance) C4'-P energy: -129.810 bonds (distance) P-C4' energy: -126.545 flat angles C4'-P-C4' energy: -124.686 flat angles P-C4'-P energy: -71.616 tors. eta vs tors. theta energy: -147.629 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: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1833.580722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.580722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.727692 (E_RNA) where: Base-Base interactions energy: -1314.386 where: short stacking energy: -502.595 Base-Backbone interact. energy: 4.712 local terms energy: -529.054326 where: bonds (distance) C4'-P energy: -115.987 bonds (distance) P-C4' energy: -117.517 flat angles C4'-P-C4' energy: -132.795 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -121.000 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2730.485330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.485330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.279174 (E_RNA) where: Base-Base interactions energy: -1907.758 where: short stacking energy: -797.651 Base-Backbone interact. energy: -3.952 local terms energy: -825.569266 where: bonds (distance) C4'-P energy: -156.808 bonds (distance) P-C4' energy: -147.164 flat angles C4'-P-C4' energy: -183.703 flat angles P-C4'-P energy: -115.095 tors. eta vs tors. theta energy: -222.800 Dist. restrs. and SS energy: 6.794 (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: 3 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2612.904600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.904600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.188528 (E_RNA) where: Base-Base interactions energy: -1816.735 where: short stacking energy: -768.207 Base-Backbone interact. energy: -1.639 local terms energy: -796.814135 where: bonds (distance) C4'-P energy: -153.587 bonds (distance) P-C4' energy: -146.115 flat angles C4'-P-C4' energy: -165.830 flat angles P-C4'-P energy: -111.245 tors. eta vs tors. theta energy: -220.036 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: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2473.668011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.668011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.391848 (E_RNA) where: Base-Base interactions energy: -1710.521 where: short stacking energy: -727.751 Base-Backbone interact. energy: -4.099 local terms energy: -760.772170 where: bonds (distance) C4'-P energy: -130.410 bonds (distance) P-C4' energy: -153.874 flat angles C4'-P-C4' energy: -169.349 flat angles P-C4'-P energy: -99.241 tors. eta vs tors. theta energy: -207.897 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -2429.129327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.129327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.142791 (E_RNA) where: Base-Base interactions energy: -1678.017 where: short stacking energy: -708.435 Base-Backbone interact. energy: -4.598 local terms energy: -748.528267 where: bonds (distance) C4'-P energy: -133.167 bonds (distance) P-C4' energy: -145.563 flat angles C4'-P-C4' energy: -148.248 flat angles P-C4'-P energy: -117.647 tors. eta vs tors. theta energy: -203.903 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: 5, replica: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -2288.778564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.778564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.562154 (E_RNA) where: Base-Base interactions energy: -1592.128 where: short stacking energy: -664.820 Base-Backbone interact. energy: -3.284 local terms energy: -695.149787 where: bonds (distance) C4'-P energy: -122.403 bonds (distance) P-C4' energy: -135.565 flat angles C4'-P-C4' energy: -144.395 flat angles P-C4'-P energy: -102.960 tors. eta vs tors. theta energy: -189.827 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: 6, replica: 9 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -2211.464922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.464922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.254732 (E_RNA) where: Base-Base interactions energy: -1557.897 where: short stacking energy: -641.036 Base-Backbone interact. energy: -1.498 local terms energy: -653.860632 where: bonds (distance) C4'-P energy: -100.627 bonds (distance) P-C4' energy: -133.438 flat angles C4'-P-C4' energy: -146.665 flat angles P-C4'-P energy: -96.856 tors. eta vs tors. theta energy: -176.275 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: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -2124.419544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.419544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.555472 (E_RNA) where: Base-Base interactions energy: -1468.386 where: short stacking energy: -605.149 Base-Backbone interact. energy: -3.508 local terms energy: -655.661156 where: bonds (distance) C4'-P energy: -115.111 bonds (distance) P-C4' energy: -142.614 flat angles C4'-P-C4' energy: -137.976 flat angles P-C4'-P energy: -82.219 tors. eta vs tors. theta energy: -177.741 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1987.878327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.878327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.360680 (E_RNA) where: Base-Base interactions energy: -1375.017 where: short stacking energy: -551.997 Base-Backbone interact. energy: -1.904 local terms energy: -614.439310 where: bonds (distance) C4'-P energy: -114.670 bonds (distance) P-C4' energy: -132.761 flat angles C4'-P-C4' energy: -132.323 flat angles P-C4'-P energy: -86.284 tors. eta vs tors. theta energy: -148.402 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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1919.194938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.194938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.213796 (E_RNA) where: Base-Base interactions energy: -1332.110 where: short stacking energy: -540.820 Base-Backbone interact. energy: 0.950 local terms energy: -593.053980 where: bonds (distance) C4'-P energy: -91.565 bonds (distance) P-C4' energy: -123.353 flat angles C4'-P-C4' energy: -134.735 flat angles P-C4'-P energy: -93.189 tors. eta vs tors. theta energy: -150.212 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1885.749691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.749691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.452804 (E_RNA) where: Base-Base interactions energy: -1309.764 where: short stacking energy: -509.126 Base-Backbone interact. energy: -2.502 local terms energy: -580.186826 where: bonds (distance) C4'-P energy: -148.021 bonds (distance) P-C4' energy: -101.454 flat angles C4'-P-C4' energy: -124.663 flat angles P-C4'-P energy: -76.053 tors. eta vs tors. theta energy: -129.995 Dist. restrs. and SS energy: 6.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2727.724688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.724688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.255157 (E_RNA) where: Base-Base interactions energy: -1897.239 where: short stacking energy: -804.966 Base-Backbone interact. energy: -4.683 local terms energy: -829.333102 where: bonds (distance) C4'-P energy: -152.497 bonds (distance) P-C4' energy: -159.349 flat angles C4'-P-C4' energy: -173.629 flat angles P-C4'-P energy: -114.964 tors. eta vs tors. theta energy: -228.894 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2645.709958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.709958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.330013 (E_RNA) where: Base-Base interactions energy: -1836.022 where: short stacking energy: -784.390 Base-Backbone interact. energy: -1.670 local terms energy: -809.638399 where: bonds (distance) C4'-P energy: -143.076 bonds (distance) P-C4' energy: -154.446 flat angles C4'-P-C4' energy: -170.943 flat angles P-C4'-P energy: -113.124 tors. eta vs tors. theta energy: -228.050 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2486.964885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.964885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.884328 (E_RNA) where: Base-Base interactions energy: -1715.712 where: short stacking energy: -747.812 Base-Backbone interact. energy: -2.274 local terms energy: -770.898838 where: bonds (distance) C4'-P energy: -154.513 bonds (distance) P-C4' energy: -125.886 flat angles C4'-P-C4' energy: -161.446 flat angles P-C4'-P energy: -102.142 tors. eta vs tors. theta energy: -226.912 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: 4, replica: 8 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -2414.113249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.113249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.955663 (E_RNA) where: Base-Base interactions energy: -1673.775 where: short stacking energy: -697.172 Base-Backbone interact. energy: -0.179 local terms energy: -743.001258 where: bonds (distance) C4'-P energy: -127.928 bonds (distance) P-C4' energy: -153.459 flat angles C4'-P-C4' energy: -172.259 flat angles P-C4'-P energy: -95.921 tors. eta vs tors. theta energy: -193.434 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: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -2286.358378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.358378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.747667 (E_RNA) where: Base-Base interactions energy: -1604.073 where: short stacking energy: -669.916 Base-Backbone interact. energy: -3.624 local terms energy: -681.050419 where: bonds (distance) C4'-P energy: -118.021 bonds (distance) P-C4' energy: -133.134 flat angles C4'-P-C4' energy: -147.560 flat angles P-C4'-P energy: -105.691 tors. eta vs tors. theta energy: -176.645 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: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -2244.585401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.585401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.928619 (E_RNA) where: Base-Base interactions energy: -1542.792 where: short stacking energy: -647.975 Base-Backbone interact. energy: -5.722 local terms energy: -699.414634 where: bonds (distance) C4'-P energy: -130.609 bonds (distance) P-C4' energy: -130.790 flat angles C4'-P-C4' energy: -149.633 flat angles P-C4'-P energy: -101.173 tors. eta vs tors. theta energy: -187.211 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: 7, replica: 7 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -2153.358983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.358983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.513225 (E_RNA) where: Base-Base interactions energy: -1501.746 where: short stacking energy: -620.913 Base-Backbone interact. energy: -3.631 local terms energy: -651.136819 where: bonds (distance) C4'-P energy: -113.909 bonds (distance) P-C4' energy: -111.617 flat angles C4'-P-C4' energy: -145.719 flat angles P-C4'-P energy: -93.807 tors. eta vs tors. theta energy: -186.085 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: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -2004.223249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.223249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.285622 (E_RNA) where: Base-Base interactions energy: -1390.359 where: short stacking energy: -544.879 Base-Backbone interact. energy: -2.861 local terms energy: -613.065169 where: bonds (distance) C4'-P energy: -97.344 bonds (distance) P-C4' energy: -149.796 flat angles C4'-P-C4' energy: -132.328 flat angles P-C4'-P energy: -89.973 tors. eta vs tors. theta energy: -143.623 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: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1942.641276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.641276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.619285 (E_RNA) where: Base-Base interactions energy: -1366.425 where: short stacking energy: -569.090 Base-Backbone interact. energy: -4.331 local terms energy: -574.863959 where: bonds (distance) C4'-P energy: -98.417 bonds (distance) P-C4' energy: -116.953 flat angles C4'-P-C4' energy: -131.687 flat angles P-C4'-P energy: -69.590 tors. eta vs tors. theta energy: -158.217 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: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1906.806924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.806924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.770149 (E_RNA) where: Base-Base interactions energy: -1326.859 where: short stacking energy: -529.609 Base-Backbone interact. energy: -1.305 local terms energy: -581.606162 where: bonds (distance) C4'-P energy: -112.976 bonds (distance) P-C4' energy: -114.513 flat angles C4'-P-C4' energy: -118.247 flat angles P-C4'-P energy: -96.761 tors. eta vs tors. theta energy: -139.109 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2719.587796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.587796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.660489 (E_RNA) where: Base-Base interactions energy: -1902.930 where: short stacking energy: -782.970 Base-Backbone interact. energy: -3.605 local terms energy: -817.125214 where: bonds (distance) C4'-P energy: -147.839 bonds (distance) P-C4' energy: -149.455 flat angles C4'-P-C4' energy: -181.824 flat angles P-C4'-P energy: -119.878 tors. eta vs tors. theta energy: -218.130 Dist. restrs. and SS energy: 4.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2621.026005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.026005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.580130 (E_RNA) where: Base-Base interactions energy: -1829.721 where: short stacking energy: -740.380 Base-Backbone interact. energy: -0.669 local terms energy: -792.190471 where: bonds (distance) C4'-P energy: -145.156 bonds (distance) P-C4' energy: -152.860 flat angles C4'-P-C4' energy: -165.677 flat angles P-C4'-P energy: -113.325 tors. eta vs tors. theta energy: -215.172 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2509.918526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.918526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.427309 (E_RNA) where: Base-Base interactions energy: -1741.099 where: short stacking energy: -726.406 Base-Backbone interact. energy: -5.551 local terms energy: -764.777547 where: bonds (distance) C4'-P energy: -157.994 bonds (distance) P-C4' energy: -135.453 flat angles C4'-P-C4' energy: -144.856 flat angles P-C4'-P energy: -103.210 tors. eta vs tors. theta energy: -223.264 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -2408.169352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.169352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.755456 (E_RNA) where: Base-Base interactions energy: -1666.160 where: short stacking energy: -707.451 Base-Backbone interact. energy: -0.164 local terms energy: -744.431146 where: bonds (distance) C4'-P energy: -138.754 bonds (distance) P-C4' energy: -147.592 flat angles C4'-P-C4' energy: -155.081 flat angles P-C4'-P energy: -100.782 tors. eta vs tors. theta energy: -202.222 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: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -2337.543800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.543800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.893583 (E_RNA) where: Base-Base interactions energy: -1590.059 where: short stacking energy: -664.704 Base-Backbone interact. energy: 2.055 local terms energy: -751.889624 where: bonds (distance) C4'-P energy: -144.816 bonds (distance) P-C4' energy: -148.248 flat angles C4'-P-C4' energy: -160.012 flat angles P-C4'-P energy: -103.038 tors. eta vs tors. theta energy: -195.776 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -2231.118414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.118414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.110284 (E_RNA) where: Base-Base interactions energy: -1555.596 where: short stacking energy: -660.994 Base-Backbone interact. energy: -4.807 local terms energy: -672.707436 where: bonds (distance) C4'-P energy: -137.284 bonds (distance) P-C4' energy: -126.168 flat angles C4'-P-C4' energy: -134.878 flat angles P-C4'-P energy: -95.730 tors. eta vs tors. theta energy: -178.647 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -2115.803848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.803848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.814530 (E_RNA) where: Base-Base interactions energy: -1468.214 where: short stacking energy: -594.219 Base-Backbone interact. energy: -3.205 local terms energy: -646.396130 where: bonds (distance) C4'-P energy: -122.849 bonds (distance) P-C4' energy: -117.337 flat angles C4'-P-C4' energy: -135.487 flat angles P-C4'-P energy: -105.342 tors. eta vs tors. theta energy: -165.380 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -2080.647642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.647642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.155812 (E_RNA) where: Base-Base interactions energy: -1468.287 where: short stacking energy: -619.428 Base-Backbone interact. energy: 4.046 local terms energy: -618.914374 where: bonds (distance) C4'-P energy: -123.847 bonds (distance) P-C4' energy: -122.083 flat angles C4'-P-C4' energy: -140.294 flat angles P-C4'-P energy: -84.938 tors. eta vs tors. theta energy: -147.753 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: 9, replica: 4 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -2006.318317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.318317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.029519 (E_RNA) where: Base-Base interactions energy: -1412.713 where: short stacking energy: -593.885 Base-Backbone interact. energy: -1.531 local terms energy: -594.786209 where: bonds (distance) C4'-P energy: -125.448 bonds (distance) P-C4' energy: -115.235 flat angles C4'-P-C4' energy: -126.436 flat angles P-C4'-P energy: -77.215 tors. eta vs tors. theta energy: -150.452 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1848.879692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.879692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.511375 (E_RNA) where: Base-Base interactions energy: -1293.412 where: short stacking energy: -500.682 Base-Backbone interact. energy: 0.128 local terms energy: -561.227274 where: bonds (distance) C4'-P energy: -129.556 bonds (distance) P-C4' energy: -115.859 flat angles C4'-P-C4' energy: -128.951 flat angles P-C4'-P energy: -64.001 tors. eta vs tors. theta energy: -122.860 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2718.421944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.421944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.381811 (E_RNA) where: Base-Base interactions energy: -1896.072 where: short stacking energy: -768.205 Base-Backbone interact. energy: -5.330 local terms energy: -820.979968 where: bonds (distance) C4'-P energy: -150.853 bonds (distance) P-C4' energy: -152.949 flat angles C4'-P-C4' energy: -178.769 flat angles P-C4'-P energy: -110.662 tors. eta vs tors. theta energy: -227.748 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: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2608.664563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.664563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.570986 (E_RNA) where: Base-Base interactions energy: -1810.754 where: short stacking energy: -760.226 Base-Backbone interact. energy: -3.336 local terms energy: -796.480698 where: bonds (distance) C4'-P energy: -139.723 bonds (distance) P-C4' energy: -156.547 flat angles C4'-P-C4' energy: -170.867 flat angles P-C4'-P energy: -117.635 tors. eta vs tors. theta energy: -211.709 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2556.817132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.817132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.222015 (E_RNA) where: Base-Base interactions energy: -1749.407 where: short stacking energy: -749.625 Base-Backbone interact. energy: -4.111 local terms energy: -805.704194 where: bonds (distance) C4'-P energy: -143.743 bonds (distance) P-C4' energy: -148.183 flat angles C4'-P-C4' energy: -169.586 flat angles P-C4'-P energy: -114.757 tors. eta vs tors. theta energy: -229.435 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: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -2405.064801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.446161 (E_RNA) where: Base-Base interactions energy: -1666.244 where: short stacking energy: -715.848 Base-Backbone interact. energy: -2.301 local terms energy: -738.901945 where: bonds (distance) C4'-P energy: -131.702 bonds (distance) P-C4' energy: -133.506 flat angles C4'-P-C4' energy: -171.085 flat angles P-C4'-P energy: -97.523 tors. eta vs tors. theta energy: -205.086 Dist. restrs. and SS energy: 2.381 (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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -2287.166546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.166546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.933636 (E_RNA) where: Base-Base interactions energy: -1637.192 where: short stacking energy: -684.247 Base-Backbone interact. energy: 0.033 local terms energy: -652.774799 where: bonds (distance) C4'-P energy: -123.881 bonds (distance) P-C4' energy: -111.844 flat angles C4'-P-C4' energy: -162.125 flat angles P-C4'-P energy: -75.076 tors. eta vs tors. theta energy: -179.849 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -2181.727564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.727564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.726934 (E_RNA) where: Base-Base interactions energy: -1532.297 where: short stacking energy: -621.660 Base-Backbone interact. energy: -0.541 local terms energy: -651.888331 where: bonds (distance) C4'-P energy: -120.900 bonds (distance) P-C4' energy: -123.064 flat angles C4'-P-C4' energy: -155.073 flat angles P-C4'-P energy: -82.144 tors. eta vs tors. theta energy: -170.707 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: 7 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -2148.688201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.688201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.898758 (E_RNA) where: Base-Base interactions energy: -1504.939 where: short stacking energy: -608.434 Base-Backbone interact. energy: -6.042 local terms energy: -640.918171 where: bonds (distance) C4'-P energy: -119.871 bonds (distance) P-C4' energy: -107.568 flat angles C4'-P-C4' energy: -150.324 flat angles P-C4'-P energy: -92.600 tors. eta vs tors. theta energy: -170.555 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -2031.781599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.781599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.613260 (E_RNA) where: Base-Base interactions energy: -1440.355 where: short stacking energy: -581.440 Base-Backbone interact. energy: -2.347 local terms energy: -591.911757 where: bonds (distance) C4'-P energy: -128.094 bonds (distance) P-C4' energy: -104.010 flat angles C4'-P-C4' energy: -135.989 flat angles P-C4'-P energy: -76.993 tors. eta vs tors. theta energy: -146.826 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1967.453194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.453194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.857727 (E_RNA) where: Base-Base interactions energy: -1408.255 where: short stacking energy: -576.021 Base-Backbone interact. energy: -0.139 local terms energy: -561.463442 where: bonds (distance) C4'-P energy: -96.163 bonds (distance) P-C4' energy: -108.549 flat angles C4'-P-C4' energy: -124.762 flat angles P-C4'-P energy: -82.993 tors. eta vs tors. theta energy: -148.996 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: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1848.284558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.284558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.269366 (E_RNA) where: Base-Base interactions energy: -1275.599 where: short stacking energy: -521.548 Base-Backbone interact. energy: -2.730 local terms energy: -575.940770 where: bonds (distance) C4'-P energy: -121.531 bonds (distance) P-C4' energy: -117.838 flat angles C4'-P-C4' energy: -117.242 flat angles P-C4'-P energy: -73.996 tors. eta vs tors. theta energy: -145.334 Dist. restrs. and SS energy: 5.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2743.391459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.391459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2748.485607 (E_RNA) where: Base-Base interactions energy: -1936.175 where: short stacking energy: -819.574 Base-Backbone interact. energy: -5.632 local terms energy: -806.678200 where: bonds (distance) C4'-P energy: -144.639 bonds (distance) P-C4' energy: -142.690 flat angles C4'-P-C4' energy: -164.820 flat angles P-C4'-P energy: -120.113 tors. eta vs tors. theta energy: -234.416 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2582.535339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.535339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.239123 (E_RNA) where: Base-Base interactions energy: -1796.134 where: short stacking energy: -763.059 Base-Backbone interact. energy: 2.906 local terms energy: -791.011611 where: bonds (distance) C4'-P energy: -165.895 bonds (distance) P-C4' energy: -140.757 flat angles C4'-P-C4' energy: -167.668 flat angles P-C4'-P energy: -99.645 tors. eta vs tors. theta energy: -217.047 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2548.191326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.191326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.400719 (E_RNA) where: Base-Base interactions energy: -1772.766 where: short stacking energy: -758.181 Base-Backbone interact. energy: -0.696 local terms energy: -776.938831 where: bonds (distance) C4'-P energy: -130.570 bonds (distance) P-C4' energy: -131.722 flat angles C4'-P-C4' energy: -170.964 flat angles P-C4'-P energy: -120.864 tors. eta vs tors. theta energy: -222.820 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -2381.189413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2381.189413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2384.733160 (E_RNA) where: Base-Base interactions energy: -1669.306 where: short stacking energy: -710.070 Base-Backbone interact. energy: -1.365 local terms energy: -714.062321 where: bonds (distance) C4'-P energy: -129.195 bonds (distance) P-C4' energy: -138.720 flat angles C4'-P-C4' energy: -144.772 flat angles P-C4'-P energy: -109.274 tors. eta vs tors. theta energy: -192.101 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: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -2298.293710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.293710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.549200 (E_RNA) where: Base-Base interactions energy: -1599.043 where: short stacking energy: -666.428 Base-Backbone interact. energy: -2.212 local terms energy: -699.293920 where: bonds (distance) C4'-P energy: -120.641 bonds (distance) P-C4' energy: -135.459 flat angles C4'-P-C4' energy: -153.049 flat angles P-C4'-P energy: -97.776 tors. eta vs tors. theta energy: -192.369 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: 6, replica: 9 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -2218.509893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.509893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.156071 (E_RNA) where: Base-Base interactions energy: -1522.854 where: short stacking energy: -645.543 Base-Backbone interact. energy: 4.928 local terms energy: -702.230411 where: bonds (distance) C4'-P energy: -140.767 bonds (distance) P-C4' energy: -132.870 flat angles C4'-P-C4' energy: -156.331 flat angles P-C4'-P energy: -92.544 tors. eta vs tors. theta energy: -179.719 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -2118.116680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.116680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.334791 (E_RNA) where: Base-Base interactions energy: -1476.933 where: short stacking energy: -588.982 Base-Backbone interact. energy: -4.893 local terms energy: -640.509144 where: bonds (distance) C4'-P energy: -111.494 bonds (distance) P-C4' energy: -127.174 flat angles C4'-P-C4' energy: -142.217 flat angles P-C4'-P energy: -92.180 tors. eta vs tors. theta energy: -167.445 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -1997.093242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.093242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.763059 (E_RNA) where: Base-Base interactions energy: -1417.963 where: short stacking energy: -572.454 Base-Backbone interact. energy: -1.371 local terms energy: -579.429868 where: bonds (distance) C4'-P energy: -101.734 bonds (distance) P-C4' energy: -115.139 flat angles C4'-P-C4' energy: -143.237 flat angles P-C4'-P energy: -82.282 tors. eta vs tors. theta energy: -137.037 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: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1922.410144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.410144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.496911 (E_RNA) where: Base-Base interactions energy: -1338.932 where: short stacking energy: -554.378 Base-Backbone interact. energy: -0.714 local terms energy: -593.850783 where: bonds (distance) C4'-P energy: -112.591 bonds (distance) P-C4' energy: -105.991 flat angles C4'-P-C4' energy: -132.824 flat angles P-C4'-P energy: -82.006 tors. eta vs tors. theta energy: -160.439 Dist. restrs. and SS energy: 11.087 (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: 4 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1849.919467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.919467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.323367 (E_RNA) where: Base-Base interactions energy: -1302.024 where: short stacking energy: -525.707 Base-Backbone interact. energy: 0.711 local terms energy: -552.010506 where: bonds (distance) C4'-P energy: -118.769 bonds (distance) P-C4' energy: -133.580 flat angles C4'-P-C4' energy: -119.530 flat angles P-C4'-P energy: -57.596 tors. eta vs tors. theta energy: -122.536 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: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2724.216173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.216173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.287934 (E_RNA) where: Base-Base interactions energy: -1929.979 where: short stacking energy: -781.796 Base-Backbone interact. energy: -5.794 local terms energy: -793.515257 where: bonds (distance) C4'-P energy: -136.001 bonds (distance) P-C4' energy: -145.185 flat angles C4'-P-C4' energy: -172.282 flat angles P-C4'-P energy: -119.340 tors. eta vs tors. theta energy: -220.707 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2608.306403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.306403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.013648 (E_RNA) where: Base-Base interactions energy: -1819.101 where: short stacking energy: -766.098 Base-Backbone interact. energy: 1.233 local terms energy: -793.145075 where: bonds (distance) C4'-P energy: -140.517 bonds (distance) P-C4' energy: -136.165 flat angles C4'-P-C4' energy: -181.033 flat angles P-C4'-P energy: -115.911 tors. eta vs tors. theta energy: -219.519 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2534.122634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.122634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.690847 (E_RNA) where: Base-Base interactions energy: -1747.570 where: short stacking energy: -718.261 Base-Backbone interact. energy: -3.698 local terms energy: -785.423539 where: bonds (distance) C4'-P energy: -144.465 bonds (distance) P-C4' energy: -151.713 flat angles C4'-P-C4' energy: -166.267 flat angles P-C4'-P energy: -105.713 tors. eta vs tors. theta energy: -217.266 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -2397.279315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.279315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.107531 (E_RNA) where: Base-Base interactions energy: -1672.605 where: short stacking energy: -707.959 Base-Backbone interact. energy: -2.664 local terms energy: -723.837878 where: bonds (distance) C4'-P energy: -126.132 bonds (distance) P-C4' energy: -143.381 flat angles C4'-P-C4' energy: -146.858 flat angles P-C4'-P energy: -106.196 tors. eta vs tors. theta energy: -201.271 Dist. restrs. and SS energy: 1.828 (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: 5 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -2276.854620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.854620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.430882 (E_RNA) where: Base-Base interactions energy: -1567.849 where: short stacking energy: -639.426 Base-Backbone interact. energy: -3.963 local terms energy: -707.619211 where: bonds (distance) C4'-P energy: -144.486 bonds (distance) P-C4' energy: -132.249 flat angles C4'-P-C4' energy: -143.623 flat angles P-C4'-P energy: -111.819 tors. eta vs tors. theta energy: -175.442 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -2229.948620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.948620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.559228 (E_RNA) where: Base-Base interactions energy: -1556.872 where: short stacking energy: -633.105 Base-Backbone interact. energy: -2.717 local terms energy: -671.969958 where: bonds (distance) C4'-P energy: -121.886 bonds (distance) P-C4' energy: -133.770 flat angles C4'-P-C4' energy: -157.074 flat angles P-C4'-P energy: -83.771 tors. eta vs tors. theta energy: -175.469 Dist. restrs. and SS energy: 1.611 (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: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -2108.507311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.507311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.637506 (E_RNA) where: Base-Base interactions energy: -1433.261 where: short stacking energy: -597.573 Base-Backbone interact. energy: -2.865 local terms energy: -675.511185 where: bonds (distance) C4'-P energy: -121.917 bonds (distance) P-C4' energy: -144.957 flat angles C4'-P-C4' energy: -146.814 flat angles P-C4'-P energy: -87.860 tors. eta vs tors. theta energy: -173.962 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: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -2027.283299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.283299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.445543 (E_RNA) where: Base-Base interactions energy: -1405.095 where: short stacking energy: -569.137 Base-Backbone interact. energy: -3.513 local terms energy: -620.837313 where: bonds (distance) C4'-P energy: -119.153 bonds (distance) P-C4' energy: -139.169 flat angles C4'-P-C4' energy: -134.457 flat angles P-C4'-P energy: -81.200 tors. eta vs tors. theta energy: -146.859 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: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1937.255313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.255313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.069919 (E_RNA) where: Base-Base interactions energy: -1362.828 where: short stacking energy: -553.585 Base-Backbone interact. energy: 0.459 local terms energy: -584.701702 where: bonds (distance) C4'-P energy: -120.250 bonds (distance) P-C4' energy: -124.883 flat angles C4'-P-C4' energy: -129.031 flat angles P-C4'-P energy: -76.851 tors. eta vs tors. theta energy: -133.687 Dist. restrs. and SS energy: 9.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1840.672593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.672593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.976364 (E_RNA) where: Base-Base interactions energy: -1311.632 where: short stacking energy: -537.003 Base-Backbone interact. energy: 3.280 local terms energy: -536.624472 where: bonds (distance) C4'-P energy: -119.614 bonds (distance) P-C4' energy: -107.522 flat angles C4'-P-C4' energy: -122.758 flat angles P-C4'-P energy: -66.009 tors. eta vs tors. theta energy: -120.721 Dist. restrs. and SS energy: 4.304 (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: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2684.393707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.393707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.534168 (E_RNA) where: Base-Base interactions energy: -1869.026 where: short stacking energy: -794.111 Base-Backbone interact. energy: 0.899 local terms energy: -817.406996 where: bonds (distance) C4'-P energy: -151.059 bonds (distance) P-C4' energy: -154.681 flat angles C4'-P-C4' energy: -161.629 flat angles P-C4'-P energy: -116.233 tors. eta vs tors. theta energy: -233.805 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2666.117814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.117814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.002359 (E_RNA) where: Base-Base interactions energy: -1900.300 where: short stacking energy: -790.103 Base-Backbone interact. energy: -4.719 local terms energy: -765.983255 where: bonds (distance) C4'-P energy: -123.441 bonds (distance) P-C4' energy: -149.918 flat angles C4'-P-C4' energy: -159.784 flat angles P-C4'-P energy: -109.897 tors. eta vs tors. theta energy: -222.942 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2516.665735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.665735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.984517 (E_RNA) where: Base-Base interactions energy: -1729.705 where: short stacking energy: -733.320 Base-Backbone interact. energy: 3.973 local terms energy: -793.252011 where: bonds (distance) C4'-P energy: -149.399 bonds (distance) P-C4' energy: -147.380 flat angles C4'-P-C4' energy: -159.413 flat angles P-C4'-P energy: -113.898 tors. eta vs tors. theta energy: -223.161 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: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -2410.242546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.242546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.245528 (E_RNA) where: Base-Base interactions energy: -1706.439 where: short stacking energy: -717.823 Base-Backbone interact. energy: -3.113 local terms energy: -703.694094 where: bonds (distance) C4'-P energy: -131.915 bonds (distance) P-C4' energy: -125.821 flat angles C4'-P-C4' energy: -166.069 flat angles P-C4'-P energy: -92.641 tors. eta vs tors. theta energy: -187.248 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: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -2289.621375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.621375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.098325 (E_RNA) where: Base-Base interactions energy: -1604.728 where: short stacking energy: -647.108 Base-Backbone interact. energy: -3.606 local terms energy: -684.763848 where: bonds (distance) C4'-P energy: -120.052 bonds (distance) P-C4' energy: -134.158 flat angles C4'-P-C4' energy: -156.025 flat angles P-C4'-P energy: -101.241 tors. eta vs tors. theta energy: -173.288 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: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -2181.621934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.621934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.839092 (E_RNA) where: Base-Base interactions energy: -1505.947 where: short stacking energy: -634.869 Base-Backbone interact. energy: 6.563 local terms energy: -684.455058 where: bonds (distance) C4'-P energy: -118.618 bonds (distance) P-C4' energy: -131.960 flat angles C4'-P-C4' energy: -148.503 flat angles P-C4'-P energy: -95.451 tors. eta vs tors. theta energy: -189.923 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: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -2182.027406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.027406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.579985 (E_RNA) where: Base-Base interactions energy: -1503.160 where: short stacking energy: -642.122 Base-Backbone interact. energy: -0.368 local terms energy: -681.051658 where: bonds (distance) C4'-P energy: -137.867 bonds (distance) P-C4' energy: -128.857 flat angles C4'-P-C4' energy: -148.592 flat angles P-C4'-P energy: -88.892 tors. eta vs tors. theta energy: -176.844 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: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -2062.961596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.961596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.389123 (E_RNA) where: Base-Base interactions energy: -1429.038 where: short stacking energy: -591.943 Base-Backbone interact. energy: -2.125 local terms energy: -634.226856 where: bonds (distance) C4'-P energy: -103.302 bonds (distance) P-C4' energy: -118.916 flat angles C4'-P-C4' energy: -157.189 flat angles P-C4'-P energy: -98.504 tors. eta vs tors. theta energy: -156.315 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1970.371519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.371519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.737370 (E_RNA) where: Base-Base interactions energy: -1375.654 where: short stacking energy: -568.498 Base-Backbone interact. energy: -2.096 local terms energy: -596.986854 where: bonds (distance) C4'-P energy: -111.007 bonds (distance) P-C4' energy: -119.847 flat angles C4'-P-C4' energy: -130.502 flat angles P-C4'-P energy: -91.172 tors. eta vs tors. theta energy: -144.458 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1865.140335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.140335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.701348 (E_RNA) where: Base-Base interactions energy: -1284.775 where: short stacking energy: -516.952 Base-Backbone interact. energy: -3.686 local terms energy: -582.240951 where: bonds (distance) C4'-P energy: -97.230 bonds (distance) P-C4' energy: -140.798 flat angles C4'-P-C4' energy: -121.212 flat angles P-C4'-P energy: -86.332 tors. eta vs tors. theta energy: -136.669 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2691.224683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.224683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.390554 (E_RNA) where: Base-Base interactions energy: -1869.626 where: short stacking energy: -787.143 Base-Backbone interact. energy: -4.092 local terms energy: -819.673055 where: bonds (distance) C4'-P energy: -142.598 bonds (distance) P-C4' energy: -151.319 flat angles C4'-P-C4' energy: -181.916 flat angles P-C4'-P energy: -115.908 tors. eta vs tors. theta energy: -227.932 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: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2680.610139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.610139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.635159 (E_RNA) where: Base-Base interactions energy: -1875.715 where: short stacking energy: -762.686 Base-Backbone interact. energy: -5.396 local terms energy: -803.523967 where: bonds (distance) C4'-P energy: -142.512 bonds (distance) P-C4' energy: -141.531 flat angles C4'-P-C4' energy: -166.158 flat angles P-C4'-P energy: -115.629 tors. eta vs tors. theta energy: -237.694 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2498.183494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.183494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.740137 (E_RNA) where: Base-Base interactions energy: -1747.095 where: short stacking energy: -732.151 Base-Backbone interact. energy: -0.821 local terms energy: -751.823816 where: bonds (distance) C4'-P energy: -135.996 bonds (distance) P-C4' energy: -142.856 flat angles C4'-P-C4' energy: -153.798 flat angles P-C4'-P energy: -109.931 tors. eta vs tors. theta energy: -209.242 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -2365.655825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.655825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.698859 (E_RNA) where: Base-Base interactions energy: -1650.719 where: short stacking energy: -688.093 Base-Backbone interact. energy: 0.758 local terms energy: -717.737770 where: bonds (distance) C4'-P energy: -125.373 bonds (distance) P-C4' energy: -145.793 flat angles C4'-P-C4' energy: -152.916 flat angles P-C4'-P energy: -103.866 tors. eta vs tors. theta energy: -189.790 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -2337.561043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.561043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2340.287061 (E_RNA) where: Base-Base interactions energy: -1619.550 where: short stacking energy: -652.819 Base-Backbone interact. energy: -4.394 local terms energy: -716.343220 where: bonds (distance) C4'-P energy: -133.517 bonds (distance) P-C4' energy: -136.006 flat angles C4'-P-C4' energy: -149.680 flat angles P-C4'-P energy: -100.439 tors. eta vs tors. theta energy: -196.702 Dist. restrs. and SS energy: 2.726 (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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -2154.487559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.487559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.944674 (E_RNA) where: Base-Base interactions energy: -1473.988 where: short stacking energy: -617.241 Base-Backbone interact. energy: -1.388 local terms energy: -682.568326 where: bonds (distance) C4'-P energy: -130.579 bonds (distance) P-C4' energy: -138.562 flat angles C4'-P-C4' energy: -151.789 flat angles P-C4'-P energy: -88.611 tors. eta vs tors. theta energy: -173.027 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -2091.858494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.858494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.075525 (E_RNA) where: Base-Base interactions energy: -1437.073 where: short stacking energy: -580.428 Base-Backbone interact. energy: -1.631 local terms energy: -656.371668 where: bonds (distance) C4'-P energy: -109.753 bonds (distance) P-C4' energy: -131.995 flat angles C4'-P-C4' energy: -145.078 flat angles P-C4'-P energy: -97.791 tors. eta vs tors. theta energy: -171.755 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -2080.398733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.398733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.249476 (E_RNA) where: Base-Base interactions energy: -1445.477 where: short stacking energy: -624.686 Base-Backbone interact. energy: -5.748 local terms energy: -633.023993 where: bonds (distance) C4'-P energy: -124.688 bonds (distance) P-C4' energy: -118.699 flat angles C4'-P-C4' energy: -143.782 flat angles P-C4'-P energy: -81.353 tors. eta vs tors. theta energy: -164.502 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -1938.783798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.783798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.974378 (E_RNA) where: Base-Base interactions energy: -1342.648 where: short stacking energy: -540.564 Base-Backbone interact. energy: -3.176 local terms energy: -597.150503 where: bonds (distance) C4'-P energy: -116.337 bonds (distance) P-C4' energy: -131.313 flat angles C4'-P-C4' energy: -136.830 flat angles P-C4'-P energy: -74.550 tors. eta vs tors. theta energy: -138.120 Dist. restrs. and SS energy: 4.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1847.838556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.838556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.876576 (E_RNA) where: Base-Base interactions energy: -1278.848 where: short stacking energy: -518.433 Base-Backbone interact. energy: -1.305 local terms energy: -576.723615 where: bonds (distance) C4'-P energy: -128.719 bonds (distance) P-C4' energy: -109.053 flat angles C4'-P-C4' energy: -130.417 flat angles P-C4'-P energy: -78.897 tors. eta vs tors. theta energy: -129.637 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: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2736.238948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.238948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2743.930754 (E_RNA) where: Base-Base interactions energy: -1952.210 where: short stacking energy: -808.173 Base-Backbone interact. energy: -1.582 local terms energy: -790.139385 where: bonds (distance) C4'-P energy: -138.854 bonds (distance) P-C4' energy: -138.328 flat angles C4'-P-C4' energy: -172.636 flat angles P-C4'-P energy: -110.531 tors. eta vs tors. theta energy: -229.790 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2634.358504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.358504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.596167 (E_RNA) where: Base-Base interactions energy: -1809.355 where: short stacking energy: -779.406 Base-Backbone interact. energy: -4.891 local terms energy: -823.350204 where: bonds (distance) C4'-P energy: -145.978 bonds (distance) P-C4' energy: -152.674 flat angles C4'-P-C4' energy: -169.433 flat angles P-C4'-P energy: -124.298 tors. eta vs tors. theta energy: -230.968 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2514.964702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.964702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.887628 (E_RNA) where: Base-Base interactions energy: -1770.524 where: short stacking energy: -745.708 Base-Backbone interact. energy: -1.717 local terms energy: -745.646528 where: bonds (distance) C4'-P energy: -121.743 bonds (distance) P-C4' energy: -148.790 flat angles C4'-P-C4' energy: -165.576 flat angles P-C4'-P energy: -95.880 tors. eta vs tors. theta energy: -213.657 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: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2372.008513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.008513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.109041 (E_RNA) where: Base-Base interactions energy: -1646.159 where: short stacking energy: -697.232 Base-Backbone interact. energy: -1.169 local terms energy: -726.780872 where: bonds (distance) C4'-P energy: -138.995 bonds (distance) P-C4' energy: -134.322 flat angles C4'-P-C4' energy: -149.680 flat angles P-C4'-P energy: -99.934 tors. eta vs tors. theta energy: -203.849 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -2317.160542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.160542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.702102 (E_RNA) where: Base-Base interactions energy: -1602.964 where: short stacking energy: -680.537 Base-Backbone interact. energy: -6.611 local terms energy: -710.126831 where: bonds (distance) C4'-P energy: -136.826 bonds (distance) P-C4' energy: -128.331 flat angles C4'-P-C4' energy: -145.032 flat angles P-C4'-P energy: -105.397 tors. eta vs tors. theta energy: -194.540 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -2174.533750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.533750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.392484 (E_RNA) where: Base-Base interactions energy: -1507.535 where: short stacking energy: -642.466 Base-Backbone interact. energy: -1.687 local terms energy: -668.170878 where: bonds (distance) C4'-P energy: -129.640 bonds (distance) P-C4' energy: -122.260 flat angles C4'-P-C4' energy: -143.306 flat angles P-C4'-P energy: -91.135 tors. eta vs tors. theta energy: -181.830 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -2169.815347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.815347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.109643 (E_RNA) where: Base-Base interactions energy: -1509.605 where: short stacking energy: -619.021 Base-Backbone interact. energy: -1.389 local terms energy: -663.114839 where: bonds (distance) C4'-P energy: -128.162 bonds (distance) P-C4' energy: -121.497 flat angles C4'-P-C4' energy: -134.259 flat angles P-C4'-P energy: -101.096 tors. eta vs tors. theta energy: -178.101 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -2077.338712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.338712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.217415 (E_RNA) where: Base-Base interactions energy: -1451.496 where: short stacking energy: -590.515 Base-Backbone interact. energy: -0.498 local terms energy: -629.223818 where: bonds (distance) C4'-P energy: -109.501 bonds (distance) P-C4' energy: -123.577 flat angles C4'-P-C4' energy: -135.935 flat angles P-C4'-P energy: -99.718 tors. eta vs tors. theta energy: -160.493 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: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1899.022354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.022354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.875123 (E_RNA) where: Base-Base interactions energy: -1295.837 where: short stacking energy: -538.647 Base-Backbone interact. energy: -5.797 local terms energy: -606.240670 where: bonds (distance) C4'-P energy: -125.165 bonds (distance) P-C4' energy: -130.070 flat angles C4'-P-C4' energy: -136.703 flat angles P-C4'-P energy: -84.577 tors. eta vs tors. theta energy: -129.726 Dist. restrs. and SS energy: 8.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1900.903011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.903011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.514065 (E_RNA) where: Base-Base interactions energy: -1358.016 where: short stacking energy: -557.081 Base-Backbone interact. energy: 1.199 local terms energy: -546.697239 where: bonds (distance) C4'-P energy: -96.868 bonds (distance) P-C4' energy: -100.392 flat angles C4'-P-C4' energy: -134.069 flat angles P-C4'-P energy: -67.905 tors. eta vs tors. theta energy: -147.463 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: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2708.049702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.049702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.622759 (E_RNA) where: Base-Base interactions energy: -1879.916 where: short stacking energy: -771.758 Base-Backbone interact. energy: -4.143 local terms energy: -827.563436 where: bonds (distance) C4'-P energy: -157.933 bonds (distance) P-C4' energy: -154.983 flat angles C4'-P-C4' energy: -166.437 flat angles P-C4'-P energy: -118.682 tors. eta vs tors. theta energy: -229.529 Dist. restrs. and SS energy: 3.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2612.837108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.837108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.155489 (E_RNA) where: Base-Base interactions energy: -1811.599 where: short stacking energy: -758.378 Base-Backbone interact. energy: -3.167 local terms energy: -800.389677 where: bonds (distance) C4'-P energy: -140.187 bonds (distance) P-C4' energy: -158.242 flat angles C4'-P-C4' energy: -162.506 flat angles P-C4'-P energy: -114.876 tors. eta vs tors. theta energy: -224.578 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2533.696581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.696581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.574505 (E_RNA) where: Base-Base interactions energy: -1767.645 where: short stacking energy: -746.548 Base-Backbone interact. energy: 0.091 local terms energy: -769.020872 where: bonds (distance) C4'-P energy: -138.496 bonds (distance) P-C4' energy: -147.403 flat angles C4'-P-C4' energy: -166.550 flat angles P-C4'-P energy: -105.616 tors. eta vs tors. theta energy: -210.957 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2389.577552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.577552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.894690 (E_RNA) where: Base-Base interactions energy: -1678.035 where: short stacking energy: -702.850 Base-Backbone interact. energy: 1.470 local terms energy: -715.329788 where: bonds (distance) C4'-P energy: -133.647 bonds (distance) P-C4' energy: -130.708 flat angles C4'-P-C4' energy: -158.639 flat angles P-C4'-P energy: -96.696 tors. eta vs tors. theta energy: -195.639 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: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -2296.347726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.347726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.834870 (E_RNA) where: Base-Base interactions energy: -1610.435 where: short stacking energy: -676.538 Base-Backbone interact. energy: -1.029 local terms energy: -686.370297 where: bonds (distance) C4'-P energy: -122.973 bonds (distance) P-C4' energy: -127.264 flat angles C4'-P-C4' energy: -148.630 flat angles P-C4'-P energy: -99.531 tors. eta vs tors. theta energy: -187.972 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -2256.606581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.606581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.933618 (E_RNA) where: Base-Base interactions energy: -1559.418 where: short stacking energy: -645.523 Base-Backbone interact. energy: -2.118 local terms energy: -697.397772 where: bonds (distance) C4'-P energy: -116.744 bonds (distance) P-C4' energy: -133.709 flat angles C4'-P-C4' energy: -154.926 flat angles P-C4'-P energy: -98.441 tors. eta vs tors. theta energy: -193.578 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: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -2149.213942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.213942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.138715 (E_RNA) where: Base-Base interactions energy: -1494.702 where: short stacking energy: -619.089 Base-Backbone interact. energy: -5.143 local terms energy: -652.293375 where: bonds (distance) C4'-P energy: -130.614 bonds (distance) P-C4' energy: -115.078 flat angles C4'-P-C4' energy: -148.722 flat angles P-C4'-P energy: -89.642 tors. eta vs tors. theta energy: -168.237 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: 8, replica: 2 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -2055.380866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.380866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.174977 (E_RNA) where: Base-Base interactions energy: -1442.791 where: short stacking energy: -586.932 Base-Backbone interact. energy: 1.978 local terms energy: -617.362543 where: bonds (distance) C4'-P energy: -126.538 bonds (distance) P-C4' energy: -114.560 flat angles C4'-P-C4' energy: -133.717 flat angles P-C4'-P energy: -84.162 tors. eta vs tors. theta energy: -158.386 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: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1980.065876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.065876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.407536 (E_RNA) where: Base-Base interactions energy: -1390.531 where: short stacking energy: -555.383 Base-Backbone interact. energy: -1.262 local terms energy: -596.615051 where: bonds (distance) C4'-P energy: -81.550 bonds (distance) P-C4' energy: -128.823 flat angles C4'-P-C4' energy: -146.940 flat angles P-C4'-P energy: -95.812 tors. eta vs tors. theta energy: -143.489 Dist. restrs. and SS energy: 8.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1935.240147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.240147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.117493 (E_RNA) where: Base-Base interactions energy: -1346.015 where: short stacking energy: -545.349 Base-Backbone interact. energy: 0.386 local terms energy: -595.487998 where: bonds (distance) C4'-P energy: -130.753 bonds (distance) P-C4' energy: -120.473 flat angles C4'-P-C4' energy: -123.771 flat angles P-C4'-P energy: -90.551 tors. eta vs tors. theta energy: -129.940 Dist. restrs. and SS energy: 5.877 (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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2726.353655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.353655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.720077 (E_RNA) where: Base-Base interactions energy: -1896.718 where: short stacking energy: -786.112 Base-Backbone interact. energy: -3.312 local terms energy: -830.690068 where: bonds (distance) C4'-P energy: -149.920 bonds (distance) P-C4' energy: -164.997 flat angles C4'-P-C4' energy: -165.892 flat angles P-C4'-P energy: -112.912 tors. eta vs tors. theta energy: -236.970 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2608.038592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.038592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.315035 (E_RNA) where: Base-Base interactions energy: -1844.519 where: short stacking energy: -762.666 Base-Backbone interact. energy: -1.769 local terms energy: -764.026854 where: bonds (distance) C4'-P energy: -139.173 bonds (distance) P-C4' energy: -149.014 flat angles C4'-P-C4' energy: -157.519 flat angles P-C4'-P energy: -92.393 tors. eta vs tors. theta energy: -225.928 Dist. restrs. and SS energy: 2.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2551.400308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.400308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.156869 (E_RNA) where: Base-Base interactions energy: -1781.985 where: short stacking energy: -773.050 Base-Backbone interact. energy: 0.177 local terms energy: -772.348732 where: bonds (distance) C4'-P energy: -135.084 bonds (distance) P-C4' energy: -136.655 flat angles C4'-P-C4' energy: -170.794 flat angles P-C4'-P energy: -110.810 tors. eta vs tors. theta energy: -219.006 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2408.755846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.755846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.565722 (E_RNA) where: Base-Base interactions energy: -1686.956 where: short stacking energy: -703.116 Base-Backbone interact. energy: 0.215 local terms energy: -723.825141 where: bonds (distance) C4'-P energy: -127.876 bonds (distance) P-C4' energy: -129.835 flat angles C4'-P-C4' energy: -162.723 flat angles P-C4'-P energy: -108.225 tors. eta vs tors. theta energy: -195.166 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -2304.498364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.498364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.296138 (E_RNA) where: Base-Base interactions energy: -1607.043 where: short stacking energy: -674.369 Base-Backbone interact. energy: 1.718 local terms energy: -701.971221 where: bonds (distance) C4'-P energy: -131.507 bonds (distance) P-C4' energy: -121.022 flat angles C4'-P-C4' energy: -157.972 flat angles P-C4'-P energy: -100.880 tors. eta vs tors. theta energy: -190.590 Dist. restrs. and SS energy: 2.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -2224.829823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.829823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.020622 (E_RNA) where: Base-Base interactions energy: -1541.273 where: short stacking energy: -638.061 Base-Backbone interact. energy: -2.806 local terms energy: -682.941732 where: bonds (distance) C4'-P energy: -132.689 bonds (distance) P-C4' energy: -125.674 flat angles C4'-P-C4' energy: -148.347 flat angles P-C4'-P energy: -93.669 tors. eta vs tors. theta energy: -182.563 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: 7, replica: 7 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -2141.028627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.028627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.732131 (E_RNA) where: Base-Base interactions energy: -1491.929 where: short stacking energy: -598.409 Base-Backbone interact. energy: 6.825 local terms energy: -659.628576 where: bonds (distance) C4'-P energy: -106.058 bonds (distance) P-C4' energy: -125.302 flat angles C4'-P-C4' energy: -147.548 flat angles P-C4'-P energy: -95.158 tors. eta vs tors. theta energy: -185.562 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: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -2011.829216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.829216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.737252 (E_RNA) where: Base-Base interactions energy: -1385.473 where: short stacking energy: -579.938 Base-Backbone interact. energy: -1.749 local terms energy: -636.515044 where: bonds (distance) C4'-P energy: -124.221 bonds (distance) P-C4' energy: -106.176 flat angles C4'-P-C4' energy: -145.495 flat angles P-C4'-P energy: -113.486 tors. eta vs tors. theta energy: -147.137 Dist. restrs. and SS energy: 11.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1970.151483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.151483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.062147 (E_RNA) where: Base-Base interactions energy: -1379.103 where: short stacking energy: -586.195 Base-Backbone interact. energy: 2.076 local terms energy: -598.035207 where: bonds (distance) C4'-P energy: -123.847 bonds (distance) P-C4' energy: -105.624 flat angles C4'-P-C4' energy: -131.322 flat angles P-C4'-P energy: -85.508 tors. eta vs tors. theta energy: -151.734 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1893.817920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.817920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.977322 (E_RNA) where: Base-Base interactions energy: -1312.627 where: short stacking energy: -533.706 Base-Backbone interact. energy: -2.942 local terms energy: -584.408112 where: bonds (distance) C4'-P energy: -117.922 bonds (distance) P-C4' energy: -125.185 flat angles C4'-P-C4' energy: -133.371 flat angles P-C4'-P energy: -70.181 tors. eta vs tors. theta energy: -137.749 Dist. restrs. and SS energy: 6.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2734.485947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.485947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.502933 (E_RNA) where: Base-Base interactions energy: -1898.965 where: short stacking energy: -774.120 Base-Backbone interact. energy: -5.344 local terms energy: -834.193939 where: bonds (distance) C4'-P energy: -167.449 bonds (distance) P-C4' energy: -158.354 flat angles C4'-P-C4' energy: -165.094 flat angles P-C4'-P energy: -118.608 tors. eta vs tors. theta energy: -224.690 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: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2607.245617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.245617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.459157 (E_RNA) where: Base-Base interactions energy: -1790.457 where: short stacking energy: -785.312 Base-Backbone interact. energy: -4.433 local terms energy: -814.569691 where: bonds (distance) C4'-P energy: -136.525 bonds (distance) P-C4' energy: -155.021 flat angles C4'-P-C4' energy: -175.396 flat angles P-C4'-P energy: -110.581 tors. eta vs tors. theta energy: -237.046 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2528.295947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.295947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.245104 (E_RNA) where: Base-Base interactions energy: -1763.361 where: short stacking energy: -739.658 Base-Backbone interact. energy: -3.634 local terms energy: -763.249913 where: bonds (distance) C4'-P energy: -140.073 bonds (distance) P-C4' energy: -148.207 flat angles C4'-P-C4' energy: -171.655 flat angles P-C4'-P energy: -93.138 tors. eta vs tors. theta energy: -210.178 Dist. restrs. and SS energy: 1.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2420.156260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.156260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.011921 (E_RNA) where: Base-Base interactions energy: -1684.260 where: short stacking energy: -707.245 Base-Backbone interact. energy: -1.857 local terms energy: -736.894571 where: bonds (distance) C4'-P energy: -127.663 bonds (distance) P-C4' energy: -149.896 flat angles C4'-P-C4' energy: -153.858 flat angles P-C4'-P energy: -108.706 tors. eta vs tors. theta energy: -196.771 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -2299.187068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.187068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.855679 (E_RNA) where: Base-Base interactions energy: -1587.685 where: short stacking energy: -645.682 Base-Backbone interact. energy: -0.323 local terms energy: -714.847226 where: bonds (distance) C4'-P energy: -146.760 bonds (distance) P-C4' energy: -133.115 flat angles C4'-P-C4' energy: -151.348 flat angles P-C4'-P energy: -108.151 tors. eta vs tors. theta energy: -175.473 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: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -2239.395521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.395521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.831523 (E_RNA) where: Base-Base interactions energy: -1551.047 where: short stacking energy: -654.418 Base-Backbone interact. energy: -3.795 local terms energy: -687.989461 where: bonds (distance) C4'-P energy: -130.148 bonds (distance) P-C4' energy: -115.785 flat angles C4'-P-C4' energy: -154.107 flat angles P-C4'-P energy: -104.393 tors. eta vs tors. theta energy: -183.556 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -2114.111115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.111115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.576533 (E_RNA) where: Base-Base interactions energy: -1477.145 where: short stacking energy: -598.482 Base-Backbone interact. energy: -0.323 local terms energy: -641.108676 where: bonds (distance) C4'-P energy: -121.263 bonds (distance) P-C4' energy: -131.966 flat angles C4'-P-C4' energy: -135.706 flat angles P-C4'-P energy: -87.305 tors. eta vs tors. theta energy: -164.868 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: 8, replica: 4 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1983.713554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.713554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.317204 (E_RNA) where: Base-Base interactions energy: -1393.777 where: short stacking energy: -589.069 Base-Backbone interact. energy: 2.404 local terms energy: -594.943824 where: bonds (distance) C4'-P energy: -118.263 bonds (distance) P-C4' energy: -111.617 flat angles C4'-P-C4' energy: -143.130 flat angles P-C4'-P energy: -80.501 tors. eta vs tors. theta energy: -141.432 Dist. restrs. and SS energy: 2.604 (S_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: 183 Temperature: 1.300000 Total energy: -1981.637434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.637434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.802689 (E_RNA) where: Base-Base interactions energy: -1377.864 where: short stacking energy: -543.999 Base-Backbone interact. energy: -2.346 local terms energy: -604.593162 where: bonds (distance) C4'-P energy: -129.664 bonds (distance) P-C4' energy: -110.882 flat angles C4'-P-C4' energy: -128.707 flat angles P-C4'-P energy: -81.483 tors. eta vs tors. theta energy: -153.857 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1823.181247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.181247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.926633 (E_RNA) where: Base-Base interactions energy: -1296.373 where: short stacking energy: -532.103 Base-Backbone interact. energy: -2.135 local terms energy: -532.418499 where: bonds (distance) C4'-P energy: -94.834 bonds (distance) P-C4' energy: -122.168 flat angles C4'-P-C4' energy: -123.702 flat angles P-C4'-P energy: -71.188 tors. eta vs tors. theta energy: -120.526 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2752.209782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.209782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.699297 (E_RNA) where: Base-Base interactions energy: -1946.381 where: short stacking energy: -792.622 Base-Backbone interact. energy: -4.028 local terms energy: -807.290031 where: bonds (distance) C4'-P energy: -147.030 bonds (distance) P-C4' energy: -140.306 flat angles C4'-P-C4' energy: -180.023 flat angles P-C4'-P energy: -117.925 tors. eta vs tors. theta energy: -222.005 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2595.228217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.228217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.625536 (E_RNA) where: Base-Base interactions energy: -1787.350 where: short stacking energy: -772.590 Base-Backbone interact. energy: -5.655 local terms energy: -803.620536 where: bonds (distance) C4'-P energy: -146.072 bonds (distance) P-C4' energy: -141.388 flat angles C4'-P-C4' energy: -164.152 flat angles P-C4'-P energy: -127.861 tors. eta vs tors. theta energy: -224.148 Dist. restrs. and SS energy: 1.397 (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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2555.227377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.227377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.689538 (E_RNA) where: Base-Base interactions energy: -1790.251 where: short stacking energy: -738.249 Base-Backbone interact. energy: -1.515 local terms energy: -765.923194 where: bonds (distance) C4'-P energy: -149.926 bonds (distance) P-C4' energy: -142.380 flat angles C4'-P-C4' energy: -150.407 flat angles P-C4'-P energy: -108.387 tors. eta vs tors. theta energy: -214.823 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -2405.427286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.427286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.828151 (E_RNA) where: Base-Base interactions energy: -1657.680 where: short stacking energy: -687.532 Base-Backbone interact. energy: -2.915 local terms energy: -746.233561 where: bonds (distance) C4'-P energy: -153.911 bonds (distance) P-C4' energy: -131.784 flat angles C4'-P-C4' energy: -155.302 flat angles P-C4'-P energy: -102.117 tors. eta vs tors. theta energy: -203.120 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -2308.280193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.280193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.405023 (E_RNA) where: Base-Base interactions energy: -1604.967 where: short stacking energy: -682.638 Base-Backbone interact. energy: 0.813 local terms energy: -706.250286 where: bonds (distance) C4'-P energy: -131.050 bonds (distance) P-C4' energy: -139.822 flat angles C4'-P-C4' energy: -144.653 flat angles P-C4'-P energy: -94.585 tors. eta vs tors. theta energy: -196.141 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -2225.969126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.969126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.170630 (E_RNA) where: Base-Base interactions energy: -1523.295 where: short stacking energy: -638.720 Base-Backbone interact. energy: -2.311 local terms energy: -702.565396 where: bonds (distance) C4'-P energy: -123.597 bonds (distance) P-C4' energy: -139.887 flat angles C4'-P-C4' energy: -148.292 flat angles P-C4'-P energy: -96.935 tors. eta vs tors. theta energy: -193.854 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: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -2083.748906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.748906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.145400 (E_RNA) where: Base-Base interactions energy: -1428.546 where: short stacking energy: -584.578 Base-Backbone interact. energy: -3.560 local terms energy: -654.039926 where: bonds (distance) C4'-P energy: -140.888 bonds (distance) P-C4' energy: -103.229 flat angles C4'-P-C4' energy: -143.316 flat angles P-C4'-P energy: -95.282 tors. eta vs tors. theta energy: -171.326 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -2099.952367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.952367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.841672 (E_RNA) where: Base-Base interactions energy: -1434.673 where: short stacking energy: -613.191 Base-Backbone interact. energy: -0.423 local terms energy: -668.746643 where: bonds (distance) C4'-P energy: -129.381 bonds (distance) P-C4' energy: -114.921 flat angles C4'-P-C4' energy: -160.145 flat angles P-C4'-P energy: -102.156 tors. eta vs tors. theta energy: -162.144 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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1953.908046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.908046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.259847 (E_RNA) where: Base-Base interactions energy: -1359.696 where: short stacking energy: -542.231 Base-Backbone interact. energy: -0.023 local terms energy: -602.540690 where: bonds (distance) C4'-P energy: -124.357 bonds (distance) P-C4' energy: -127.507 flat angles C4'-P-C4' energy: -132.863 flat angles P-C4'-P energy: -85.761 tors. eta vs tors. theta energy: -132.051 Dist. restrs. and SS energy: 8.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1807.695232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.695232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.073565 (E_RNA) where: Base-Base interactions energy: -1282.073 where: short stacking energy: -503.156 Base-Backbone interact. energy: -3.220 local terms energy: -533.780516 where: bonds (distance) C4'-P energy: -100.962 bonds (distance) P-C4' energy: -125.458 flat angles C4'-P-C4' energy: -111.024 flat angles P-C4'-P energy: -71.652 tors. eta vs tors. theta energy: -124.684 Dist. restrs. and SS energy: 11.378 (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: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2754.679002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.679002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2760.165228 (E_RNA) where: Base-Base interactions energy: -1946.343 where: short stacking energy: -792.005 Base-Backbone interact. energy: -5.644 local terms energy: -808.178746 where: bonds (distance) C4'-P energy: -151.703 bonds (distance) P-C4' energy: -140.645 flat angles C4'-P-C4' energy: -173.209 flat angles P-C4'-P energy: -113.127 tors. eta vs tors. theta energy: -229.495 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2584.263927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.263927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.857452 (E_RNA) where: Base-Base interactions energy: -1793.555 where: short stacking energy: -786.872 Base-Backbone interact. energy: 0.472 local terms energy: -792.773946 where: bonds (distance) C4'-P energy: -136.336 bonds (distance) P-C4' energy: -134.563 flat angles C4'-P-C4' energy: -174.816 flat angles P-C4'-P energy: -121.582 tors. eta vs tors. theta energy: -225.476 Dist. restrs. and SS energy: 1.594 (S_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: 185 Temperature: 1.000000 Total energy: -2538.123569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.123569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.605274 (E_RNA) where: Base-Base interactions energy: -1762.786 where: short stacking energy: -748.986 Base-Backbone interact. energy: -0.333 local terms energy: -776.485435 where: bonds (distance) C4'-P energy: -138.292 bonds (distance) P-C4' energy: -142.082 flat angles C4'-P-C4' energy: -173.803 flat angles P-C4'-P energy: -104.059 tors. eta vs tors. theta energy: -218.250 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2334.306217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.306217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.345256 (E_RNA) where: Base-Base interactions energy: -1589.525 where: short stacking energy: -661.893 Base-Backbone interact. energy: -3.090 local terms energy: -744.730071 where: bonds (distance) C4'-P energy: -143.295 bonds (distance) P-C4' energy: -152.843 flat angles C4'-P-C4' energy: -159.189 flat angles P-C4'-P energy: -102.554 tors. eta vs tors. theta energy: -186.848 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: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -2293.058150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.058150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.308301 (E_RNA) where: Base-Base interactions energy: -1560.343 where: short stacking energy: -670.493 Base-Backbone interact. energy: -3.431 local terms energy: -732.534900 where: bonds (distance) C4'-P energy: -132.392 bonds (distance) P-C4' energy: -131.157 flat angles C4'-P-C4' energy: -153.854 flat angles P-C4'-P energy: -120.585 tors. eta vs tors. theta energy: -194.547 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: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -2233.131258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.131258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.216515 (E_RNA) where: Base-Base interactions energy: -1537.209 where: short stacking energy: -640.924 Base-Backbone interact. energy: -0.898 local terms energy: -698.109639 where: bonds (distance) C4'-P energy: -131.346 bonds (distance) P-C4' energy: -134.699 flat angles C4'-P-C4' energy: -145.245 flat angles P-C4'-P energy: -104.816 tors. eta vs tors. theta energy: -182.005 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: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -2115.844667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.844667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.202412 (E_RNA) where: Base-Base interactions energy: -1479.066 where: short stacking energy: -641.396 Base-Backbone interact. energy: -0.832 local terms energy: -639.304008 where: bonds (distance) C4'-P energy: -132.472 bonds (distance) P-C4' energy: -107.091 flat angles C4'-P-C4' energy: -140.583 flat angles P-C4'-P energy: -93.492 tors. eta vs tors. theta energy: -165.667 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: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -2041.964976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.964976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.660539 (E_RNA) where: Base-Base interactions energy: -1411.528 where: short stacking energy: -584.545 Base-Backbone interact. energy: 2.271 local terms energy: -636.403144 where: bonds (distance) C4'-P energy: -119.494 bonds (distance) P-C4' energy: -119.463 flat angles C4'-P-C4' energy: -144.229 flat angles P-C4'-P energy: -86.224 tors. eta vs tors. theta energy: -166.993 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: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1917.390652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.390652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.164504 (E_RNA) where: Base-Base interactions energy: -1342.976 where: short stacking energy: -515.310 Base-Backbone interact. energy: 4.180 local terms energy: -587.368647 where: bonds (distance) C4'-P energy: -121.269 bonds (distance) P-C4' energy: -124.979 flat angles C4'-P-C4' energy: -128.690 flat angles P-C4'-P energy: -73.999 tors. eta vs tors. theta energy: -138.431 Dist. restrs. and SS energy: 8.774 (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: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -1881.556182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.556182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.454820 (E_RNA) where: Base-Base interactions energy: -1296.648 where: short stacking energy: -542.678 Base-Backbone interact. energy: 2.402 local terms energy: -596.208466 where: bonds (distance) C4'-P energy: -105.268 bonds (distance) P-C4' energy: -132.494 flat angles C4'-P-C4' energy: -136.953 flat angles P-C4'-P energy: -76.803 tors. eta vs tors. theta energy: -144.691 Dist. restrs. and SS energy: 8.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -2749.113581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.113581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.234187 (E_RNA) where: Base-Base interactions energy: -1916.675 where: short stacking energy: -779.817 Base-Backbone interact. energy: -6.060 local terms energy: -833.498869 where: bonds (distance) C4'-P energy: -148.205 bonds (distance) P-C4' energy: -156.376 flat angles C4'-P-C4' energy: -172.472 flat angles P-C4'-P energy: -121.502 tors. eta vs tors. theta energy: -234.944 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: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2602.504081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.504081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.019882 (E_RNA) where: Base-Base interactions energy: -1803.767 where: short stacking energy: -768.448 Base-Backbone interact. energy: -3.989 local terms energy: -796.263998 where: bonds (distance) C4'-P energy: -147.263 bonds (distance) P-C4' energy: -137.725 flat angles C4'-P-C4' energy: -171.161 flat angles P-C4'-P energy: -116.599 tors. eta vs tors. theta energy: -223.516 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: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2555.435300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.435300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.028644 (E_RNA) where: Base-Base interactions energy: -1780.752 where: short stacking energy: -751.368 Base-Backbone interact. energy: -1.659 local terms energy: -774.617855 where: bonds (distance) C4'-P energy: -136.316 bonds (distance) P-C4' energy: -133.826 flat angles C4'-P-C4' energy: -177.764 flat angles P-C4'-P energy: -97.493 tors. eta vs tors. theta energy: -229.219 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2384.297983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2384.297983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2386.090525 (E_RNA) where: Base-Base interactions energy: -1640.444 where: short stacking energy: -696.338 Base-Backbone interact. energy: -3.416 local terms energy: -742.229919 where: bonds (distance) C4'-P energy: -134.979 bonds (distance) P-C4' energy: -140.316 flat angles C4'-P-C4' energy: -168.380 flat angles P-C4'-P energy: -103.644 tors. eta vs tors. theta energy: -194.911 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -2299.582397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.582397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.177521 (E_RNA) where: Base-Base interactions energy: -1571.643 where: short stacking energy: -649.544 Base-Backbone interact. energy: -3.556 local terms energy: -725.978761 where: bonds (distance) C4'-P energy: -146.066 bonds (distance) P-C4' energy: -143.479 flat angles C4'-P-C4' energy: -151.727 flat angles P-C4'-P energy: -98.527 tors. eta vs tors. theta energy: -186.180 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: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -2170.501923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.501923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.963389 (E_RNA) where: Base-Base interactions energy: -1486.989 where: short stacking energy: -601.362 Base-Backbone interact. energy: -5.811 local terms energy: -680.163260 where: bonds (distance) C4'-P energy: -133.830 bonds (distance) P-C4' energy: -134.632 flat angles C4'-P-C4' energy: -145.517 flat angles P-C4'-P energy: -86.911 tors. eta vs tors. theta energy: -179.273 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: 7 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -2083.045545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.045545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.810293 (E_RNA) where: Base-Base interactions energy: -1464.013 where: short stacking energy: -601.639 Base-Backbone interact. energy: 2.080 local terms energy: -623.877289 where: bonds (distance) C4'-P energy: -124.829 bonds (distance) P-C4' energy: -134.207 flat angles C4'-P-C4' energy: -123.912 flat angles P-C4'-P energy: -93.699 tors. eta vs tors. theta energy: -147.229 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: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -2022.360470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.360470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.966182 (E_RNA) where: Base-Base interactions energy: -1403.320 where: short stacking energy: -550.336 Base-Backbone interact. energy: -0.012 local terms energy: -621.634407 where: bonds (distance) C4'-P energy: -119.192 bonds (distance) P-C4' energy: -130.943 flat angles C4'-P-C4' energy: -137.398 flat angles P-C4'-P energy: -86.037 tors. eta vs tors. theta energy: -148.065 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1922.929909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.929909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.857456 (E_RNA) where: Base-Base interactions energy: -1333.254 where: short stacking energy: -561.573 Base-Backbone interact. energy: 0.303 local terms energy: -593.906503 where: bonds (distance) C4'-P energy: -112.509 bonds (distance) P-C4' energy: -110.582 flat angles C4'-P-C4' energy: -140.825 flat angles P-C4'-P energy: -83.194 tors. eta vs tors. theta energy: -146.796 Dist. restrs. and SS energy: 3.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1860.009497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.009497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.946424 (E_RNA) where: Base-Base interactions energy: -1295.695 where: short stacking energy: -538.527 Base-Backbone interact. energy: 2.426 local terms energy: -581.677735 where: bonds (distance) C4'-P energy: -114.359 bonds (distance) P-C4' energy: -107.878 flat angles C4'-P-C4' energy: -143.596 flat angles P-C4'-P energy: -73.026 tors. eta vs tors. theta energy: -142.818 Dist. restrs. and SS energy: 14.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2740.950422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.950422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2747.560207 (E_RNA) where: Base-Base interactions energy: -1931.500 where: short stacking energy: -795.697 Base-Backbone interact. energy: -7.393 local terms energy: -808.666989 where: bonds (distance) C4'-P energy: -137.417 bonds (distance) P-C4' energy: -153.875 flat angles C4'-P-C4' energy: -172.880 flat angles P-C4'-P energy: -120.804 tors. eta vs tors. theta energy: -223.691 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2645.025865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.025865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.581005 (E_RNA) where: Base-Base interactions energy: -1823.164 where: short stacking energy: -771.606 Base-Backbone interact. energy: -1.725 local terms energy: -822.691537 where: bonds (distance) C4'-P energy: -140.459 bonds (distance) P-C4' energy: -161.847 flat angles C4'-P-C4' energy: -173.081 flat angles P-C4'-P energy: -109.614 tors. eta vs tors. theta energy: -237.691 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2534.737730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.737730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2536.629278 (E_RNA) where: Base-Base interactions energy: -1739.668 where: short stacking energy: -735.103 Base-Backbone interact. energy: -5.493 local terms energy: -791.469059 where: bonds (distance) C4'-P energy: -140.901 bonds (distance) P-C4' energy: -142.070 flat angles C4'-P-C4' energy: -162.368 flat angles P-C4'-P energy: -117.063 tors. eta vs tors. theta energy: -229.067 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -2357.885975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.885975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.646155 (E_RNA) where: Base-Base interactions energy: -1616.987 where: short stacking energy: -682.347 Base-Backbone interact. energy: -2.704 local terms energy: -739.955080 where: bonds (distance) C4'-P energy: -135.582 bonds (distance) P-C4' energy: -134.200 flat angles C4'-P-C4' energy: -166.495 flat angles P-C4'-P energy: -100.467 tors. eta vs tors. theta energy: -203.210 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -2297.402840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.402840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.726454 (E_RNA) where: Base-Base interactions energy: -1620.825 where: short stacking energy: -669.955 Base-Backbone interact. energy: -0.494 local terms energy: -678.408355 where: bonds (distance) C4'-P energy: -134.236 bonds (distance) P-C4' energy: -131.796 flat angles C4'-P-C4' energy: -157.634 flat angles P-C4'-P energy: -79.730 tors. eta vs tors. theta energy: -175.012 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -2186.506169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.506169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.337963 (E_RNA) where: Base-Base interactions energy: -1515.973 where: short stacking energy: -621.182 Base-Backbone interact. energy: 1.116 local terms energy: -674.480818 where: bonds (distance) C4'-P energy: -118.159 bonds (distance) P-C4' energy: -133.842 flat angles C4'-P-C4' energy: -154.811 flat angles P-C4'-P energy: -91.621 tors. eta vs tors. theta energy: -176.047 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -2170.930067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.930067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.948879 (E_RNA) where: Base-Base interactions energy: -1498.851 where: short stacking energy: -603.425 Base-Backbone interact. energy: -1.551 local terms energy: -675.546980 where: bonds (distance) C4'-P energy: -119.405 bonds (distance) P-C4' energy: -129.400 flat angles C4'-P-C4' energy: -147.803 flat angles P-C4'-P energy: -95.233 tors. eta vs tors. theta energy: -183.706 Dist. restrs. and SS energy: 5.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -2043.005951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.005951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.174885 (E_RNA) where: Base-Base interactions energy: -1419.756 where: short stacking energy: -580.578 Base-Backbone interact. energy: -1.160 local terms energy: -624.258181 where: bonds (distance) C4'-P energy: -132.052 bonds (distance) P-C4' energy: -128.336 flat angles C4'-P-C4' energy: -127.433 flat angles P-C4'-P energy: -81.254 tors. eta vs tors. theta energy: -155.183 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1949.642400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.642400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.065221 (E_RNA) where: Base-Base interactions energy: -1390.536 where: short stacking energy: -563.262 Base-Backbone interact. energy: -1.218 local terms energy: -561.311122 where: bonds (distance) C4'-P energy: -105.008 bonds (distance) P-C4' energy: -117.479 flat angles C4'-P-C4' energy: -129.411 flat angles P-C4'-P energy: -67.431 tors. eta vs tors. theta energy: -141.982 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1892.703118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.703118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.306552 (E_RNA) where: Base-Base interactions energy: -1299.816 where: short stacking energy: -531.219 Base-Backbone interact. energy: -3.316 local terms energy: -599.174513 where: bonds (distance) C4'-P energy: -138.725 bonds (distance) P-C4' energy: -124.300 flat angles C4'-P-C4' energy: -132.288 flat angles P-C4'-P energy: -69.239 tors. eta vs tors. theta energy: -134.623 Dist. restrs. and SS energy: 9.603 (S_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: 188 Temperature: 0.900000 Total energy: -2732.330569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.330569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.756781 (E_RNA) where: Base-Base interactions energy: -1902.058 where: short stacking energy: -789.055 Base-Backbone interact. energy: -7.597 local terms energy: -826.101822 where: bonds (distance) C4'-P energy: -157.943 bonds (distance) P-C4' energy: -151.611 flat angles C4'-P-C4' energy: -172.499 flat angles P-C4'-P energy: -114.902 tors. eta vs tors. theta energy: -229.148 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2598.865392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.865392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.110254 (E_RNA) where: Base-Base interactions energy: -1820.823 where: short stacking energy: -737.034 Base-Backbone interact. energy: -1.764 local terms energy: -778.523372 where: bonds (distance) C4'-P energy: -145.266 bonds (distance) P-C4' energy: -143.988 flat angles C4'-P-C4' energy: -166.235 flat angles P-C4'-P energy: -105.988 tors. eta vs tors. theta energy: -217.047 Dist. restrs. and SS energy: 2.245 (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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2508.673851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.673851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.240357 (E_RNA) where: Base-Base interactions energy: -1739.060 where: short stacking energy: -768.101 Base-Backbone interact. energy: -1.353 local terms energy: -770.826826 where: bonds (distance) C4'-P energy: -130.301 bonds (distance) P-C4' energy: -150.691 flat angles C4'-P-C4' energy: -167.557 flat angles P-C4'-P energy: -101.802 tors. eta vs tors. theta energy: -220.476 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: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -2359.197669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2359.197669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2362.462575 (E_RNA) where: Base-Base interactions energy: -1640.041 where: short stacking energy: -701.989 Base-Backbone interact. energy: -1.495 local terms energy: -720.926824 where: bonds (distance) C4'-P energy: -125.161 bonds (distance) P-C4' energy: -145.338 flat angles C4'-P-C4' energy: -170.443 flat angles P-C4'-P energy: -93.639 tors. eta vs tors. theta energy: -186.345 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: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -2325.278184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.278184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.532284 (E_RNA) where: Base-Base interactions energy: -1584.874 where: short stacking energy: -645.115 Base-Backbone interact. energy: -3.882 local terms energy: -738.776115 where: bonds (distance) C4'-P energy: -129.423 bonds (distance) P-C4' energy: -148.295 flat angles C4'-P-C4' energy: -163.037 flat angles P-C4'-P energy: -103.184 tors. eta vs tors. theta energy: -194.837 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: 6, replica: 7 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -2218.376684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.376684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.418102 (E_RNA) where: Base-Base interactions energy: -1514.288 where: short stacking energy: -649.817 Base-Backbone interact. energy: -1.938 local terms energy: -706.192253 where: bonds (distance) C4'-P energy: -124.770 bonds (distance) P-C4' energy: -142.906 flat angles C4'-P-C4' energy: -157.732 flat angles P-C4'-P energy: -105.536 tors. eta vs tors. theta energy: -175.249 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: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -2167.587890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2167.587890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.288587 (E_RNA) where: Base-Base interactions energy: -1469.602 where: short stacking energy: -617.170 Base-Backbone interact. energy: 0.413 local terms energy: -701.099655 where: bonds (distance) C4'-P energy: -130.473 bonds (distance) P-C4' energy: -144.533 flat angles C4'-P-C4' energy: -153.904 flat angles P-C4'-P energy: -107.800 tors. eta vs tors. theta energy: -164.390 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -2048.637180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.637180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.942608 (E_RNA) where: Base-Base interactions energy: -1434.149 where: short stacking energy: -596.363 Base-Backbone interact. energy: 0.219 local terms energy: -618.012856 where: bonds (distance) C4'-P energy: -104.397 bonds (distance) P-C4' energy: -109.846 flat angles C4'-P-C4' energy: -158.606 flat angles P-C4'-P energy: -79.183 tors. eta vs tors. theta energy: -165.982 Dist. restrs. and SS energy: 3.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1972.548495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.548495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.128238 (E_RNA) where: Base-Base interactions energy: -1359.003 where: short stacking energy: -531.717 Base-Backbone interact. energy: -2.501 local terms energy: -614.623804 where: bonds (distance) C4'-P energy: -96.354 bonds (distance) P-C4' energy: -119.024 flat angles C4'-P-C4' energy: -145.713 flat angles P-C4'-P energy: -85.422 tors. eta vs tors. theta energy: -168.110 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: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1859.491487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.491487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.724970 (E_RNA) where: Base-Base interactions energy: -1302.621 where: short stacking energy: -509.581 Base-Backbone interact. energy: -1.685 local terms energy: -559.418661 where: bonds (distance) C4'-P energy: -135.253 bonds (distance) P-C4' energy: -100.885 flat angles C4'-P-C4' energy: -129.094 flat angles P-C4'-P energy: -68.682 tors. eta vs tors. theta energy: -125.505 Dist. restrs. and SS energy: 4.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2751.564322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.564322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2755.341973 (E_RNA) where: Base-Base interactions energy: -1934.566 where: short stacking energy: -804.620 Base-Backbone interact. energy: -0.914 local terms energy: -819.862617 where: bonds (distance) C4'-P energy: -146.666 bonds (distance) P-C4' energy: -161.081 flat angles C4'-P-C4' energy: -160.996 flat angles P-C4'-P energy: -118.864 tors. eta vs tors. theta energy: -232.257 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2586.258660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.258660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.957395 (E_RNA) where: Base-Base interactions energy: -1791.436 where: short stacking energy: -719.185 Base-Backbone interact. energy: -2.915 local terms energy: -794.606408 where: bonds (distance) C4'-P energy: -146.373 bonds (distance) P-C4' energy: -146.206 flat angles C4'-P-C4' energy: -166.894 flat angles P-C4'-P energy: -121.658 tors. eta vs tors. theta energy: -213.476 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2538.994237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.994237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.634894 (E_RNA) where: Base-Base interactions energy: -1756.251 where: short stacking energy: -761.212 Base-Backbone interact. energy: -6.711 local terms energy: -778.673215 where: bonds (distance) C4'-P energy: -126.931 bonds (distance) P-C4' energy: -165.740 flat angles C4'-P-C4' energy: -157.950 flat angles P-C4'-P energy: -104.595 tors. eta vs tors. theta energy: -223.457 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -2399.163078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.163078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.900601 (E_RNA) where: Base-Base interactions energy: -1654.188 where: short stacking energy: -710.323 Base-Backbone interact. energy: -2.533 local terms energy: -745.179760 where: bonds (distance) C4'-P energy: -145.713 bonds (distance) P-C4' energy: -136.383 flat angles C4'-P-C4' energy: -154.644 flat angles P-C4'-P energy: -106.141 tors. eta vs tors. theta energy: -202.298 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -2297.425952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.425952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.079090 (E_RNA) where: Base-Base interactions energy: -1611.867 where: short stacking energy: -674.992 Base-Backbone interact. energy: 5.801 local terms energy: -693.012835 where: bonds (distance) C4'-P energy: -140.512 bonds (distance) P-C4' energy: -115.766 flat angles C4'-P-C4' energy: -158.970 flat angles P-C4'-P energy: -92.648 tors. eta vs tors. theta energy: -185.116 Dist. restrs. and SS energy: 1.653 (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: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -2241.900004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.900004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.886781 (E_RNA) where: Base-Base interactions energy: -1534.381 where: short stacking energy: -650.575 Base-Backbone interact. energy: -0.549 local terms energy: -708.956012 where: bonds (distance) C4'-P energy: -134.460 bonds (distance) P-C4' energy: -135.252 flat angles C4'-P-C4' energy: -163.509 flat angles P-C4'-P energy: -91.037 tors. eta vs tors. theta energy: -184.697 Dist. restrs. and SS energy: 1.987 (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: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -2170.745945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.745945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.683582 (E_RNA) where: Base-Base interactions energy: -1535.699 where: short stacking energy: -636.894 Base-Backbone interact. energy: -3.399 local terms energy: -633.585555 where: bonds (distance) C4'-P energy: -109.082 bonds (distance) P-C4' energy: -120.707 flat angles C4'-P-C4' energy: -143.901 flat angles P-C4'-P energy: -79.323 tors. eta vs tors. theta energy: -180.574 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: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -2006.902878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.902878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.694609 (E_RNA) where: Base-Base interactions energy: -1399.269 where: short stacking energy: -562.058 Base-Backbone interact. energy: -0.649 local terms energy: -609.776971 where: bonds (distance) C4'-P energy: -122.933 bonds (distance) P-C4' energy: -116.841 flat angles C4'-P-C4' energy: -141.802 flat angles P-C4'-P energy: -86.490 tors. eta vs tors. theta energy: -141.710 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: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1975.433330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.433330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.770593 (E_RNA) where: Base-Base interactions energy: -1393.613 where: short stacking energy: -564.845 Base-Backbone interact. energy: -3.673 local terms energy: -583.484303 where: bonds (distance) C4'-P energy: -117.946 bonds (distance) P-C4' energy: -129.129 flat angles C4'-P-C4' energy: -118.803 flat angles P-C4'-P energy: -71.240 tors. eta vs tors. theta energy: -146.367 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: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1849.192160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.192160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.519454 (E_RNA) where: Base-Base interactions energy: -1306.861 where: short stacking energy: -519.495 Base-Backbone interact. energy: -1.535 local terms energy: -547.123104 where: bonds (distance) C4'-P energy: -109.734 bonds (distance) P-C4' energy: -108.777 flat angles C4'-P-C4' energy: -119.964 flat angles P-C4'-P energy: -72.012 tors. eta vs tors. theta energy: -136.636 Dist. restrs. and SS energy: 6.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2754.301561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.301561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.013654 (E_RNA) where: Base-Base interactions energy: -1935.415 where: short stacking energy: -810.732 Base-Backbone interact. energy: -6.326 local terms energy: -816.272337 where: bonds (distance) C4'-P energy: -134.823 bonds (distance) P-C4' energy: -155.587 flat angles C4'-P-C4' energy: -174.854 flat angles P-C4'-P energy: -115.546 tors. eta vs tors. theta energy: -235.463 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2625.208720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.208720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.800571 (E_RNA) where: Base-Base interactions energy: -1839.925 where: short stacking energy: -777.759 Base-Backbone interact. energy: -4.897 local terms energy: -781.978067 where: bonds (distance) C4'-P energy: -147.035 bonds (distance) P-C4' energy: -150.545 flat angles C4'-P-C4' energy: -162.488 flat angles P-C4'-P energy: -102.048 tors. eta vs tors. theta energy: -219.862 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2499.347293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.347293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.651153 (E_RNA) where: Base-Base interactions energy: -1768.728 where: short stacking energy: -757.252 Base-Backbone interact. energy: -5.580 local terms energy: -726.342472 where: bonds (distance) C4'-P energy: -117.312 bonds (distance) P-C4' energy: -137.555 flat angles C4'-P-C4' energy: -159.111 flat angles P-C4'-P energy: -114.394 tors. eta vs tors. theta energy: -197.971 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -2371.382694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.382694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.591314 (E_RNA) where: Base-Base interactions energy: -1639.874 where: short stacking energy: -706.423 Base-Backbone interact. energy: -1.547 local terms energy: -733.170340 where: bonds (distance) C4'-P energy: -120.248 bonds (distance) P-C4' energy: -137.795 flat angles C4'-P-C4' energy: -154.966 flat angles P-C4'-P energy: -112.332 tors. eta vs tors. theta energy: -207.830 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: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -2273.936337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.936337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.202286 (E_RNA) where: Base-Base interactions energy: -1572.328 where: short stacking energy: -635.574 Base-Backbone interact. energy: -4.424 local terms energy: -699.450530 where: bonds (distance) C4'-P energy: -137.029 bonds (distance) P-C4' energy: -129.292 flat angles C4'-P-C4' energy: -159.041 flat angles P-C4'-P energy: -93.714 tors. eta vs tors. theta energy: -180.375 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: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -2172.262706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.262706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.299774 (E_RNA) where: Base-Base interactions energy: -1522.477 where: short stacking energy: -625.997 Base-Backbone interact. energy: -3.004 local terms energy: -648.819206 where: bonds (distance) C4'-P energy: -117.029 bonds (distance) P-C4' energy: -115.406 flat angles C4'-P-C4' energy: -153.682 flat angles P-C4'-P energy: -84.553 tors. eta vs tors. theta energy: -178.148 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: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -2154.670614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.670614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.836512 (E_RNA) where: Base-Base interactions energy: -1494.175 where: short stacking energy: -645.490 Base-Backbone interact. energy: 1.082 local terms energy: -665.742997 where: bonds (distance) C4'-P energy: -123.045 bonds (distance) P-C4' energy: -124.802 flat angles C4'-P-C4' energy: -141.847 flat angles P-C4'-P energy: -98.589 tors. eta vs tors. theta energy: -177.460 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1997.868456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.868456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.536413 (E_RNA) where: Base-Base interactions energy: -1372.459 where: short stacking energy: -547.779 Base-Backbone interact. energy: -3.110 local terms energy: -627.966888 where: bonds (distance) C4'-P energy: -149.115 bonds (distance) P-C4' energy: -137.879 flat angles C4'-P-C4' energy: -112.509 flat angles P-C4'-P energy: -73.384 tors. eta vs tors. theta energy: -155.082 Dist. restrs. and SS energy: 5.668 (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: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1984.206930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.206930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.530672 (E_RNA) where: Base-Base interactions energy: -1360.692 where: short stacking energy: -594.943 Base-Backbone interact. energy: -2.140 local terms energy: -624.698465 where: bonds (distance) C4'-P energy: -118.688 bonds (distance) P-C4' energy: -126.711 flat angles C4'-P-C4' energy: -132.243 flat angles P-C4'-P energy: -83.925 tors. eta vs tors. theta energy: -163.132 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: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1860.334131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.334131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.946863 (E_RNA) where: Base-Base interactions energy: -1293.148 where: short stacking energy: -527.591 Base-Backbone interact. energy: -3.651 local terms energy: -571.147470 where: bonds (distance) C4'-P energy: -125.515 bonds (distance) P-C4' energy: -129.246 flat angles C4'-P-C4' energy: -119.664 flat angles P-C4'-P energy: -60.874 tors. eta vs tors. theta energy: -135.849 Dist. restrs. and SS energy: 7.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2750.494134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.494134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.316118 (E_RNA) where: Base-Base interactions energy: -1909.616 where: short stacking energy: -791.338 Base-Backbone interact. energy: -4.143 local terms energy: -840.557223 where: bonds (distance) C4'-P energy: -151.840 bonds (distance) P-C4' energy: -161.859 flat angles C4'-P-C4' energy: -180.280 flat angles P-C4'-P energy: -123.061 tors. eta vs tors. theta energy: -223.517 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: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2592.700425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.700425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.815089 (E_RNA) where: Base-Base interactions energy: -1790.210 where: short stacking energy: -756.407 Base-Backbone interact. energy: -4.587 local terms energy: -800.017903 where: bonds (distance) C4'-P energy: -154.108 bonds (distance) P-C4' energy: -154.547 flat angles C4'-P-C4' energy: -170.882 flat angles P-C4'-P energy: -102.837 tors. eta vs tors. theta energy: -217.643 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2458.502547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.502547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.363590 (E_RNA) where: Base-Base interactions energy: -1697.265 where: short stacking energy: -722.001 Base-Backbone interact. energy: -2.059 local terms energy: -761.039817 where: bonds (distance) C4'-P energy: -139.073 bonds (distance) P-C4' energy: -142.397 flat angles C4'-P-C4' energy: -167.525 flat angles P-C4'-P energy: -102.086 tors. eta vs tors. theta energy: -209.959 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: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -2355.576368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.576368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.412818 (E_RNA) where: Base-Base interactions energy: -1659.034 where: short stacking energy: -700.048 Base-Backbone interact. energy: -3.292 local terms energy: -697.086930 where: bonds (distance) C4'-P energy: -122.566 bonds (distance) P-C4' energy: -130.536 flat angles C4'-P-C4' energy: -149.060 flat angles P-C4'-P energy: -101.302 tors. eta vs tors. theta energy: -193.623 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: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -2283.399420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.399420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.064786 (E_RNA) where: Base-Base interactions energy: -1562.949 where: short stacking energy: -644.223 Base-Backbone interact. energy: -3.418 local terms energy: -719.697977 where: bonds (distance) C4'-P energy: -125.083 bonds (distance) P-C4' energy: -145.290 flat angles C4'-P-C4' energy: -156.358 flat angles P-C4'-P energy: -104.516 tors. eta vs tors. theta energy: -188.452 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -2186.517022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.517022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.390805 (E_RNA) where: Base-Base interactions energy: -1484.762 where: short stacking energy: -630.664 Base-Backbone interact. energy: 4.231 local terms energy: -707.860461 where: bonds (distance) C4'-P energy: -138.652 bonds (distance) P-C4' energy: -142.568 flat angles C4'-P-C4' energy: -154.035 flat angles P-C4'-P energy: -96.206 tors. eta vs tors. theta energy: -176.399 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -2109.224628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.224628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.475146 (E_RNA) where: Base-Base interactions energy: -1498.825 where: short stacking energy: -626.329 Base-Backbone interact. energy: -3.480 local terms energy: -608.170853 where: bonds (distance) C4'-P energy: -103.398 bonds (distance) P-C4' energy: -106.172 flat angles C4'-P-C4' energy: -157.362 flat angles P-C4'-P energy: -91.386 tors. eta vs tors. theta energy: -149.852 Dist. restrs. and SS energy: 1.251 (S_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: 191 Temperature: 1.250000 Total energy: -2042.289224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.289224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.047658 (E_RNA) where: Base-Base interactions energy: -1426.328 where: short stacking energy: -568.505 Base-Backbone interact. energy: 2.988 local terms energy: -628.707918 where: bonds (distance) C4'-P energy: -116.751 bonds (distance) P-C4' energy: -125.573 flat angles C4'-P-C4' energy: -137.474 flat angles P-C4'-P energy: -91.014 tors. eta vs tors. theta energy: -157.896 Dist. restrs. and SS energy: 9.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1950.940444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.940444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.737352 (E_RNA) where: Base-Base interactions energy: -1365.293 where: short stacking energy: -563.866 Base-Backbone interact. energy: -2.865 local terms energy: -585.579923 where: bonds (distance) C4'-P energy: -113.073 bonds (distance) P-C4' energy: -113.230 flat angles C4'-P-C4' energy: -138.593 flat angles P-C4'-P energy: -71.542 tors. eta vs tors. theta energy: -149.142 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: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1855.753636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.753636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.609264 (E_RNA) where: Base-Base interactions energy: -1277.336 where: short stacking energy: -519.701 Base-Backbone interact. energy: -4.867 local terms energy: -582.405830 where: bonds (distance) C4'-P energy: -113.787 bonds (distance) P-C4' energy: -107.493 flat angles C4'-P-C4' energy: -140.839 flat angles P-C4'-P energy: -86.466 tors. eta vs tors. theta energy: -133.821 Dist. restrs. and SS energy: 8.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -2720.340459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.340459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.802177 (E_RNA) where: Base-Base interactions energy: -1892.610 where: short stacking energy: -788.165 Base-Backbone interact. energy: -1.229 local terms energy: -829.963588 where: bonds (distance) C4'-P energy: -152.298 bonds (distance) P-C4' energy: -156.347 flat angles C4'-P-C4' energy: -179.817 flat angles P-C4'-P energy: -110.918 tors. eta vs tors. theta energy: -230.584 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2600.887346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.887346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.322996 (E_RNA) where: Base-Base interactions energy: -1795.858 where: short stacking energy: -754.086 Base-Backbone interact. energy: 0.593 local terms energy: -808.058257 where: bonds (distance) C4'-P energy: -141.022 bonds (distance) P-C4' energy: -150.199 flat angles C4'-P-C4' energy: -167.489 flat angles P-C4'-P energy: -119.972 tors. eta vs tors. theta energy: -229.376 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2459.570683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.570683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.932784 (E_RNA) where: Base-Base interactions energy: -1691.882 where: short stacking energy: -722.333 Base-Backbone interact. energy: -3.874 local terms energy: -765.177154 where: bonds (distance) C4'-P energy: -139.463 bonds (distance) P-C4' energy: -145.881 flat angles C4'-P-C4' energy: -157.690 flat angles P-C4'-P energy: -115.639 tors. eta vs tors. theta energy: -206.504 Dist. restrs. and SS energy: 1.362 (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: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -2358.296449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.296449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.640295 (E_RNA) where: Base-Base interactions energy: -1635.735 where: short stacking energy: -711.915 Base-Backbone interact. energy: -0.376 local terms energy: -723.529458 where: bonds (distance) C4'-P energy: -125.510 bonds (distance) P-C4' energy: -139.378 flat angles C4'-P-C4' energy: -151.531 flat angles P-C4'-P energy: -111.287 tors. eta vs tors. theta energy: -195.824 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -2300.142572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.142572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.727778 (E_RNA) where: Base-Base interactions energy: -1623.880 where: short stacking energy: -641.059 Base-Backbone interact. energy: -1.086 local terms energy: -676.762197 where: bonds (distance) C4'-P energy: -116.643 bonds (distance) P-C4' energy: -122.994 flat angles C4'-P-C4' energy: -149.184 flat angles P-C4'-P energy: -103.904 tors. eta vs tors. theta energy: -184.037 Dist. restrs. and SS energy: 1.585 (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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -2190.510540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.510540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.963891 (E_RNA) where: Base-Base interactions energy: -1481.458 where: short stacking energy: -616.877 Base-Backbone interact. energy: -3.408 local terms energy: -709.097631 where: bonds (distance) C4'-P energy: -146.355 bonds (distance) P-C4' energy: -129.647 flat angles C4'-P-C4' energy: -154.583 flat angles P-C4'-P energy: -96.477 tors. eta vs tors. theta energy: -182.035 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: 7, replica: 7 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -2104.364628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.364628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.147724 (E_RNA) where: Base-Base interactions energy: -1464.890 where: short stacking energy: -617.755 Base-Backbone interact. energy: -3.766 local terms energy: -638.491571 where: bonds (distance) C4'-P energy: -110.965 bonds (distance) P-C4' energy: -137.928 flat angles C4'-P-C4' energy: -145.943 flat angles P-C4'-P energy: -88.679 tors. eta vs tors. theta energy: -154.977 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: 8, replica: 2 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -2035.534761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.534761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.614933 (E_RNA) where: Base-Base interactions energy: -1430.534 where: short stacking energy: -594.251 Base-Backbone interact. energy: -1.257 local terms energy: -610.823944 where: bonds (distance) C4'-P energy: -134.541 bonds (distance) P-C4' energy: -102.353 flat angles C4'-P-C4' energy: -124.243 flat angles P-C4'-P energy: -89.140 tors. eta vs tors. theta energy: -160.547 Dist. restrs. and SS energy: 7.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1970.973337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.973337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.225743 (E_RNA) where: Base-Base interactions energy: -1367.121 where: short stacking energy: -542.007 Base-Backbone interact. energy: -0.038 local terms energy: -608.066137 where: bonds (distance) C4'-P energy: -116.307 bonds (distance) P-C4' energy: -115.988 flat angles C4'-P-C4' energy: -147.063 flat angles P-C4'-P energy: -76.669 tors. eta vs tors. theta energy: -152.039 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: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1874.241332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.241332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.900687 (E_RNA) where: Base-Base interactions energy: -1317.856 where: short stacking energy: -532.545 Base-Backbone interact. energy: 0.545 local terms energy: -562.589831 where: bonds (distance) C4'-P energy: -112.852 bonds (distance) P-C4' energy: -120.007 flat angles C4'-P-C4' energy: -131.428 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -133.520 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2735.302877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.302877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.888542 (E_RNA) where: Base-Base interactions energy: -1934.766 where: short stacking energy: -793.303 Base-Backbone interact. energy: -5.719 local terms energy: -802.404370 where: bonds (distance) C4'-P energy: -151.911 bonds (distance) P-C4' energy: -138.685 flat angles C4'-P-C4' energy: -173.437 flat angles P-C4'-P energy: -111.483 tors. eta vs tors. theta energy: -226.889 Dist. restrs. and SS energy: 7.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2596.793046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.793046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.724609 (E_RNA) where: Base-Base interactions energy: -1806.652 where: short stacking energy: -770.184 Base-Backbone interact. energy: -6.096 local terms energy: -784.977227 where: bonds (distance) C4'-P energy: -133.191 bonds (distance) P-C4' energy: -150.031 flat angles C4'-P-C4' energy: -176.529 flat angles P-C4'-P energy: -100.066 tors. eta vs tors. theta energy: -225.160 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2524.149327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.149327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.182330 (E_RNA) where: Base-Base interactions energy: -1735.851 where: short stacking energy: -741.955 Base-Backbone interact. energy: -4.897 local terms energy: -785.434974 where: bonds (distance) C4'-P energy: -129.528 bonds (distance) P-C4' energy: -153.150 flat angles C4'-P-C4' energy: -173.892 flat angles P-C4'-P energy: -104.694 tors. eta vs tors. theta energy: -224.172 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: 193 Temperature: 1.050000 Total energy: -2372.442618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2372.442618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2375.265367 (E_RNA) where: Base-Base interactions energy: -1641.083 where: short stacking energy: -702.580 Base-Backbone interact. energy: -0.418 local terms energy: -733.764255 where: bonds (distance) C4'-P energy: -126.504 bonds (distance) P-C4' energy: -141.609 flat angles C4'-P-C4' energy: -152.878 flat angles P-C4'-P energy: -101.710 tors. eta vs tors. theta energy: -211.063 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -2320.249523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.249523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.023778 (E_RNA) where: Base-Base interactions energy: -1591.712 where: short stacking energy: -687.255 Base-Backbone interact. energy: 0.264 local terms energy: -731.576206 where: bonds (distance) C4'-P energy: -140.279 bonds (distance) P-C4' energy: -145.540 flat angles C4'-P-C4' energy: -159.436 flat angles P-C4'-P energy: -94.225 tors. eta vs tors. theta energy: -192.096 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -2215.942140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.942140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.489256 (E_RNA) where: Base-Base interactions energy: -1543.019 where: short stacking energy: -630.937 Base-Backbone interact. energy: -2.976 local terms energy: -677.494852 where: bonds (distance) C4'-P energy: -129.948 bonds (distance) P-C4' energy: -126.456 flat angles C4'-P-C4' energy: -154.357 flat angles P-C4'-P energy: -90.511 tors. eta vs tors. theta energy: -176.223 Dist. restrs. and SS energy: 7.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -2094.048551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.048551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.558824 (E_RNA) where: Base-Base interactions energy: -1449.092 where: short stacking energy: -614.977 Base-Backbone interact. energy: -0.170 local terms energy: -648.296804 where: bonds (distance) C4'-P energy: -116.241 bonds (distance) P-C4' energy: -133.194 flat angles C4'-P-C4' energy: -142.406 flat angles P-C4'-P energy: -90.674 tors. eta vs tors. theta energy: -165.782 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -2021.104920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.104920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.434681 (E_RNA) where: Base-Base interactions energy: -1416.502 where: short stacking energy: -575.403 Base-Backbone interact. energy: 2.987 local terms energy: -610.919931 where: bonds (distance) C4'-P energy: -111.040 bonds (distance) P-C4' energy: -121.857 flat angles C4'-P-C4' energy: -149.352 flat angles P-C4'-P energy: -74.155 tors. eta vs tors. theta energy: -154.516 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: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1970.816509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.816509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.385585 (E_RNA) where: Base-Base interactions energy: -1381.296 where: short stacking energy: -560.556 Base-Backbone interact. energy: -2.738 local terms energy: -590.351899 where: bonds (distance) C4'-P energy: -121.492 bonds (distance) P-C4' energy: -119.032 flat angles C4'-P-C4' energy: -138.482 flat angles P-C4'-P energy: -72.919 tors. eta vs tors. theta energy: -138.427 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1893.837690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.837690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.484656 (E_RNA) where: Base-Base interactions energy: -1309.654 where: short stacking energy: -524.853 Base-Backbone interact. energy: 2.949 local terms energy: -596.779479 where: bonds (distance) C4'-P energy: -109.245 bonds (distance) P-C4' energy: -130.255 flat angles C4'-P-C4' energy: -135.094 flat angles P-C4'-P energy: -85.118 tors. eta vs tors. theta energy: -137.068 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -2658.113598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.113598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.850586 (E_RNA) where: Base-Base interactions energy: -1845.247 where: short stacking energy: -809.990 Base-Backbone interact. energy: -7.907 local terms energy: -807.696315 where: bonds (distance) C4'-P energy: -140.294 bonds (distance) P-C4' energy: -140.220 flat angles C4'-P-C4' energy: -179.303 flat angles P-C4'-P energy: -117.165 tors. eta vs tors. theta energy: -230.714 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: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2669.454758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2669.454758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.920747 (E_RNA) where: Base-Base interactions energy: -1853.064 where: short stacking energy: -772.745 Base-Backbone interact. energy: -4.610 local terms energy: -816.246628 where: bonds (distance) C4'-P energy: -143.466 bonds (distance) P-C4' energy: -156.724 flat angles C4'-P-C4' energy: -175.046 flat angles P-C4'-P energy: -114.671 tors. eta vs tors. theta energy: -226.340 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2556.450463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.450463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2558.860720 (E_RNA) where: Base-Base interactions energy: -1774.406 where: short stacking energy: -758.908 Base-Backbone interact. energy: 6.900 local terms energy: -791.354903 where: bonds (distance) C4'-P energy: -142.844 bonds (distance) P-C4' energy: -156.523 flat angles C4'-P-C4' energy: -157.990 flat angles P-C4'-P energy: -112.208 tors. eta vs tors. theta energy: -221.791 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -2369.626949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.626949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.738128 (E_RNA) where: Base-Base interactions energy: -1628.388 where: short stacking energy: -698.795 Base-Backbone interact. energy: -1.097 local terms energy: -742.252392 where: bonds (distance) C4'-P energy: -139.551 bonds (distance) P-C4' energy: -135.739 flat angles C4'-P-C4' energy: -159.318 flat angles P-C4'-P energy: -107.022 tors. eta vs tors. theta energy: -200.622 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -2302.925236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.925236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.646069 (E_RNA) where: Base-Base interactions energy: -1595.330 where: short stacking energy: -665.935 Base-Backbone interact. energy: -0.486 local terms energy: -708.830223 where: bonds (distance) C4'-P energy: -137.442 bonds (distance) P-C4' energy: -131.797 flat angles C4'-P-C4' energy: -157.393 flat angles P-C4'-P energy: -100.221 tors. eta vs tors. theta energy: -181.978 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: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -2236.240758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.240758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.917418 (E_RNA) where: Base-Base interactions energy: -1534.840 where: short stacking energy: -649.314 Base-Backbone interact. energy: -2.311 local terms energy: -701.765619 where: bonds (distance) C4'-P energy: -122.528 bonds (distance) P-C4' energy: -141.143 flat angles C4'-P-C4' energy: -162.859 flat angles P-C4'-P energy: -95.212 tors. eta vs tors. theta energy: -180.024 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: 7, replica: 7 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -2148.916152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.916152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.433139 (E_RNA) where: Base-Base interactions energy: -1506.030 where: short stacking energy: -620.981 Base-Backbone interact. energy: 2.988 local terms energy: -649.391103 where: bonds (distance) C4'-P energy: -124.721 bonds (distance) P-C4' energy: -125.502 flat angles C4'-P-C4' energy: -138.394 flat angles P-C4'-P energy: -96.308 tors. eta vs tors. theta energy: -164.466 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: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -2054.711286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.711286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.816400 (E_RNA) where: Base-Base interactions energy: -1459.925 where: short stacking energy: -588.268 Base-Backbone interact. energy: -2.610 local terms energy: -595.281882 where: bonds (distance) C4'-P energy: -100.396 bonds (distance) P-C4' energy: -120.607 flat angles C4'-P-C4' energy: -132.985 flat angles P-C4'-P energy: -88.919 tors. eta vs tors. theta energy: -152.375 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: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1937.765791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.765791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.713166 (E_RNA) where: Base-Base interactions energy: -1352.623 where: short stacking energy: -532.101 Base-Backbone interact. energy: 0.263 local terms energy: -590.353197 where: bonds (distance) C4'-P energy: -118.536 bonds (distance) P-C4' energy: -111.678 flat angles C4'-P-C4' energy: -135.195 flat angles P-C4'-P energy: -89.481 tors. eta vs tors. theta energy: -135.462 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: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1887.552992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.552992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.694236 (E_RNA) where: Base-Base interactions energy: -1312.809 where: short stacking energy: -553.351 Base-Backbone interact. energy: 1.719 local terms energy: -585.604206 where: bonds (distance) C4'-P energy: -106.193 bonds (distance) P-C4' energy: -112.391 flat angles C4'-P-C4' energy: -131.502 flat angles P-C4'-P energy: -87.616 tors. eta vs tors. theta energy: -147.903 Dist. restrs. and SS energy: 9.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2662.002197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.002197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.719558 (E_RNA) where: Base-Base interactions energy: -1844.206 where: short stacking energy: -768.974 Base-Backbone interact. energy: -3.211 local terms energy: -816.302392 where: bonds (distance) C4'-P energy: -153.888 bonds (distance) P-C4' energy: -140.039 flat angles C4'-P-C4' energy: -181.565 flat angles P-C4'-P energy: -115.301 tors. eta vs tors. theta energy: -225.509 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: 2, replica: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2678.646791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.646791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.515051 (E_RNA) where: Base-Base interactions energy: -1868.690 where: short stacking energy: -766.962 Base-Backbone interact. energy: -6.509 local terms energy: -807.316057 where: bonds (distance) C4'-P energy: -143.671 bonds (distance) P-C4' energy: -152.603 flat angles C4'-P-C4' energy: -176.783 flat angles P-C4'-P energy: -117.374 tors. eta vs tors. theta energy: -216.885 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2530.826797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.826797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.942812 (E_RNA) where: Base-Base interactions energy: -1756.269 where: short stacking energy: -755.769 Base-Backbone interact. energy: -3.080 local terms energy: -774.594260 where: bonds (distance) C4'-P energy: -146.286 bonds (distance) P-C4' energy: -134.276 flat angles C4'-P-C4' energy: -166.832 flat angles P-C4'-P energy: -110.103 tors. eta vs tors. theta energy: -217.096 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: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -2339.497185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.497185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.172374 (E_RNA) where: Base-Base interactions energy: -1593.428 where: short stacking energy: -678.453 Base-Backbone interact. energy: 1.004 local terms energy: -748.748549 where: bonds (distance) C4'-P energy: -144.782 bonds (distance) P-C4' energy: -145.618 flat angles C4'-P-C4' energy: -165.468 flat angles P-C4'-P energy: -106.614 tors. eta vs tors. theta energy: -186.266 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -2243.371068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.371068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.673895 (E_RNA) where: Base-Base interactions energy: -1576.408 where: short stacking energy: -645.747 Base-Backbone interact. energy: -3.023 local terms energy: -666.242906 where: bonds (distance) C4'-P energy: -114.250 bonds (distance) P-C4' energy: -131.790 flat angles C4'-P-C4' energy: -155.291 flat angles P-C4'-P energy: -92.994 tors. eta vs tors. theta energy: -171.918 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: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -2205.263314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.263314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.293218 (E_RNA) where: Base-Base interactions energy: -1538.699 where: short stacking energy: -646.583 Base-Backbone interact. energy: -1.716 local terms energy: -667.878689 where: bonds (distance) C4'-P energy: -121.151 bonds (distance) P-C4' energy: -127.705 flat angles C4'-P-C4' energy: -136.258 flat angles P-C4'-P energy: -110.998 tors. eta vs tors. theta energy: -171.766 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -2124.898342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.898342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.781625 (E_RNA) where: Base-Base interactions energy: -1492.592 where: short stacking energy: -618.469 Base-Backbone interact. energy: -5.553 local terms energy: -630.637436 where: bonds (distance) C4'-P energy: -123.912 bonds (distance) P-C4' energy: -111.677 flat angles C4'-P-C4' energy: -150.125 flat angles P-C4'-P energy: -86.747 tors. eta vs tors. theta energy: -158.177 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: 8, replica: 2 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -2011.842097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.842097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.173047 (E_RNA) where: Base-Base interactions energy: -1416.744 where: short stacking energy: -575.813 Base-Backbone interact. energy: -3.846 local terms energy: -595.582663 where: bonds (distance) C4'-P energy: -107.842 bonds (distance) P-C4' energy: -119.335 flat angles C4'-P-C4' energy: -132.413 flat angles P-C4'-P energy: -85.284 tors. eta vs tors. theta energy: -150.707 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: 9, replica: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1921.275810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.275810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.861451 (E_RNA) where: Base-Base interactions energy: -1342.118 where: short stacking energy: -522.411 Base-Backbone interact. energy: 6.145 local terms energy: -589.888779 where: bonds (distance) C4'-P energy: -121.561 bonds (distance) P-C4' energy: -122.569 flat angles C4'-P-C4' energy: -125.768 flat angles P-C4'-P energy: -63.404 tors. eta vs tors. theta energy: -156.587 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1884.800996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.800996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.097812 (E_RNA) where: Base-Base interactions energy: -1292.636 where: short stacking energy: -527.359 Base-Backbone interact. energy: -3.348 local terms energy: -600.113722 where: bonds (distance) C4'-P energy: -120.077 bonds (distance) P-C4' energy: -133.874 flat angles C4'-P-C4' energy: -134.228 flat angles P-C4'-P energy: -84.391 tors. eta vs tors. theta energy: -127.544 Dist. restrs. and SS energy: 11.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2667.591462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.591462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.032732 (E_RNA) where: Base-Base interactions energy: -1829.040 where: short stacking energy: -779.016 Base-Backbone interact. energy: -5.773 local terms energy: -834.219579 where: bonds (distance) C4'-P energy: -147.750 bonds (distance) P-C4' energy: -151.566 flat angles C4'-P-C4' energy: -176.443 flat angles P-C4'-P energy: -119.851 tors. eta vs tors. theta energy: -238.610 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2670.815245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.815245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.958686 (E_RNA) where: Base-Base interactions energy: -1861.325 where: short stacking energy: -778.883 Base-Backbone interact. energy: -4.748 local terms energy: -805.885698 where: bonds (distance) C4'-P energy: -142.281 bonds (distance) P-C4' energy: -151.282 flat angles C4'-P-C4' energy: -174.230 flat angles P-C4'-P energy: -113.833 tors. eta vs tors. theta energy: -224.259 Dist. restrs. and SS energy: 1.143 (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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -2516.418650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.418650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.788552 (E_RNA) where: Base-Base interactions energy: -1735.019 where: short stacking energy: -708.512 Base-Backbone interact. energy: -4.719 local terms energy: -779.050525 where: bonds (distance) C4'-P energy: -152.938 bonds (distance) P-C4' energy: -150.811 flat angles C4'-P-C4' energy: -159.208 flat angles P-C4'-P energy: -109.207 tors. eta vs tors. theta energy: -206.886 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: 8 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2329.290687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.290687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.724272 (E_RNA) where: Base-Base interactions energy: -1578.880 where: short stacking energy: -682.361 Base-Backbone interact. energy: -4.387 local terms energy: -748.457416 where: bonds (distance) C4'-P energy: -157.245 bonds (distance) P-C4' energy: -141.530 flat angles C4'-P-C4' energy: -154.190 flat angles P-C4'-P energy: -100.770 tors. eta vs tors. theta energy: -194.721 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: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -2352.322065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.322065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.258416 (E_RNA) where: Base-Base interactions energy: -1609.383 where: short stacking energy: -691.413 Base-Backbone interact. energy: -3.469 local terms energy: -742.406230 where: bonds (distance) C4'-P energy: -130.859 bonds (distance) P-C4' energy: -144.931 flat angles C4'-P-C4' energy: -146.193 flat angles P-C4'-P energy: -115.809 tors. eta vs tors. theta energy: -204.614 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: 7 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -2206.403291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.403291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.030133 (E_RNA) where: Base-Base interactions energy: -1515.635 where: short stacking energy: -613.702 Base-Backbone interact. energy: 0.364 local terms energy: -693.758425 where: bonds (distance) C4'-P energy: -119.478 bonds (distance) P-C4' energy: -147.156 flat angles C4'-P-C4' energy: -151.655 flat angles P-C4'-P energy: -103.168 tors. eta vs tors. theta energy: -172.302 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -2103.791955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.791955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.819573 (E_RNA) where: Base-Base interactions energy: -1447.155 where: short stacking energy: -579.655 Base-Backbone interact. energy: -4.837 local terms energy: -654.828072 where: bonds (distance) C4'-P energy: -122.610 bonds (distance) P-C4' energy: -119.213 flat angles C4'-P-C4' energy: -144.044 flat angles P-C4'-P energy: -100.687 tors. eta vs tors. theta energy: -168.275 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: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -2029.782184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.782184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.970226 (E_RNA) where: Base-Base interactions energy: -1410.285 where: short stacking energy: -579.836 Base-Backbone interact. energy: 0.316 local terms energy: -623.001951 where: bonds (distance) C4'-P energy: -124.170 bonds (distance) P-C4' energy: -119.947 flat angles C4'-P-C4' energy: -149.158 flat angles P-C4'-P energy: -83.400 tors. eta vs tors. theta energy: -146.328 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: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1954.502106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.502106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.835322 (E_RNA) where: Base-Base interactions energy: -1382.129 where: short stacking energy: -562.751 Base-Backbone interact. energy: -1.013 local terms energy: -580.693045 where: bonds (distance) C4'-P energy: -78.618 bonds (distance) P-C4' energy: -119.030 flat angles C4'-P-C4' energy: -148.293 flat angles P-C4'-P energy: -84.757 tors. eta vs tors. theta energy: -149.995 Dist. restrs. and SS energy: 9.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1837.569292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.569292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.635213 (E_RNA) where: Base-Base interactions energy: -1272.116 where: short stacking energy: -513.250 Base-Backbone interact. energy: -1.150 local terms energy: -587.369150 where: bonds (distance) C4'-P energy: -116.365 bonds (distance) P-C4' energy: -117.203 flat angles C4'-P-C4' energy: -141.422 flat angles P-C4'-P energy: -89.047 tors. eta vs tors. theta energy: -123.331 Dist. restrs. and SS energy: 23.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2671.249652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.249652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.782241 (E_RNA) where: Base-Base interactions energy: -1839.535 where: short stacking energy: -796.684 Base-Backbone interact. energy: -3.405 local terms energy: -829.841718 where: bonds (distance) C4'-P energy: -146.898 bonds (distance) P-C4' energy: -152.147 flat angles C4'-P-C4' energy: -179.220 flat angles P-C4'-P energy: -122.275 tors. eta vs tors. theta energy: -229.301 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2653.118416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.118416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.672347 (E_RNA) where: Base-Base interactions energy: -1847.698 where: short stacking energy: -755.472 Base-Backbone interact. energy: -3.599 local terms energy: -803.375246 where: bonds (distance) C4'-P energy: -145.039 bonds (distance) P-C4' energy: -167.543 flat angles C4'-P-C4' energy: -162.294 flat angles P-C4'-P energy: -108.897 tors. eta vs tors. theta energy: -219.602 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2529.481960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.481960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.316417 (E_RNA) where: Base-Base interactions energy: -1779.523 where: short stacking energy: -736.429 Base-Backbone interact. energy: -4.943 local terms energy: -746.850407 where: bonds (distance) C4'-P energy: -146.643 bonds (distance) P-C4' energy: -128.659 flat angles C4'-P-C4' energy: -159.380 flat angles P-C4'-P energy: -96.908 tors. eta vs tors. theta energy: -215.260 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2331.838450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.838450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.599920 (E_RNA) where: Base-Base interactions energy: -1570.111 where: short stacking energy: -677.206 Base-Backbone interact. energy: -0.371 local terms energy: -763.118046 where: bonds (distance) C4'-P energy: -137.683 bonds (distance) P-C4' energy: -148.605 flat angles C4'-P-C4' energy: -169.272 flat angles P-C4'-P energy: -101.821 tors. eta vs tors. theta energy: -205.739 Dist. restrs. and SS energy: 1.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -2251.343718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.343718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.134644 (E_RNA) where: Base-Base interactions energy: -1573.189 where: short stacking energy: -664.098 Base-Backbone interact. energy: -4.226 local terms energy: -676.719865 where: bonds (distance) C4'-P energy: -114.668 bonds (distance) P-C4' energy: -110.496 flat angles C4'-P-C4' energy: -154.025 flat angles P-C4'-P energy: -111.801 tors. eta vs tors. theta energy: -185.730 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: 6, replica: 7 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -2165.125756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.125756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.516673 (E_RNA) where: Base-Base interactions energy: -1478.145 where: short stacking energy: -628.669 Base-Backbone interact. energy: 2.928 local terms energy: -691.299829 where: bonds (distance) C4'-P energy: -132.396 bonds (distance) P-C4' energy: -134.383 flat angles C4'-P-C4' energy: -154.498 flat angles P-C4'-P energy: -95.500 tors. eta vs tors. theta energy: -174.523 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -2137.102402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.102402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.232014 (E_RNA) where: Base-Base interactions energy: -1500.777 where: short stacking energy: -647.297 Base-Backbone interact. energy: -1.570 local terms energy: -636.885483 where: bonds (distance) C4'-P energy: -116.760 bonds (distance) P-C4' energy: -124.081 flat angles C4'-P-C4' energy: -151.491 flat angles P-C4'-P energy: -77.843 tors. eta vs tors. theta energy: -166.711 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1976.876239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.876239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.458350 (E_RNA) where: Base-Base interactions energy: -1374.210 where: short stacking energy: -565.088 Base-Backbone interact. energy: 4.522 local terms energy: -615.770814 where: bonds (distance) C4'-P energy: -121.787 bonds (distance) P-C4' energy: -123.520 flat angles C4'-P-C4' energy: -147.424 flat angles P-C4'-P energy: -68.015 tors. eta vs tors. theta energy: -155.025 Dist. restrs. and SS energy: 8.582 (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: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1920.787649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.787649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.227167 (E_RNA) where: Base-Base interactions energy: -1374.870 where: short stacking energy: -568.189 Base-Backbone interact. energy: -5.233 local terms energy: -544.123905 where: bonds (distance) C4'-P energy: -98.584 bonds (distance) P-C4' energy: -102.479 flat angles C4'-P-C4' energy: -133.597 flat angles P-C4'-P energy: -82.698 tors. eta vs tors. theta energy: -126.767 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: 10, replica: 10 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1859.620943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.620943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.469395 (E_RNA) where: Base-Base interactions energy: -1326.783 where: short stacking energy: -530.998 Base-Backbone interact. energy: 3.486 local terms energy: -547.172328 where: bonds (distance) C4'-P energy: -101.582 bonds (distance) P-C4' energy: -118.404 flat angles C4'-P-C4' energy: -126.279 flat angles P-C4'-P energy: -80.172 tors. eta vs tors. theta energy: -120.735 Dist. restrs. and SS energy: 10.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2719.377658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.377658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.836061 (E_RNA) where: Base-Base interactions energy: -1901.387 where: short stacking energy: -760.718 Base-Backbone interact. energy: -4.898 local terms energy: -816.551197 where: bonds (distance) C4'-P energy: -154.264 bonds (distance) P-C4' energy: -139.099 flat angles C4'-P-C4' energy: -171.143 flat angles P-C4'-P energy: -125.426 tors. eta vs tors. theta energy: -226.620 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2596.920141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.920141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.822087 (E_RNA) where: Base-Base interactions energy: -1809.250 where: short stacking energy: -761.394 Base-Backbone interact. energy: 4.137 local terms energy: -793.709448 where: bonds (distance) C4'-P energy: -135.640 bonds (distance) P-C4' energy: -146.201 flat angles C4'-P-C4' energy: -167.130 flat angles P-C4'-P energy: -119.182 tors. eta vs tors. theta energy: -225.557 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2531.770599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.770599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.667677 (E_RNA) where: Base-Base interactions energy: -1760.839 where: short stacking energy: -747.284 Base-Backbone interact. energy: -5.426 local terms energy: -767.402769 where: bonds (distance) C4'-P energy: -125.308 bonds (distance) P-C4' energy: -147.224 flat angles C4'-P-C4' energy: -159.364 flat angles P-C4'-P energy: -112.653 tors. eta vs tors. theta energy: -222.854 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2375.136772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.136772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.657171 (E_RNA) where: Base-Base interactions energy: -1625.519 where: short stacking energy: -677.170 Base-Backbone interact. energy: -1.790 local terms energy: -749.348563 where: bonds (distance) C4'-P energy: -133.368 bonds (distance) P-C4' energy: -144.118 flat angles C4'-P-C4' energy: -150.605 flat angles P-C4'-P energy: -112.426 tors. eta vs tors. theta energy: -208.831 Dist. restrs. and SS energy: 1.520 (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: 198 Temperature: 1.100000 Total energy: -2289.154243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.154243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.348658 (E_RNA) where: Base-Base interactions energy: -1572.108 where: short stacking energy: -676.519 Base-Backbone interact. energy: -0.397 local terms energy: -719.843546 where: bonds (distance) C4'-P energy: -136.700 bonds (distance) P-C4' energy: -130.937 flat angles C4'-P-C4' energy: -157.410 flat angles P-C4'-P energy: -116.356 tors. eta vs tors. theta energy: -178.440 Dist. restrs. and SS energy: 3.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -2218.421050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.421050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.494493 (E_RNA) where: Base-Base interactions energy: -1513.866 where: short stacking energy: -643.137 Base-Backbone interact. energy: -2.856 local terms energy: -704.772538 where: bonds (distance) C4'-P energy: -123.587 bonds (distance) P-C4' energy: -134.660 flat angles C4'-P-C4' energy: -150.895 flat angles P-C4'-P energy: -94.283 tors. eta vs tors. theta energy: -201.348 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: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -2152.134575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.134575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.850376 (E_RNA) where: Base-Base interactions energy: -1481.542 where: short stacking energy: -615.027 Base-Backbone interact. energy: 0.806 local terms energy: -676.114834 where: bonds (distance) C4'-P energy: -131.774 bonds (distance) P-C4' energy: -125.681 flat angles C4'-P-C4' energy: -149.622 flat angles P-C4'-P energy: -99.833 tors. eta vs tors. theta energy: -169.204 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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -2033.534759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.534759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.755102 (E_RNA) where: Base-Base interactions energy: -1413.575 where: short stacking energy: -603.042 Base-Backbone interact. energy: -2.653 local terms energy: -619.527148 where: bonds (distance) C4'-P energy: -112.198 bonds (distance) P-C4' energy: -134.618 flat angles C4'-P-C4' energy: -130.717 flat angles P-C4'-P energy: -76.529 tors. eta vs tors. theta energy: -165.464 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1942.201690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.201690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.224394 (E_RNA) where: Base-Base interactions energy: -1354.264 where: short stacking energy: -543.530 Base-Backbone interact. energy: 2.914 local terms energy: -594.873580 where: bonds (distance) C4'-P energy: -113.774 bonds (distance) P-C4' energy: -118.787 flat angles C4'-P-C4' energy: -128.921 flat angles P-C4'-P energy: -85.723 tors. eta vs tors. theta energy: -147.669 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -1872.901803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.901803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.074334 (E_RNA) where: Base-Base interactions energy: -1349.551 where: short stacking energy: -542.022 Base-Backbone interact. energy: 1.750 local terms energy: -534.273553 where: bonds (distance) C4'-P energy: -103.480 bonds (distance) P-C4' energy: -89.992 flat angles C4'-P-C4' energy: -135.877 flat angles P-C4'-P energy: -71.128 tors. eta vs tors. theta energy: -133.797 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: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2709.066390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.066390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.199963 (E_RNA) where: Base-Base interactions energy: -1904.682 where: short stacking energy: -786.141 Base-Backbone interact. energy: 0.774 local terms energy: -807.291747 where: bonds (distance) C4'-P energy: -148.567 bonds (distance) P-C4' energy: -144.491 flat angles C4'-P-C4' energy: -170.821 flat angles P-C4'-P energy: -114.855 tors. eta vs tors. theta energy: -228.557 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -2577.186689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.186689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.205162 (E_RNA) where: Base-Base interactions energy: -1780.116 where: short stacking energy: -768.110 Base-Backbone interact. energy: -2.806 local terms energy: -795.283159 where: bonds (distance) C4'-P energy: -136.048 bonds (distance) P-C4' energy: -154.386 flat angles C4'-P-C4' energy: -169.432 flat angles P-C4'-P energy: -112.895 tors. eta vs tors. theta energy: -222.522 Dist. restrs. and SS energy: 1.018 (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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2545.964965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.964965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.242998 (E_RNA) where: Base-Base interactions energy: -1772.425 where: short stacking energy: -753.359 Base-Backbone interact. energy: -4.069 local terms energy: -771.748862 where: bonds (distance) C4'-P energy: -137.931 bonds (distance) P-C4' energy: -143.129 flat angles C4'-P-C4' energy: -165.160 flat angles P-C4'-P energy: -109.809 tors. eta vs tors. theta energy: -215.719 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: 199 Temperature: 1.050000 Total energy: -2386.082922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.082922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.906001 (E_RNA) where: Base-Base interactions energy: -1672.482 where: short stacking energy: -713.418 Base-Backbone interact. energy: -4.130 local terms energy: -711.294185 where: bonds (distance) C4'-P energy: -109.002 bonds (distance) P-C4' energy: -133.671 flat angles C4'-P-C4' energy: -157.113 flat angles P-C4'-P energy: -105.597 tors. eta vs tors. theta energy: -205.912 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -2325.262285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.262285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.114304 (E_RNA) where: Base-Base interactions energy: -1595.966 where: short stacking energy: -635.512 Base-Backbone interact. energy: 0.773 local terms energy: -731.921503 where: bonds (distance) C4'-P energy: -131.532 bonds (distance) P-C4' energy: -150.290 flat angles C4'-P-C4' energy: -165.331 flat angles P-C4'-P energy: -106.176 tors. eta vs tors. theta energy: -178.592 Dist. restrs. and SS energy: 1.852 (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: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -2178.827081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.827081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.191995 (E_RNA) where: Base-Base interactions energy: -1522.566 where: short stacking energy: -648.682 Base-Backbone interact. energy: 14.109 local terms energy: -672.735034 where: bonds (distance) C4'-P energy: -120.377 bonds (distance) P-C4' energy: -143.357 flat angles C4'-P-C4' energy: -147.983 flat angles P-C4'-P energy: -84.607 tors. eta vs tors. theta energy: -176.410 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: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -2159.224745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.224745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.718857 (E_RNA) where: Base-Base interactions energy: -1485.885 where: short stacking energy: -627.707 Base-Backbone interact. energy: -1.663 local terms energy: -676.171145 where: bonds (distance) C4'-P energy: -117.668 bonds (distance) P-C4' energy: -124.398 flat angles C4'-P-C4' energy: -155.709 flat angles P-C4'-P energy: -100.000 tors. eta vs tors. theta energy: -178.395 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: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -2076.540197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.540197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.523622 (E_RNA) where: Base-Base interactions energy: -1452.584 where: short stacking energy: -589.550 Base-Backbone interact. energy: 0.432 local terms energy: -626.371771 where: bonds (distance) C4'-P energy: -117.324 bonds (distance) P-C4' energy: -138.726 flat angles C4'-P-C4' energy: -131.955 flat angles P-C4'-P energy: -85.245 tors. eta vs tors. theta energy: -153.122 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1958.654199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.654199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.500595 (E_RNA) where: Base-Base interactions energy: -1366.429 where: short stacking energy: -541.824 Base-Backbone interact. energy: 0.623 local terms energy: -595.695149 where: bonds (distance) C4'-P energy: -128.454 bonds (distance) P-C4' energy: -141.769 flat angles C4'-P-C4' energy: -128.619 flat angles P-C4'-P energy: -69.840 tors. eta vs tors. theta energy: -127.014 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1835.747844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.747844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.221280 (E_RNA) where: Base-Base interactions energy: -1275.134 where: short stacking energy: -530.251 Base-Backbone interact. energy: -2.177 local terms energy: -566.910728 where: bonds (distance) C4'-P energy: -124.859 bonds (distance) P-C4' energy: -115.839 flat angles C4'-P-C4' energy: -98.978 flat angles P-C4'-P energy: -86.267 tors. eta vs tors. theta energy: -140.968 Dist. restrs. and SS energy: 8.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -2750.308888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.308888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.731822 (E_RNA) where: Base-Base interactions energy: -1924.596 where: short stacking energy: -808.682 Base-Backbone interact. energy: -2.017 local terms energy: -827.118158 where: bonds (distance) C4'-P energy: -156.501 bonds (distance) P-C4' energy: -156.555 flat angles C4'-P-C4' energy: -167.562 flat angles P-C4'-P energy: -110.619 tors. eta vs tors. theta energy: -235.882 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2582.974614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.974614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.813860 (E_RNA) where: Base-Base interactions energy: -1801.634 where: short stacking energy: -773.737 Base-Backbone interact. energy: -3.200 local terms energy: -779.979892 where: bonds (distance) C4'-P energy: -140.157 bonds (distance) P-C4' energy: -136.508 flat angles C4'-P-C4' energy: -166.478 flat angles P-C4'-P energy: -108.572 tors. eta vs tors. theta energy: -228.265 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2553.476644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.476644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.197238 (E_RNA) where: Base-Base interactions energy: -1778.303 where: short stacking energy: -760.410 Base-Backbone interact. energy: -3.649 local terms energy: -773.244810 where: bonds (distance) C4'-P energy: -141.868 bonds (distance) P-C4' energy: -142.327 flat angles C4'-P-C4' energy: -158.710 flat angles P-C4'-P energy: -106.025 tors. eta vs tors. theta energy: -224.314 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: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2378.950701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.950701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.627445 (E_RNA) where: Base-Base interactions energy: -1633.051 where: short stacking energy: -714.029 Base-Backbone interact. energy: -6.382 local terms energy: -741.193779 where: bonds (distance) C4'-P energy: -137.188 bonds (distance) P-C4' energy: -126.348 flat angles C4'-P-C4' energy: -162.288 flat angles P-C4'-P energy: -112.832 tors. eta vs tors. theta energy: -202.537 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -2281.794233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.794233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.602534 (E_RNA) where: Base-Base interactions energy: -1599.703 where: short stacking energy: -676.485 Base-Backbone interact. energy: -4.343 local terms energy: -680.556873 where: bonds (distance) C4'-P energy: -131.614 bonds (distance) P-C4' energy: -138.317 flat angles C4'-P-C4' energy: -142.685 flat angles P-C4'-P energy: -98.532 tors. eta vs tors. theta energy: -169.409 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: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -2214.007377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.007377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.925580 (E_RNA) where: Base-Base interactions energy: -1515.906 where: short stacking energy: -634.752 Base-Backbone interact. energy: 1.524 local terms energy: -702.542949 where: bonds (distance) C4'-P energy: -131.146 bonds (distance) P-C4' energy: -147.874 flat angles C4'-P-C4' energy: -142.893 flat angles P-C4'-P energy: -100.847 tors. eta vs tors. theta energy: -179.783 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: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -2150.002529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2150.002529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.823799 (E_RNA) where: Base-Base interactions energy: -1482.016 where: short stacking energy: -606.979 Base-Backbone interact. energy: 1.728 local terms energy: -673.536116 where: bonds (distance) C4'-P energy: -124.140 bonds (distance) P-C4' energy: -131.162 flat angles C4'-P-C4' energy: -141.973 flat angles P-C4'-P energy: -104.875 tors. eta vs tors. theta energy: -171.388 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -2038.081125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.081125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.870761 (E_RNA) where: Base-Base interactions energy: -1455.240 where: short stacking energy: -605.175 Base-Backbone interact. energy: -2.007 local terms energy: -583.624155 where: bonds (distance) C4'-P energy: -114.256 bonds (distance) P-C4' energy: -92.556 flat angles C4'-P-C4' energy: -136.483 flat angles P-C4'-P energy: -94.025 tors. eta vs tors. theta energy: -146.305 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1929.742906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.742906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.552434 (E_RNA) where: Base-Base interactions energy: -1320.206 where: short stacking energy: -535.785 Base-Backbone interact. energy: 0.109 local terms energy: -619.455077 where: bonds (distance) C4'-P energy: -124.566 bonds (distance) P-C4' energy: -124.093 flat angles C4'-P-C4' energy: -133.833 flat angles P-C4'-P energy: -95.899 tors. eta vs tors. theta energy: -141.065 Dist. restrs. and SS energy: 9.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1852.345825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.345825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.407347 (E_RNA) where: Base-Base interactions energy: -1325.325 where: short stacking energy: -525.711 Base-Backbone interact. energy: -3.687 local terms energy: -531.395307 where: bonds (distance) C4'-P energy: -97.444 bonds (distance) P-C4' energy: -106.556 flat angles C4'-P-C4' energy: -123.462 flat angles P-C4'-P energy: -77.075 tors. eta vs tors. theta energy: -126.858 Dist. restrs. and SS energy: 8.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -2750.187674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2750.187674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2752.457218 (E_RNA) where: Base-Base interactions energy: -1935.426 where: short stacking energy: -792.570 Base-Backbone interact. energy: -3.864 local terms energy: -813.167529 where: bonds (distance) C4'-P energy: -156.909 bonds (distance) P-C4' energy: -146.332 flat angles C4'-P-C4' energy: -167.016 flat angles P-C4'-P energy: -110.560 tors. eta vs tors. theta energy: -232.351 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2607.492108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.492108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.024115 (E_RNA) where: Base-Base interactions energy: -1801.254 where: short stacking energy: -741.967 Base-Backbone interact. energy: -3.968 local terms energy: -804.802495 where: bonds (distance) C4'-P energy: -157.265 bonds (distance) P-C4' energy: -140.373 flat angles C4'-P-C4' energy: -167.674 flat angles P-C4'-P energy: -122.974 tors. eta vs tors. theta energy: -216.517 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2487.370640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.370640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.344424 (E_RNA) where: Base-Base interactions energy: -1715.263 where: short stacking energy: -727.868 Base-Backbone interact. energy: -3.967 local terms energy: -769.113936 where: bonds (distance) C4'-P energy: -150.987 bonds (distance) P-C4' energy: -135.681 flat angles C4'-P-C4' energy: -159.762 flat angles P-C4'-P energy: -105.856 tors. eta vs tors. theta energy: -216.827 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -2386.717296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.717296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.965040 (E_RNA) where: Base-Base interactions energy: -1643.354 where: short stacking energy: -689.945 Base-Backbone interact. energy: -3.611 local terms energy: -740.999819 where: bonds (distance) C4'-P energy: -133.490 bonds (distance) P-C4' energy: -130.434 flat angles C4'-P-C4' energy: -163.347 flat angles P-C4'-P energy: -110.183 tors. eta vs tors. theta energy: -203.546 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -2267.966018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.966018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.335218 (E_RNA) where: Base-Base interactions energy: -1574.844 where: short stacking energy: -638.240 Base-Backbone interact. energy: -4.387 local terms energy: -692.103999 where: bonds (distance) C4'-P energy: -141.827 bonds (distance) P-C4' energy: -127.986 flat angles C4'-P-C4' energy: -145.879 flat angles P-C4'-P energy: -96.758 tors. eta vs tors. theta energy: -179.654 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: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -2214.795968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.795968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.439656 (E_RNA) where: Base-Base interactions energy: -1547.840 where: short stacking energy: -635.947 Base-Backbone interact. energy: 2.428 local terms energy: -672.027838 where: bonds (distance) C4'-P energy: -121.050 bonds (distance) P-C4' energy: -139.416 flat angles C4'-P-C4' energy: -149.041 flat angles P-C4'-P energy: -92.029 tors. eta vs tors. theta energy: -170.492 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -2114.799458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.799458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.655117 (E_RNA) where: Base-Base interactions energy: -1451.358 where: short stacking energy: -596.559 Base-Backbone interact. energy: -2.587 local terms energy: -664.710132 where: bonds (distance) C4'-P energy: -137.726 bonds (distance) P-C4' energy: -129.496 flat angles C4'-P-C4' energy: -136.369 flat angles P-C4'-P energy: -98.413 tors. eta vs tors. theta energy: -162.707 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: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -2047.225934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.225934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.521107 (E_RNA) where: Base-Base interactions energy: -1409.728 where: short stacking energy: -567.978 Base-Backbone interact. energy: 1.584 local terms energy: -642.377014 where: bonds (distance) C4'-P energy: -121.815 bonds (distance) P-C4' energy: -114.301 flat angles C4'-P-C4' energy: -140.188 flat angles P-C4'-P energy: -108.332 tors. eta vs tors. theta energy: -157.741 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1944.515341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.515341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.165576 (E_RNA) where: Base-Base interactions energy: -1381.908 where: short stacking energy: -565.689 Base-Backbone interact. energy: 1.139 local terms energy: -569.396100 where: bonds (distance) C4'-P energy: -109.959 bonds (distance) P-C4' energy: -116.339 flat angles C4'-P-C4' energy: -146.355 flat angles P-C4'-P energy: -70.604 tors. eta vs tors. theta energy: -126.139 Dist. restrs. and SS energy: 5.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1902.141569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.141569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.108903 (E_RNA) where: Base-Base interactions energy: -1370.552 where: short stacking energy: -537.697 Base-Backbone interact. energy: 2.028 local terms energy: -537.584528 where: bonds (distance) C4'-P energy: -95.679 bonds (distance) P-C4' energy: -130.453 flat angles C4'-P-C4' energy: -120.138 flat angles P-C4'-P energy: -59.808 tors. eta vs tors. theta energy: -131.507 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: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2744.797175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.797175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.789918 (E_RNA) where: Base-Base interactions energy: -1918.837 where: short stacking energy: -775.056 Base-Backbone interact. energy: -5.813 local terms energy: -822.139288 where: bonds (distance) C4'-P energy: -142.303 bonds (distance) P-C4' energy: -157.744 flat angles C4'-P-C4' energy: -167.755 flat angles P-C4'-P energy: -131.573 tors. eta vs tors. theta energy: -222.764 Dist. restrs. and SS energy: 1.993 (S_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: 202 Temperature: 0.950000 Total energy: -2608.381590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.381590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.363202 (E_RNA) where: Base-Base interactions energy: -1808.480 where: short stacking energy: -778.210 Base-Backbone interact. energy: -3.089 local terms energy: -798.794440 where: bonds (distance) C4'-P energy: -124.056 bonds (distance) P-C4' energy: -152.626 flat angles C4'-P-C4' energy: -171.838 flat angles P-C4'-P energy: -126.574 tors. eta vs tors. theta energy: -223.701 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2523.073468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.073468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.195073 (E_RNA) where: Base-Base interactions energy: -1731.725 where: short stacking energy: -734.992 Base-Backbone interact. energy: -2.947 local terms energy: -791.522795 where: bonds (distance) C4'-P energy: -151.431 bonds (distance) P-C4' energy: -130.016 flat angles C4'-P-C4' energy: -177.768 flat angles P-C4'-P energy: -110.337 tors. eta vs tors. theta energy: -221.971 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: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -2371.456244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.456244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.733950 (E_RNA) where: Base-Base interactions energy: -1614.155 where: short stacking energy: -698.762 Base-Backbone interact. energy: -2.830 local terms energy: -756.749563 where: bonds (distance) C4'-P energy: -151.294 bonds (distance) P-C4' energy: -136.588 flat angles C4'-P-C4' energy: -174.687 flat angles P-C4'-P energy: -105.129 tors. eta vs tors. theta energy: -189.051 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: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -2227.674714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.674714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.417327 (E_RNA) where: Base-Base interactions energy: -1524.681 where: short stacking energy: -622.110 Base-Backbone interact. energy: -0.075 local terms energy: -704.661490 where: bonds (distance) C4'-P energy: -125.235 bonds (distance) P-C4' energy: -145.520 flat angles C4'-P-C4' energy: -156.575 flat angles P-C4'-P energy: -105.350 tors. eta vs tors. theta energy: -171.982 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -2217.266159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.266159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.754145 (E_RNA) where: Base-Base interactions energy: -1539.008 where: short stacking energy: -643.730 Base-Backbone interact. energy: 5.331 local terms energy: -686.077059 where: bonds (distance) C4'-P energy: -130.870 bonds (distance) P-C4' energy: -118.657 flat angles C4'-P-C4' energy: -154.822 flat angles P-C4'-P energy: -99.789 tors. eta vs tors. theta energy: -181.940 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -2117.975379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.975379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.606288 (E_RNA) where: Base-Base interactions energy: -1472.191 where: short stacking energy: -624.527 Base-Backbone interact. energy: 1.427 local terms energy: -649.842172 where: bonds (distance) C4'-P energy: -128.307 bonds (distance) P-C4' energy: -131.443 flat angles C4'-P-C4' energy: -131.987 flat angles P-C4'-P energy: -95.718 tors. eta vs tors. theta energy: -162.387 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -2046.961530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.961530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.497133 (E_RNA) where: Base-Base interactions energy: -1409.144 where: short stacking energy: -593.937 Base-Backbone interact. energy: 1.027 local terms energy: -643.379910 where: bonds (distance) C4'-P energy: -119.521 bonds (distance) P-C4' energy: -123.949 flat angles C4'-P-C4' energy: -129.738 flat angles P-C4'-P energy: -92.348 tors. eta vs tors. theta energy: -177.825 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: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1936.237251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.237251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.514814 (E_RNA) where: Base-Base interactions energy: -1317.637 where: short stacking energy: -521.383 Base-Backbone interact. energy: -5.541 local terms energy: -616.337552 where: bonds (distance) C4'-P energy: -125.092 bonds (distance) P-C4' energy: -136.403 flat angles C4'-P-C4' energy: -125.880 flat angles P-C4'-P energy: -85.813 tors. eta vs tors. theta energy: -143.149 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: 10, replica: 2 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1900.724110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.724110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.806691 (E_RNA) where: Base-Base interactions energy: -1353.438 where: short stacking energy: -532.196 Base-Backbone interact. energy: -3.143 local terms energy: -552.225680 where: bonds (distance) C4'-P energy: -104.163 bonds (distance) P-C4' energy: -118.193 flat angles C4'-P-C4' energy: -113.826 flat angles P-C4'-P energy: -82.885 tors. eta vs tors. theta energy: -133.158 Dist. restrs. and SS energy: 8.083 (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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2725.660672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.660672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.732184 (E_RNA) where: Base-Base interactions energy: -1910.885 where: short stacking energy: -768.681 Base-Backbone interact. energy: -6.511 local terms energy: -810.336457 where: bonds (distance) C4'-P energy: -151.352 bonds (distance) P-C4' energy: -144.408 flat angles C4'-P-C4' energy: -164.433 flat angles P-C4'-P energy: -131.658 tors. eta vs tors. theta energy: -218.486 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2588.738853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.738853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.598783 (E_RNA) where: Base-Base interactions energy: -1763.951 where: short stacking energy: -746.088 Base-Backbone interact. energy: 1.158 local terms energy: -827.805597 where: bonds (distance) C4'-P energy: -151.328 bonds (distance) P-C4' energy: -147.304 flat angles C4'-P-C4' energy: -177.903 flat angles P-C4'-P energy: -125.859 tors. eta vs tors. theta energy: -225.411 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2499.219087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.219087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.120423 (E_RNA) where: Base-Base interactions energy: -1734.408 where: short stacking energy: -739.444 Base-Backbone interact. energy: -2.050 local terms energy: -764.662542 where: bonds (distance) C4'-P energy: -117.836 bonds (distance) P-C4' energy: -140.899 flat angles C4'-P-C4' energy: -170.427 flat angles P-C4'-P energy: -115.679 tors. eta vs tors. theta energy: -219.822 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -2342.680507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.680507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.176836 (E_RNA) where: Base-Base interactions energy: -1640.879 where: short stacking energy: -679.798 Base-Backbone interact. energy: -0.148 local terms energy: -704.150366 where: bonds (distance) C4'-P energy: -137.221 bonds (distance) P-C4' energy: -142.550 flat angles C4'-P-C4' energy: -146.291 flat angles P-C4'-P energy: -104.823 tors. eta vs tors. theta energy: -173.264 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: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -2243.217769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.217769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.321239 (E_RNA) where: Base-Base interactions energy: -1548.999 where: short stacking energy: -642.245 Base-Backbone interact. energy: -1.657 local terms energy: -694.665059 where: bonds (distance) C4'-P energy: -143.612 bonds (distance) P-C4' energy: -127.869 flat angles C4'-P-C4' energy: -155.526 flat angles P-C4'-P energy: -88.124 tors. eta vs tors. theta energy: -179.534 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -2143.718370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.718370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.793568 (E_RNA) where: Base-Base interactions energy: -1479.630 where: short stacking energy: -604.646 Base-Backbone interact. energy: -0.973 local terms energy: -666.190227 where: bonds (distance) C4'-P energy: -127.993 bonds (distance) P-C4' energy: -138.698 flat angles C4'-P-C4' energy: -146.346 flat angles P-C4'-P energy: -89.500 tors. eta vs tors. theta energy: -163.654 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: 7, replica: 9 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -2143.684019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.684019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.339361 (E_RNA) where: Base-Base interactions energy: -1493.544 where: short stacking energy: -645.861 Base-Backbone interact. energy: -2.294 local terms energy: -655.500814 where: bonds (distance) C4'-P energy: -122.449 bonds (distance) P-C4' energy: -134.221 flat angles C4'-P-C4' energy: -152.245 flat angles P-C4'-P energy: -79.522 tors. eta vs tors. theta energy: -167.064 Dist. restrs. and SS energy: 7.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -2045.609269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.609269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.714275 (E_RNA) where: Base-Base interactions energy: -1413.840 where: short stacking energy: -584.792 Base-Backbone interact. energy: -2.959 local terms energy: -632.914943 where: bonds (distance) C4'-P energy: -113.799 bonds (distance) P-C4' energy: -125.449 flat angles C4'-P-C4' energy: -146.361 flat angles P-C4'-P energy: -94.048 tors. eta vs tors. theta energy: -153.257 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1930.637652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.637652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.542471 (E_RNA) where: Base-Base interactions energy: -1365.955 where: short stacking energy: -541.330 Base-Backbone interact. energy: -2.330 local terms energy: -564.258122 where: bonds (distance) C4'-P energy: -92.623 bonds (distance) P-C4' energy: -145.081 flat angles C4'-P-C4' energy: -124.588 flat angles P-C4'-P energy: -75.486 tors. eta vs tors. theta energy: -126.481 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1956.332095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.332095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.310083 (E_RNA) where: Base-Base interactions energy: -1361.140 where: short stacking energy: -540.322 Base-Backbone interact. energy: -1.865 local terms energy: -597.304676 where: bonds (distance) C4'-P energy: -123.801 bonds (distance) P-C4' energy: -112.705 flat angles C4'-P-C4' energy: -132.603 flat angles P-C4'-P energy: -81.236 tors. eta vs tors. theta energy: -146.960 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: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2754.636468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.636468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2756.577801 (E_RNA) where: Base-Base interactions energy: -1918.690 where: short stacking energy: -783.313 Base-Backbone interact. energy: -6.569 local terms energy: -831.319013 where: bonds (distance) C4'-P energy: -149.985 bonds (distance) P-C4' energy: -163.389 flat angles C4'-P-C4' energy: -177.510 flat angles P-C4'-P energy: -113.351 tors. eta vs tors. theta energy: -227.084 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: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2609.934194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.934194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.182783 (E_RNA) where: Base-Base interactions energy: -1803.919 where: short stacking energy: -756.205 Base-Backbone interact. energy: -3.927 local terms energy: -804.337529 where: bonds (distance) C4'-P energy: -141.750 bonds (distance) P-C4' energy: -152.351 flat angles C4'-P-C4' energy: -172.933 flat angles P-C4'-P energy: -109.395 tors. eta vs tors. theta energy: -227.909 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2537.540159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.540159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.245066 (E_RNA) where: Base-Base interactions energy: -1754.040 where: short stacking energy: -750.448 Base-Backbone interact. energy: -3.138 local terms energy: -783.067570 where: bonds (distance) C4'-P energy: -141.951 bonds (distance) P-C4' energy: -151.433 flat angles C4'-P-C4' energy: -159.011 flat angles P-C4'-P energy: -116.487 tors. eta vs tors. theta energy: -214.185 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: 4, replica: 8 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -2368.069703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.069703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.554358 (E_RNA) where: Base-Base interactions energy: -1643.892 where: short stacking energy: -701.567 Base-Backbone interact. energy: -1.351 local terms energy: -725.310849 where: bonds (distance) C4'-P energy: -139.549 bonds (distance) P-C4' energy: -133.242 flat angles C4'-P-C4' energy: -160.090 flat angles P-C4'-P energy: -94.779 tors. eta vs tors. theta energy: -197.650 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -2289.888706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.888706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.781077 (E_RNA) where: Base-Base interactions energy: -1568.165 where: short stacking energy: -653.904 Base-Backbone interact. energy: -1.248 local terms energy: -724.367500 where: bonds (distance) C4'-P energy: -116.022 bonds (distance) P-C4' energy: -149.572 flat angles C4'-P-C4' energy: -164.647 flat angles P-C4'-P energy: -106.318 tors. eta vs tors. theta energy: -187.808 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -2118.185253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.185253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.553842 (E_RNA) where: Base-Base interactions energy: -1456.911 where: short stacking energy: -609.762 Base-Backbone interact. energy: -5.792 local terms energy: -657.850660 where: bonds (distance) C4'-P energy: -117.885 bonds (distance) P-C4' energy: -127.395 flat angles C4'-P-C4' energy: -152.000 flat angles P-C4'-P energy: -97.989 tors. eta vs tors. theta energy: -162.581 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -2126.852242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.852242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.626528 (E_RNA) where: Base-Base interactions energy: -1466.964 where: short stacking energy: -586.751 Base-Backbone interact. energy: 0.813 local terms energy: -663.474880 where: bonds (distance) C4'-P energy: -126.345 bonds (distance) P-C4' energy: -130.494 flat angles C4'-P-C4' energy: -149.916 flat angles P-C4'-P energy: -93.034 tors. eta vs tors. theta energy: -163.686 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: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -2055.096470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.096470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.043347 (E_RNA) where: Base-Base interactions energy: -1404.138 where: short stacking energy: -565.876 Base-Backbone interact. energy: 0.590 local terms energy: -654.495130 where: bonds (distance) C4'-P energy: -123.815 bonds (distance) P-C4' energy: -140.303 flat angles C4'-P-C4' energy: -145.517 flat angles P-C4'-P energy: -91.471 tors. eta vs tors. theta energy: -153.389 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: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1974.021094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.021094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.137041 (E_RNA) where: Base-Base interactions energy: -1377.358 where: short stacking energy: -567.675 Base-Backbone interact. energy: 4.280 local terms energy: -605.059445 where: bonds (distance) C4'-P energy: -113.086 bonds (distance) P-C4' energy: -110.742 flat angles C4'-P-C4' energy: -137.352 flat angles P-C4'-P energy: -97.812 tors. eta vs tors. theta energy: -146.067 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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1863.245026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.245026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.251946 (E_RNA) where: Base-Base interactions energy: -1323.120 where: short stacking energy: -550.080 Base-Backbone interact. energy: -2.352 local terms energy: -539.780104 where: bonds (distance) C4'-P energy: -110.504 bonds (distance) P-C4' energy: -113.164 flat angles C4'-P-C4' energy: -113.519 flat angles P-C4'-P energy: -59.089 tors. eta vs tors. theta energy: -143.504 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: 1, replica: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2716.896599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.896599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.516503 (E_RNA) where: Base-Base interactions energy: -1910.085 where: short stacking energy: -793.924 Base-Backbone interact. energy: -4.258 local terms energy: -804.173986 where: bonds (distance) C4'-P energy: -153.608 bonds (distance) P-C4' energy: -150.815 flat angles C4'-P-C4' energy: -171.070 flat angles P-C4'-P energy: -95.177 tors. eta vs tors. theta energy: -233.504 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2591.725446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.725446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.337019 (E_RNA) where: Base-Base interactions energy: -1784.621 where: short stacking energy: -769.214 Base-Backbone interact. energy: -4.299 local terms energy: -804.416499 where: bonds (distance) C4'-P energy: -153.781 bonds (distance) P-C4' energy: -151.883 flat angles C4'-P-C4' energy: -158.835 flat angles P-C4'-P energy: -106.642 tors. eta vs tors. theta energy: -233.276 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2503.472205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.472205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.972158 (E_RNA) where: Base-Base interactions energy: -1742.631 where: short stacking energy: -734.229 Base-Backbone interact. energy: -2.052 local terms energy: -760.288890 where: bonds (distance) C4'-P energy: -142.032 bonds (distance) P-C4' energy: -128.471 flat angles C4'-P-C4' energy: -156.884 flat angles P-C4'-P energy: -115.365 tors. eta vs tors. theta energy: -217.537 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: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -2345.596092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.596092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.469459 (E_RNA) where: Base-Base interactions energy: -1628.309 where: short stacking energy: -686.896 Base-Backbone interact. energy: -2.266 local terms energy: -716.894347 where: bonds (distance) C4'-P energy: -126.052 bonds (distance) P-C4' energy: -143.899 flat angles C4'-P-C4' energy: -160.727 flat angles P-C4'-P energy: -100.085 tors. eta vs tors. theta energy: -186.132 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: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -2303.665270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.665270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.723342 (E_RNA) where: Base-Base interactions energy: -1588.045 where: short stacking energy: -636.241 Base-Backbone interact. energy: -2.446 local terms energy: -716.232189 where: bonds (distance) C4'-P energy: -125.736 bonds (distance) P-C4' energy: -142.436 flat angles C4'-P-C4' energy: -154.175 flat angles P-C4'-P energy: -111.874 tors. eta vs tors. theta energy: -182.011 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -2163.449974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.449974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.196597 (E_RNA) where: Base-Base interactions energy: -1495.333 where: short stacking energy: -607.715 Base-Backbone interact. energy: -1.156 local terms energy: -669.707506 where: bonds (distance) C4'-P energy: -138.955 bonds (distance) P-C4' energy: -141.560 flat angles C4'-P-C4' energy: -149.066 flat angles P-C4'-P energy: -99.953 tors. eta vs tors. theta energy: -140.173 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -2125.598106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.598106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.585748 (E_RNA) where: Base-Base interactions energy: -1466.105 where: short stacking energy: -629.087 Base-Backbone interact. energy: -4.790 local terms energy: -657.690473 where: bonds (distance) C4'-P energy: -112.470 bonds (distance) P-C4' energy: -146.185 flat angles C4'-P-C4' energy: -134.289 flat angles P-C4'-P energy: -100.425 tors. eta vs tors. theta energy: -164.322 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: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -2043.006921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.006921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.519096 (E_RNA) where: Base-Base interactions energy: -1435.998 where: short stacking energy: -600.504 Base-Backbone interact. energy: -3.378 local terms energy: -605.143469 where: bonds (distance) C4'-P energy: -110.143 bonds (distance) P-C4' energy: -116.534 flat angles C4'-P-C4' energy: -138.906 flat angles P-C4'-P energy: -86.249 tors. eta vs tors. theta energy: -153.312 Dist. restrs. and SS energy: 1.512 (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: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1990.504524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.504524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.059477 (E_RNA) where: Base-Base interactions energy: -1373.316 where: short stacking energy: -540.332 Base-Backbone interact. energy: -2.082 local terms energy: -618.661346 where: bonds (distance) C4'-P energy: -125.072 bonds (distance) P-C4' energy: -129.952 flat angles C4'-P-C4' energy: -122.535 flat angles P-C4'-P energy: -93.898 tors. eta vs tors. theta energy: -147.204 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1896.959935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.959935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.782493 (E_RNA) where: Base-Base interactions energy: -1323.785 where: short stacking energy: -533.749 Base-Backbone interact. energy: -0.379 local terms energy: -576.619172 where: bonds (distance) C4'-P energy: -109.386 bonds (distance) P-C4' energy: -114.896 flat angles C4'-P-C4' energy: -123.504 flat angles P-C4'-P energy: -80.431 tors. eta vs tors. theta energy: -148.402 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2718.951238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.951238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.087471 (E_RNA) where: Base-Base interactions energy: -1888.886 where: short stacking energy: -797.235 Base-Backbone interact. energy: -8.001 local terms energy: -824.200986 where: bonds (distance) C4'-P energy: -145.220 bonds (distance) P-C4' energy: -143.058 flat angles C4'-P-C4' energy: -181.025 flat angles P-C4'-P energy: -123.414 tors. eta vs tors. theta energy: -231.484 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: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2607.786460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.786460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2609.742819 (E_RNA) where: Base-Base interactions energy: -1825.848 where: short stacking energy: -753.377 Base-Backbone interact. energy: 0.245 local terms energy: -784.139440 where: bonds (distance) C4'-P energy: -142.241 bonds (distance) P-C4' energy: -141.018 flat angles C4'-P-C4' energy: -158.689 flat angles P-C4'-P energy: -119.371 tors. eta vs tors. theta energy: -222.820 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -2494.892994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.892994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.313956 (E_RNA) where: Base-Base interactions energy: -1718.654 where: short stacking energy: -701.544 Base-Backbone interact. energy: -4.937 local terms energy: -772.722415 where: bonds (distance) C4'-P energy: -139.125 bonds (distance) P-C4' energy: -144.719 flat angles C4'-P-C4' energy: -166.779 flat angles P-C4'-P energy: -117.942 tors. eta vs tors. theta energy: -204.157 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -2390.577231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.577231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.420192 (E_RNA) where: Base-Base interactions energy: -1663.231 where: short stacking energy: -692.252 Base-Backbone interact. energy: -2.678 local terms energy: -726.511291 where: bonds (distance) C4'-P energy: -127.976 bonds (distance) P-C4' energy: -110.546 flat angles C4'-P-C4' energy: -172.630 flat angles P-C4'-P energy: -114.110 tors. eta vs tors. theta energy: -201.250 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: 5, replica: 4 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -2294.012377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.012377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.930112 (E_RNA) where: Base-Base interactions energy: -1612.256 where: short stacking energy: -698.391 Base-Backbone interact. energy: 0.235 local terms energy: -683.909214 where: bonds (distance) C4'-P energy: -122.422 bonds (distance) P-C4' energy: -133.332 flat angles C4'-P-C4' energy: -143.887 flat angles P-C4'-P energy: -91.235 tors. eta vs tors. theta energy: -193.034 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -2222.314849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.314849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.962593 (E_RNA) where: Base-Base interactions energy: -1565.954 where: short stacking energy: -642.273 Base-Backbone interact. energy: 5.802 local terms energy: -664.810479 where: bonds (distance) C4'-P energy: -108.736 bonds (distance) P-C4' energy: -134.052 flat angles C4'-P-C4' energy: -150.360 flat angles P-C4'-P energy: -95.781 tors. eta vs tors. theta energy: -175.882 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: 7, replica: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -2105.133932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.133932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.839610 (E_RNA) where: Base-Base interactions energy: -1481.780 where: short stacking energy: -599.275 Base-Backbone interact. energy: 1.165 local terms energy: -627.224390 where: bonds (distance) C4'-P energy: -126.457 bonds (distance) P-C4' energy: -101.606 flat angles C4'-P-C4' energy: -143.724 flat angles P-C4'-P energy: -86.688 tors. eta vs tors. theta energy: -168.749 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -2015.263324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.263324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.267063 (E_RNA) where: Base-Base interactions energy: -1422.280 where: short stacking energy: -584.531 Base-Backbone interact. energy: 4.231 local terms energy: -604.217201 where: bonds (distance) C4'-P energy: -109.203 bonds (distance) P-C4' energy: -126.563 flat angles C4'-P-C4' energy: -137.304 flat angles P-C4'-P energy: -71.113 tors. eta vs tors. theta energy: -160.034 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: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1979.513688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.513688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.479086 (E_RNA) where: Base-Base interactions energy: -1386.336 where: short stacking energy: -562.606 Base-Backbone interact. energy: -1.995 local terms energy: -596.147877 where: bonds (distance) C4'-P energy: -123.729 bonds (distance) P-C4' energy: -109.755 flat angles C4'-P-C4' energy: -129.935 flat angles P-C4'-P energy: -90.487 tors. eta vs tors. theta energy: -142.242 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1914.033210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.033210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.832687 (E_RNA) where: Base-Base interactions energy: -1348.450 where: short stacking energy: -553.733 Base-Backbone interact. energy: -0.236 local terms energy: -568.147032 where: bonds (distance) C4'-P energy: -93.418 bonds (distance) P-C4' energy: -111.271 flat angles C4'-P-C4' energy: -131.794 flat angles P-C4'-P energy: -79.151 tors. eta vs tors. theta energy: -152.513 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: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2727.775180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.775180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.256377 (E_RNA) where: Base-Base interactions energy: -1917.296 where: short stacking energy: -795.567 Base-Backbone interact. energy: -6.449 local terms energy: -805.512108 where: bonds (distance) C4'-P energy: -146.768 bonds (distance) P-C4' energy: -152.104 flat angles C4'-P-C4' energy: -168.936 flat angles P-C4'-P energy: -109.852 tors. eta vs tors. theta energy: -227.852 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: 2, replica: 6 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2609.639028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.639028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.038875 (E_RNA) where: Base-Base interactions energy: -1815.228 where: short stacking energy: -772.635 Base-Backbone interact. energy: -5.325 local terms energy: -790.485889 where: bonds (distance) C4'-P energy: -137.373 bonds (distance) P-C4' energy: -143.816 flat angles C4'-P-C4' energy: -173.120 flat angles P-C4'-P energy: -116.881 tors. eta vs tors. theta energy: -219.297 Dist. restrs. and SS energy: 1.400 (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: 3 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -2519.398268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.398268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.055679 (E_RNA) where: Base-Base interactions energy: -1737.280 where: short stacking energy: -702.226 Base-Backbone interact. energy: -3.123 local terms energy: -780.653183 where: bonds (distance) C4'-P energy: -154.266 bonds (distance) P-C4' energy: -142.136 flat angles C4'-P-C4' energy: -169.683 flat angles P-C4'-P energy: -110.610 tors. eta vs tors. theta energy: -203.959 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -2426.217671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2426.217671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.306828 (E_RNA) where: Base-Base interactions energy: -1680.334 where: short stacking energy: -723.829 Base-Backbone interact. energy: -0.916 local terms energy: -747.056844 where: bonds (distance) C4'-P energy: -141.367 bonds (distance) P-C4' energy: -139.608 flat angles C4'-P-C4' energy: -151.208 flat angles P-C4'-P energy: -102.695 tors. eta vs tors. theta energy: -212.179 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -2276.498823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.498823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.887243 (E_RNA) where: Base-Base interactions energy: -1589.062 where: short stacking energy: -676.074 Base-Backbone interact. energy: 1.413 local terms energy: -690.237838 where: bonds (distance) C4'-P energy: -141.073 bonds (distance) P-C4' energy: -122.664 flat angles C4'-P-C4' energy: -147.195 flat angles P-C4'-P energy: -83.519 tors. eta vs tors. theta energy: -195.787 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -2263.568759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.568759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.333409 (E_RNA) where: Base-Base interactions energy: -1564.453 where: short stacking energy: -643.192 Base-Backbone interact. energy: -2.969 local terms energy: -698.911713 where: bonds (distance) C4'-P energy: -141.492 bonds (distance) P-C4' energy: -121.167 flat angles C4'-P-C4' energy: -156.435 flat angles P-C4'-P energy: -94.756 tors. eta vs tors. theta energy: -185.062 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: 7 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -2147.572703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.572703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.481146 (E_RNA) where: Base-Base interactions energy: -1493.833 where: short stacking energy: -626.220 Base-Backbone interact. energy: 2.145 local terms energy: -658.793236 where: bonds (distance) C4'-P energy: -127.254 bonds (distance) P-C4' energy: -139.725 flat angles C4'-P-C4' energy: -141.422 flat angles P-C4'-P energy: -81.651 tors. eta vs tors. theta energy: -168.740 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -2088.168782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.168782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.815355 (E_RNA) where: Base-Base interactions energy: -1465.062 where: short stacking energy: -589.858 Base-Backbone interact. energy: -0.312 local terms energy: -626.441985 where: bonds (distance) C4'-P energy: -127.980 bonds (distance) P-C4' energy: -128.334 flat angles C4'-P-C4' energy: -121.163 flat angles P-C4'-P energy: -93.912 tors. eta vs tors. theta energy: -155.053 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1975.152243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.152243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.620657 (E_RNA) where: Base-Base interactions energy: -1383.516 where: short stacking energy: -563.342 Base-Backbone interact. energy: -3.035 local terms energy: -593.070264 where: bonds (distance) C4'-P energy: -94.705 bonds (distance) P-C4' energy: -137.712 flat angles C4'-P-C4' energy: -123.673 flat angles P-C4'-P energy: -86.095 tors. eta vs tors. theta energy: -150.885 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: 10, replica: 2 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1884.036750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.036750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.282843 (E_RNA) where: Base-Base interactions energy: -1308.894 where: short stacking energy: -519.824 Base-Backbone interact. energy: -0.263 local terms energy: -579.125342 where: bonds (distance) C4'-P energy: -109.757 bonds (distance) P-C4' energy: -131.616 flat angles C4'-P-C4' energy: -125.549 flat angles P-C4'-P energy: -84.522 tors. eta vs tors. theta energy: -127.681 Dist. restrs. and SS energy: 4.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2715.418921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.418921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.539211 (E_RNA) where: Base-Base interactions energy: -1917.207 where: short stacking energy: -794.113 Base-Backbone interact. energy: -7.476 local terms energy: -792.856365 where: bonds (distance) C4'-P energy: -143.987 bonds (distance) P-C4' energy: -147.259 flat angles C4'-P-C4' energy: -161.454 flat angles P-C4'-P energy: -118.637 tors. eta vs tors. theta energy: -221.520 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2644.260642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.260642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.022872 (E_RNA) where: Base-Base interactions energy: -1838.585 where: short stacking energy: -769.480 Base-Backbone interact. energy: -5.754 local terms energy: -801.683110 where: bonds (distance) C4'-P energy: -129.449 bonds (distance) P-C4' energy: -146.316 flat angles C4'-P-C4' energy: -172.226 flat angles P-C4'-P energy: -132.076 tors. eta vs tors. theta energy: -221.616 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2472.356049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2472.356049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.883532 (E_RNA) where: Base-Base interactions energy: -1737.322 where: short stacking energy: -708.137 Base-Backbone interact. energy: 0.610 local terms energy: -737.171746 where: bonds (distance) C4'-P energy: -121.166 bonds (distance) P-C4' energy: -144.154 flat angles C4'-P-C4' energy: -153.022 flat angles P-C4'-P energy: -113.682 tors. eta vs tors. theta energy: -205.147 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -2436.171044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.171044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.425091 (E_RNA) where: Base-Base interactions energy: -1686.345 where: short stacking energy: -708.186 Base-Backbone interact. energy: -4.108 local terms energy: -748.971905 where: bonds (distance) C4'-P energy: -138.381 bonds (distance) P-C4' energy: -137.126 flat angles C4'-P-C4' energy: -146.106 flat angles P-C4'-P energy: -114.270 tors. eta vs tors. theta energy: -213.089 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -2272.092994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.092994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.432254 (E_RNA) where: Base-Base interactions energy: -1568.881 where: short stacking energy: -653.957 Base-Backbone interact. energy: -4.028 local terms energy: -700.523649 where: bonds (distance) C4'-P energy: -135.573 bonds (distance) P-C4' energy: -110.854 flat angles C4'-P-C4' energy: -164.726 flat angles P-C4'-P energy: -103.848 tors. eta vs tors. theta energy: -185.522 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -2187.945780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.945780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.720036 (E_RNA) where: Base-Base interactions energy: -1516.497 where: short stacking energy: -613.051 Base-Backbone interact. energy: -4.020 local terms energy: -672.203525 where: bonds (distance) C4'-P energy: -116.054 bonds (distance) P-C4' energy: -145.230 flat angles C4'-P-C4' energy: -132.805 flat angles P-C4'-P energy: -99.277 tors. eta vs tors. theta energy: -178.838 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: 7, replica: 7 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -2127.017661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.017661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.469762 (E_RNA) where: Base-Base interactions energy: -1447.023 where: short stacking energy: -586.023 Base-Backbone interact. energy: -3.814 local terms energy: -678.633342 where: bonds (distance) C4'-P energy: -144.663 bonds (distance) P-C4' energy: -115.685 flat angles C4'-P-C4' energy: -164.659 flat angles P-C4'-P energy: -100.673 tors. eta vs tors. theta energy: -152.954 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -2052.237450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.237450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.651739 (E_RNA) where: Base-Base interactions energy: -1418.922 where: short stacking energy: -573.688 Base-Backbone interact. energy: -0.100 local terms energy: -635.630264 where: bonds (distance) C4'-P energy: -129.901 bonds (distance) P-C4' energy: -127.777 flat angles C4'-P-C4' energy: -141.924 flat angles P-C4'-P energy: -91.568 tors. eta vs tors. theta energy: -144.460 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: 9, replica: 9 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -2012.688040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.688040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.044153 (E_RNA) where: Base-Base interactions energy: -1403.392 where: short stacking energy: -565.323 Base-Backbone interact. energy: 1.090 local terms energy: -612.741529 where: bonds (distance) C4'-P energy: -110.123 bonds (distance) P-C4' energy: -134.227 flat angles C4'-P-C4' energy: -139.339 flat angles P-C4'-P energy: -76.242 tors. eta vs tors. theta energy: -152.810 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1879.552517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.552517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.598093 (E_RNA) where: Base-Base interactions energy: -1335.567 where: short stacking energy: -542.561 Base-Backbone interact. energy: 3.262 local terms energy: -550.293596 where: bonds (distance) C4'-P energy: -98.187 bonds (distance) P-C4' energy: -107.206 flat angles C4'-P-C4' energy: -118.998 flat angles P-C4'-P energy: -93.353 tors. eta vs tors. theta energy: -132.549 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: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2723.494080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.494080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.909908 (E_RNA) where: Base-Base interactions energy: -1918.456 where: short stacking energy: -776.748 Base-Backbone interact. energy: -0.003 local terms energy: -806.450976 where: bonds (distance) C4'-P energy: -147.815 bonds (distance) P-C4' energy: -156.232 flat angles C4'-P-C4' energy: -178.919 flat angles P-C4'-P energy: -99.641 tors. eta vs tors. theta energy: -223.844 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2663.020372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.020372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.922788 (E_RNA) where: Base-Base interactions energy: -1868.737 where: short stacking energy: -778.096 Base-Backbone interact. energy: -4.738 local terms energy: -790.447926 where: bonds (distance) C4'-P energy: -133.628 bonds (distance) P-C4' energy: -144.295 flat angles C4'-P-C4' energy: -168.868 flat angles P-C4'-P energy: -115.040 tors. eta vs tors. theta energy: -228.616 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. 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: -2444.658993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.658993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.738030 (E_RNA) where: Base-Base interactions energy: -1666.647 where: short stacking energy: -686.743 Base-Backbone interact. energy: -3.885 local terms energy: -776.205771 where: bonds (distance) C4'-P energy: -145.073 bonds (distance) P-C4' energy: -156.844 flat angles C4'-P-C4' energy: -169.997 flat angles P-C4'-P energy: -98.811 tors. eta vs tors. theta energy: -205.481 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: 4, replica: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -2420.623910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.623910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.827210 (E_RNA) where: Base-Base interactions energy: -1692.501 where: short stacking energy: -696.383 Base-Backbone interact. energy: 0.073 local terms energy: -730.399364 where: bonds (distance) C4'-P energy: -132.470 bonds (distance) P-C4' energy: -134.743 flat angles C4'-P-C4' energy: -154.745 flat angles P-C4'-P energy: -109.737 tors. eta vs tors. theta energy: -198.704 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -2271.025383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.025383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.489723 (E_RNA) where: Base-Base interactions energy: -1579.234 where: short stacking energy: -652.048 Base-Backbone interact. energy: -4.503 local terms energy: -690.752867 where: bonds (distance) C4'-P energy: -111.444 bonds (distance) P-C4' energy: -136.680 flat angles C4'-P-C4' energy: -146.790 flat angles P-C4'-P energy: -108.783 tors. eta vs tors. theta energy: -187.056 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: 6, replica: 7 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -2216.280976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.280976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.976683 (E_RNA) where: Base-Base interactions energy: -1545.781 where: short stacking energy: -613.212 Base-Backbone interact. energy: -1.003 local terms energy: -672.192736 where: bonds (distance) C4'-P energy: -142.335 bonds (distance) P-C4' energy: -122.826 flat angles C4'-P-C4' energy: -142.974 flat angles P-C4'-P energy: -95.198 tors. eta vs tors. theta energy: -168.859 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: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -2110.852617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.852617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.054834 (E_RNA) where: Base-Base interactions energy: -1479.750 where: short stacking energy: -589.602 Base-Backbone interact. energy: -3.452 local terms energy: -630.852374 where: bonds (distance) C4'-P energy: -114.291 bonds (distance) P-C4' energy: -120.829 flat angles C4'-P-C4' energy: -151.696 flat angles P-C4'-P energy: -92.977 tors. eta vs tors. theta energy: -151.060 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -2001.589294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.589294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.083872 (E_RNA) where: Base-Base interactions energy: -1381.152 where: short stacking energy: -557.070 Base-Backbone interact. energy: -4.702 local terms energy: -619.229217 where: bonds (distance) C4'-P energy: -129.806 bonds (distance) P-C4' energy: -120.275 flat angles C4'-P-C4' energy: -136.502 flat angles P-C4'-P energy: -90.910 tors. eta vs tors. theta energy: -141.736 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: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1982.809850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.809850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.966756 (E_RNA) where: Base-Base interactions energy: -1381.373 where: short stacking energy: -574.628 Base-Backbone interact. energy: 4.128 local terms energy: -609.721506 where: bonds (distance) C4'-P energy: -112.656 bonds (distance) P-C4' energy: -103.365 flat angles C4'-P-C4' energy: -139.276 flat angles P-C4'-P energy: -91.966 tors. eta vs tors. theta energy: -162.460 Dist. restrs. and SS energy: 4.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1908.259826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.259826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.502168 (E_RNA) where: Base-Base interactions energy: -1338.412 where: short stacking energy: -542.682 Base-Backbone interact. energy: -1.534 local terms energy: -575.556344 where: bonds (distance) C4'-P energy: -111.573 bonds (distance) P-C4' energy: -110.562 flat angles C4'-P-C4' energy: -139.852 flat angles P-C4'-P energy: -76.406 tors. eta vs tors. theta energy: -137.164 Dist. restrs. and SS energy: 7.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2727.811904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.811904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.586924 (E_RNA) where: Base-Base interactions energy: -1919.050 where: short stacking energy: -805.342 Base-Backbone interact. energy: -2.593 local terms energy: -807.944687 where: bonds (distance) C4'-P energy: -157.114 bonds (distance) P-C4' energy: -153.013 flat angles C4'-P-C4' energy: -171.893 flat angles P-C4'-P energy: -101.971 tors. eta vs tors. theta energy: -223.954 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2645.739412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.739412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.255140 (E_RNA) where: Base-Base interactions energy: -1839.331 where: short stacking energy: -797.767 Base-Backbone interact. energy: -2.028 local terms energy: -805.896397 where: bonds (distance) C4'-P energy: -143.028 bonds (distance) P-C4' energy: -155.214 flat angles C4'-P-C4' energy: -166.747 flat angles P-C4'-P energy: -109.257 tors. eta vs tors. theta energy: -231.651 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: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2518.090995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.090995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.879480 (E_RNA) where: Base-Base interactions energy: -1745.788 where: short stacking energy: -723.645 Base-Backbone interact. energy: -2.197 local terms energy: -771.894796 where: bonds (distance) C4'-P energy: -130.957 bonds (distance) P-C4' energy: -157.248 flat angles C4'-P-C4' energy: -159.841 flat angles P-C4'-P energy: -102.990 tors. eta vs tors. theta energy: -220.859 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2420.231504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.231504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.878397 (E_RNA) where: Base-Base interactions energy: -1693.809 where: short stacking energy: -684.889 Base-Backbone interact. energy: -3.552 local terms energy: -724.516948 where: bonds (distance) C4'-P energy: -130.702 bonds (distance) P-C4' energy: -141.617 flat angles C4'-P-C4' energy: -162.086 flat angles P-C4'-P energy: -101.567 tors. eta vs tors. theta energy: -188.545 Dist. restrs. and SS energy: 1.647 (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: 4 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -2321.797863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.797863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.345164 (E_RNA) where: Base-Base interactions energy: -1617.851 where: short stacking energy: -658.533 Base-Backbone interact. energy: -0.718 local terms energy: -704.776987 where: bonds (distance) C4'-P energy: -129.733 bonds (distance) P-C4' energy: -143.726 flat angles C4'-P-C4' energy: -148.499 flat angles P-C4'-P energy: -100.700 tors. eta vs tors. theta energy: -182.119 Dist. restrs. and SS energy: 1.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -2207.764842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.764842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.640149 (E_RNA) where: Base-Base interactions energy: -1538.201 where: short stacking energy: -631.466 Base-Backbone interact. energy: -1.761 local terms energy: -670.677639 where: bonds (distance) C4'-P energy: -122.567 bonds (distance) P-C4' energy: -130.671 flat angles C4'-P-C4' energy: -155.651 flat angles P-C4'-P energy: -89.691 tors. eta vs tors. theta energy: -172.098 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -2162.327437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.327437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.158483 (E_RNA) where: Base-Base interactions energy: -1499.810 where: short stacking energy: -614.888 Base-Backbone interact. energy: -0.933 local terms energy: -663.415773 where: bonds (distance) C4'-P energy: -111.620 bonds (distance) P-C4' energy: -131.019 flat angles C4'-P-C4' energy: -155.421 flat angles P-C4'-P energy: -87.215 tors. eta vs tors. theta energy: -178.141 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -2053.000812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.000812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.521923 (E_RNA) where: Base-Base interactions energy: -1448.382 where: short stacking energy: -601.576 Base-Backbone interact. energy: -0.336 local terms energy: -607.804528 where: bonds (distance) C4'-P energy: -95.024 bonds (distance) P-C4' energy: -109.259 flat angles C4'-P-C4' energy: -146.089 flat angles P-C4'-P energy: -83.778 tors. eta vs tors. theta energy: -173.654 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1957.916271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.916271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.967998 (E_RNA) where: Base-Base interactions energy: -1355.448 where: short stacking energy: -545.351 Base-Backbone interact. energy: -3.079 local terms energy: -602.440908 where: bonds (distance) C4'-P energy: -98.726 bonds (distance) P-C4' energy: -142.085 flat angles C4'-P-C4' energy: -126.369 flat angles P-C4'-P energy: -75.284 tors. eta vs tors. theta energy: -159.978 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: 10, replica: 2 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1894.766609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.766609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.588174 (E_RNA) where: Base-Base interactions energy: -1359.402 where: short stacking energy: -533.626 Base-Backbone interact. energy: -0.777 local terms energy: -539.408961 where: bonds (distance) C4'-P energy: -113.733 bonds (distance) P-C4' energy: -115.586 flat angles C4'-P-C4' energy: -126.685 flat angles P-C4'-P energy: -56.404 tors. eta vs tors. theta energy: -127.001 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: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2716.854175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2716.854175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.253817 (E_RNA) where: Base-Base interactions energy: -1916.087 where: short stacking energy: -794.827 Base-Backbone interact. energy: -6.727 local terms energy: -796.440287 where: bonds (distance) C4'-P energy: -136.838 bonds (distance) P-C4' energy: -149.790 flat angles C4'-P-C4' energy: -179.503 flat angles P-C4'-P energy: -112.659 tors. eta vs tors. theta energy: -217.650 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2628.899674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.899674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.929288 (E_RNA) where: Base-Base interactions energy: -1796.595 where: short stacking energy: -745.200 Base-Backbone interact. energy: -4.772 local terms energy: -828.563030 where: bonds (distance) C4'-P energy: -156.684 bonds (distance) P-C4' energy: -146.212 flat angles C4'-P-C4' energy: -174.975 flat angles P-C4'-P energy: -125.848 tors. eta vs tors. theta energy: -224.844 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2485.887088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.887088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.380533 (E_RNA) where: Base-Base interactions energy: -1744.542 where: short stacking energy: -731.165 Base-Backbone interact. energy: -5.490 local terms energy: -737.348548 where: bonds (distance) C4'-P energy: -122.026 bonds (distance) P-C4' energy: -142.014 flat angles C4'-P-C4' energy: -158.603 flat angles P-C4'-P energy: -104.812 tors. eta vs tors. theta energy: -209.894 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: 4, replica: 8 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -2366.264142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.264142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.215141 (E_RNA) where: Base-Base interactions energy: -1648.840 where: short stacking energy: -672.147 Base-Backbone interact. energy: -1.308 local terms energy: -719.066775 where: bonds (distance) C4'-P energy: -119.500 bonds (distance) P-C4' energy: -148.804 flat angles C4'-P-C4' energy: -162.607 flat angles P-C4'-P energy: -108.822 tors. eta vs tors. theta energy: -179.334 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -2308.400583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.400583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.829114 (E_RNA) where: Base-Base interactions energy: -1602.723 where: short stacking energy: -638.789 Base-Backbone interact. energy: -1.248 local terms energy: -706.858570 where: bonds (distance) C4'-P energy: -138.603 bonds (distance) P-C4' energy: -132.722 flat angles C4'-P-C4' energy: -159.781 flat angles P-C4'-P energy: -108.788 tors. eta vs tors. theta energy: -166.964 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -2202.405589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.405589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.661833 (E_RNA) where: Base-Base interactions energy: -1512.064 where: short stacking energy: -631.518 Base-Backbone interact. energy: 1.759 local terms energy: -696.356930 where: bonds (distance) C4'-P energy: -126.690 bonds (distance) P-C4' energy: -140.168 flat angles C4'-P-C4' energy: -154.388 flat angles P-C4'-P energy: -90.461 tors. eta vs tors. theta energy: -184.650 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -2138.014212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.014212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.196106 (E_RNA) where: Base-Base interactions energy: -1500.706 where: short stacking energy: -637.603 Base-Backbone interact. energy: 2.740 local terms energy: -643.230133 where: bonds (distance) C4'-P energy: -135.872 bonds (distance) P-C4' energy: -126.908 flat angles C4'-P-C4' energy: -133.349 flat angles P-C4'-P energy: -91.772 tors. eta vs tors. theta energy: -155.328 Dist. restrs. and SS energy: 3.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -2007.222631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.222631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.554425 (E_RNA) where: Base-Base interactions energy: -1378.054 where: short stacking energy: -546.391 Base-Backbone interact. energy: 5.541 local terms energy: -638.040777 where: bonds (distance) C4'-P energy: -123.398 bonds (distance) P-C4' energy: -128.535 flat angles C4'-P-C4' energy: -141.654 flat angles P-C4'-P energy: -90.599 tors. eta vs tors. theta energy: -153.854 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -2023.059722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.059722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.405950 (E_RNA) where: Base-Base interactions energy: -1385.627 where: short stacking energy: -580.515 Base-Backbone interact. energy: -2.021 local terms energy: -640.758394 where: bonds (distance) C4'-P energy: -123.637 bonds (distance) P-C4' energy: -132.839 flat angles C4'-P-C4' energy: -151.079 flat angles P-C4'-P energy: -82.687 tors. eta vs tors. theta energy: -150.517 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1870.386176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.386176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.487329 (E_RNA) where: Base-Base interactions energy: -1317.552 where: short stacking energy: -528.361 Base-Backbone interact. energy: -0.430 local terms energy: -555.505328 where: bonds (distance) C4'-P energy: -117.083 bonds (distance) P-C4' energy: -113.517 flat angles C4'-P-C4' energy: -121.529 flat angles P-C4'-P energy: -85.238 tors. eta vs tors. theta energy: -118.138 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2712.104727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.104727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.112439 (E_RNA) where: Base-Base interactions energy: -1916.746 where: short stacking energy: -782.606 Base-Backbone interact. energy: -5.735 local terms energy: -792.631572 where: bonds (distance) C4'-P energy: -144.875 bonds (distance) P-C4' energy: -148.317 flat angles C4'-P-C4' energy: -179.962 flat angles P-C4'-P energy: -92.416 tors. eta vs tors. theta energy: -227.062 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: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2604.212418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.212418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.478538 (E_RNA) where: Base-Base interactions energy: -1803.379 where: short stacking energy: -765.829 Base-Backbone interact. energy: -0.134 local terms energy: -802.966302 where: bonds (distance) C4'-P energy: -141.979 bonds (distance) P-C4' energy: -155.166 flat angles C4'-P-C4' energy: -177.217 flat angles P-C4'-P energy: -106.066 tors. eta vs tors. theta energy: -222.538 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: 3, replica: 3 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2508.931427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.931427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.205572 (E_RNA) where: Base-Base interactions energy: -1723.097 where: short stacking energy: -718.338 Base-Backbone interact. energy: -4.020 local terms energy: -784.088056 where: bonds (distance) C4'-P energy: -142.795 bonds (distance) P-C4' energy: -150.543 flat angles C4'-P-C4' energy: -156.287 flat angles P-C4'-P energy: -114.003 tors. eta vs tors. theta energy: -220.460 Dist. restrs. and SS energy: 2.274 (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: 8 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2424.810742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.810742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.753645 (E_RNA) where: Base-Base interactions energy: -1679.949 where: short stacking energy: -719.435 Base-Backbone interact. energy: -5.961 local terms energy: -740.843300 where: bonds (distance) C4'-P energy: -138.092 bonds (distance) P-C4' energy: -131.615 flat angles C4'-P-C4' energy: -150.152 flat angles P-C4'-P energy: -110.707 tors. eta vs tors. theta energy: -210.278 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: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -2285.494045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.494045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.619003 (E_RNA) where: Base-Base interactions energy: -1583.462 where: short stacking energy: -670.210 Base-Backbone interact. energy: -3.428 local terms energy: -702.728898 where: bonds (distance) C4'-P energy: -132.803 bonds (distance) P-C4' energy: -125.336 flat angles C4'-P-C4' energy: -160.721 flat angles P-C4'-P energy: -96.123 tors. eta vs tors. theta energy: -187.746 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: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -2230.007590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.007590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.503703 (E_RNA) where: Base-Base interactions energy: -1535.610 where: short stacking energy: -622.191 Base-Backbone interact. energy: -4.336 local terms energy: -692.557065 where: bonds (distance) C4'-P energy: -146.703 bonds (distance) P-C4' energy: -140.539 flat angles C4'-P-C4' energy: -144.519 flat angles P-C4'-P energy: -87.482 tors. eta vs tors. theta energy: -173.314 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: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -2129.998826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.998826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.302734 (E_RNA) where: Base-Base interactions energy: -1493.330 where: short stacking energy: -607.142 Base-Backbone interact. energy: -3.839 local terms energy: -634.133780 where: bonds (distance) C4'-P energy: -113.846 bonds (distance) P-C4' energy: -110.826 flat angles C4'-P-C4' energy: -146.480 flat angles P-C4'-P energy: -98.439 tors. eta vs tors. theta energy: -164.544 Dist. restrs. and SS energy: 1.304 (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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -2012.031727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.031727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.754629 (E_RNA) where: Base-Base interactions energy: -1399.521 where: short stacking energy: -592.482 Base-Backbone interact. energy: -0.579 local terms energy: -615.655123 where: bonds (distance) C4'-P energy: -129.132 bonds (distance) P-C4' energy: -120.593 flat angles C4'-P-C4' energy: -140.704 flat angles P-C4'-P energy: -82.029 tors. eta vs tors. theta energy: -143.196 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: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1977.770449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.770449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.362759 (E_RNA) where: Base-Base interactions energy: -1393.198 where: short stacking energy: -560.606 Base-Backbone interact. energy: 2.070 local terms energy: -589.235212 where: bonds (distance) C4'-P energy: -102.600 bonds (distance) P-C4' energy: -106.695 flat angles C4'-P-C4' energy: -131.017 flat angles P-C4'-P energy: -84.072 tors. eta vs tors. theta energy: -164.851 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1931.125027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.125027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.193544 (E_RNA) where: Base-Base interactions energy: -1332.039 where: short stacking energy: -519.941 Base-Backbone interact. energy: 1.479 local terms energy: -607.633027 where: bonds (distance) C4'-P energy: -118.937 bonds (distance) P-C4' energy: -130.631 flat angles C4'-P-C4' energy: -123.608 flat angles P-C4'-P energy: -87.696 tors. eta vs tors. theta energy: -146.760 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: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -2719.240849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.240849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.546736 (E_RNA) where: Base-Base interactions energy: -1928.265 where: short stacking energy: -802.462 Base-Backbone interact. energy: -8.171 local terms energy: -784.110787 where: bonds (distance) C4'-P energy: -132.575 bonds (distance) P-C4' energy: -153.578 flat angles C4'-P-C4' energy: -171.503 flat angles P-C4'-P energy: -99.128 tors. eta vs tors. theta energy: -227.327 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2624.915531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.915531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.003382 (E_RNA) where: Base-Base interactions energy: -1828.230 where: short stacking energy: -751.548 Base-Backbone interact. energy: -5.806 local terms energy: -791.967436 where: bonds (distance) C4'-P energy: -153.512 bonds (distance) P-C4' energy: -144.517 flat angles C4'-P-C4' energy: -166.392 flat angles P-C4'-P energy: -116.638 tors. eta vs tors. theta energy: -210.910 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: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2439.067017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.067017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.703203 (E_RNA) where: Base-Base interactions energy: -1690.511 where: short stacking energy: -696.239 Base-Backbone interact. energy: 0.817 local terms energy: -751.009553 where: bonds (distance) C4'-P energy: -135.318 bonds (distance) P-C4' energy: -142.452 flat angles C4'-P-C4' energy: -162.579 flat angles P-C4'-P energy: -108.647 tors. eta vs tors. theta energy: -202.013 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2398.993331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.993331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.547652 (E_RNA) where: Base-Base interactions energy: -1657.790 where: short stacking energy: -700.825 Base-Backbone interact. energy: -2.869 local terms energy: -739.888874 where: bonds (distance) C4'-P energy: -133.782 bonds (distance) P-C4' energy: -137.387 flat angles C4'-P-C4' energy: -160.552 flat angles P-C4'-P energy: -104.489 tors. eta vs tors. theta energy: -203.679 Dist. restrs. and SS energy: 1.554 (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: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -2322.374098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.374098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.093637 (E_RNA) where: Base-Base interactions energy: -1644.242 where: short stacking energy: -680.372 Base-Backbone interact. energy: -2.598 local terms energy: -677.253734 where: bonds (distance) C4'-P energy: -131.437 bonds (distance) P-C4' energy: -106.916 flat angles C4'-P-C4' energy: -153.222 flat angles P-C4'-P energy: -102.560 tors. eta vs tors. theta energy: -183.117 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: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -2258.380552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.380552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.285254 (E_RNA) where: Base-Base interactions energy: -1598.303 where: short stacking energy: -665.984 Base-Backbone interact. energy: -1.550 local terms energy: -663.432058 where: bonds (distance) C4'-P energy: -113.426 bonds (distance) P-C4' energy: -126.846 flat angles C4'-P-C4' energy: -149.190 flat angles P-C4'-P energy: -101.332 tors. eta vs tors. theta energy: -172.638 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -2122.779947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.779947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.736120 (E_RNA) where: Base-Base interactions energy: -1458.622 where: short stacking energy: -616.467 Base-Backbone interact. energy: -1.347 local terms energy: -666.767075 where: bonds (distance) C4'-P energy: -138.394 bonds (distance) P-C4' energy: -131.969 flat angles C4'-P-C4' energy: -144.662 flat angles P-C4'-P energy: -83.684 tors. eta vs tors. theta energy: -168.058 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -2043.416994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.416994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.928432 (E_RNA) where: Base-Base interactions energy: -1410.817 where: short stacking energy: -596.683 Base-Backbone interact. energy: 2.026 local terms energy: -637.137504 where: bonds (distance) C4'-P energy: -116.842 bonds (distance) P-C4' energy: -130.516 flat angles C4'-P-C4' energy: -147.658 flat angles P-C4'-P energy: -89.049 tors. eta vs tors. theta energy: -153.073 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: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1922.654651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.654651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.675217 (E_RNA) where: Base-Base interactions energy: -1342.483 where: short stacking energy: -549.465 Base-Backbone interact. energy: 2.434 local terms energy: -586.625927 where: bonds (distance) C4'-P energy: -109.047 bonds (distance) P-C4' energy: -135.639 flat angles C4'-P-C4' energy: -112.723 flat angles P-C4'-P energy: -90.087 tors. eta vs tors. theta energy: -139.130 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: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1871.945360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.945360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.429257 (E_RNA) where: Base-Base interactions energy: -1342.298 where: short stacking energy: -545.715 Base-Backbone interact. energy: 0.810 local terms energy: -533.941608 where: bonds (distance) C4'-P energy: -94.837 bonds (distance) P-C4' energy: -118.298 flat angles C4'-P-C4' energy: -117.066 flat angles P-C4'-P energy: -63.769 tors. eta vs tors. theta energy: -139.973 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: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2708.715128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.715128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.097904 (E_RNA) where: Base-Base interactions energy: -1902.049 where: short stacking energy: -791.777 Base-Backbone interact. energy: -1.964 local terms energy: -807.084754 where: bonds (distance) C4'-P energy: -134.878 bonds (distance) P-C4' energy: -151.699 flat angles C4'-P-C4' energy: -181.774 flat angles P-C4'-P energy: -116.826 tors. eta vs tors. theta energy: -221.908 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2624.747955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.747955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.538794 (E_RNA) where: Base-Base interactions energy: -1819.495 where: short stacking energy: -761.819 Base-Backbone interact. energy: 0.455 local terms energy: -808.499459 where: bonds (distance) C4'-P energy: -145.713 bonds (distance) P-C4' energy: -146.257 flat angles C4'-P-C4' energy: -160.990 flat angles P-C4'-P energy: -126.472 tors. eta vs tors. theta energy: -229.068 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2460.732263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.732263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.679056 (E_RNA) where: Base-Base interactions energy: -1716.150 where: short stacking energy: -716.607 Base-Backbone interact. energy: -5.122 local terms energy: -742.407169 where: bonds (distance) C4'-P energy: -122.013 bonds (distance) P-C4' energy: -146.434 flat angles C4'-P-C4' energy: -155.328 flat angles P-C4'-P energy: -111.594 tors. eta vs tors. theta energy: -207.039 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -2461.510999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.510999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.450935 (E_RNA) where: Base-Base interactions energy: -1722.367 where: short stacking energy: -724.620 Base-Backbone interact. energy: -3.020 local terms energy: -738.063912 where: bonds (distance) C4'-P energy: -134.970 bonds (distance) P-C4' energy: -133.714 flat angles C4'-P-C4' energy: -170.579 flat angles P-C4'-P energy: -89.409 tors. eta vs tors. theta energy: -209.393 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -2308.807888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.807888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.757353 (E_RNA) where: Base-Base interactions energy: -1617.313 where: short stacking energy: -665.992 Base-Backbone interact. energy: 3.760 local terms energy: -698.204005 where: bonds (distance) C4'-P energy: -125.474 bonds (distance) P-C4' energy: -128.828 flat angles C4'-P-C4' energy: -160.189 flat angles P-C4'-P energy: -94.987 tors. eta vs tors. theta energy: -188.726 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -2193.533606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.533606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.086202 (E_RNA) where: Base-Base interactions energy: -1507.275 where: short stacking energy: -637.617 Base-Backbone interact. energy: -0.659 local terms energy: -688.151648 where: bonds (distance) C4'-P energy: -123.046 bonds (distance) P-C4' energy: -143.441 flat angles C4'-P-C4' energy: -157.565 flat angles P-C4'-P energy: -94.302 tors. eta vs tors. theta energy: -169.798 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -2095.380183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.380183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.444909 (E_RNA) where: Base-Base interactions energy: -1430.049 where: short stacking energy: -604.360 Base-Backbone interact. energy: -0.418 local terms energy: -667.977380 where: bonds (distance) C4'-P energy: -126.741 bonds (distance) P-C4' energy: -125.797 flat angles C4'-P-C4' energy: -156.308 flat angles P-C4'-P energy: -98.028 tors. eta vs tors. theta energy: -161.104 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: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -2053.514689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.514689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.853861 (E_RNA) where: Base-Base interactions energy: -1429.329 where: short stacking energy: -566.396 Base-Backbone interact. energy: -2.561 local terms energy: -625.963564 where: bonds (distance) C4'-P energy: -120.268 bonds (distance) P-C4' energy: -121.291 flat angles C4'-P-C4' energy: -134.095 flat angles P-C4'-P energy: -94.659 tors. eta vs tors. theta energy: -155.650 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: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1966.165379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.165379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.372081 (E_RNA) where: Base-Base interactions energy: -1363.725 where: short stacking energy: -557.467 Base-Backbone interact. energy: 0.923 local terms energy: -606.570129 where: bonds (distance) C4'-P energy: -118.202 bonds (distance) P-C4' energy: -127.466 flat angles C4'-P-C4' energy: -125.063 flat angles P-C4'-P energy: -92.502 tors. eta vs tors. theta energy: -143.337 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1905.683724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.683724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.793179 (E_RNA) where: Base-Base interactions energy: -1363.778 where: short stacking energy: -525.151 Base-Backbone interact. energy: -0.564 local terms energy: -546.450722 where: bonds (distance) C4'-P energy: -94.960 bonds (distance) P-C4' energy: -119.722 flat angles C4'-P-C4' energy: -125.321 flat angles P-C4'-P energy: -69.129 tors. eta vs tors. theta energy: -137.319 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2737.331257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.331257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.580792 (E_RNA) where: Base-Base interactions energy: -1890.184 where: short stacking energy: -777.649 Base-Backbone interact. energy: -1.010 local terms energy: -849.386753 where: bonds (distance) C4'-P energy: -167.355 bonds (distance) P-C4' energy: -151.931 flat angles C4'-P-C4' energy: -171.256 flat angles P-C4'-P energy: -120.782 tors. eta vs tors. theta energy: -238.064 Dist. restrs. and SS energy: 3.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2635.101245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.101245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.576004 (E_RNA) where: Base-Base interactions energy: -1836.217 where: short stacking energy: -787.595 Base-Backbone interact. energy: 2.086 local terms energy: -802.445435 where: bonds (distance) C4'-P energy: -134.334 bonds (distance) P-C4' energy: -155.216 flat angles C4'-P-C4' energy: -174.915 flat angles P-C4'-P energy: -113.193 tors. eta vs tors. theta energy: -224.787 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -2498.406140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.406140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.801242 (E_RNA) where: Base-Base interactions energy: -1722.083 where: short stacking energy: -743.629 Base-Backbone interact. energy: -2.894 local terms energy: -775.824466 where: bonds (distance) C4'-P energy: -144.671 bonds (distance) P-C4' energy: -145.998 flat angles C4'-P-C4' energy: -160.607 flat angles P-C4'-P energy: -104.616 tors. eta vs tors. theta energy: -219.932 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2376.743356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.743356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.374297 (E_RNA) where: Base-Base interactions energy: -1629.781 where: short stacking energy: -679.431 Base-Backbone interact. energy: -1.662 local terms energy: -746.931982 where: bonds (distance) C4'-P energy: -140.126 bonds (distance) P-C4' energy: -146.104 flat angles C4'-P-C4' energy: -157.903 flat angles P-C4'-P energy: -114.071 tors. eta vs tors. theta energy: -188.727 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -2291.780008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.780008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.200930 (E_RNA) where: Base-Base interactions energy: -1600.044 where: short stacking energy: -657.867 Base-Backbone interact. energy: -1.469 local terms energy: -692.688461 where: bonds (distance) C4'-P energy: -123.535 bonds (distance) P-C4' energy: -136.704 flat angles C4'-P-C4' energy: -144.776 flat angles P-C4'-P energy: -104.249 tors. eta vs tors. theta energy: -183.423 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: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -2199.977994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.977994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.115822 (E_RNA) where: Base-Base interactions energy: -1517.079 where: short stacking energy: -632.422 Base-Backbone interact. energy: -1.945 local terms energy: -684.091863 where: bonds (distance) C4'-P energy: -111.297 bonds (distance) P-C4' energy: -133.570 flat angles C4'-P-C4' energy: -152.405 flat angles P-C4'-P energy: -108.837 tors. eta vs tors. theta energy: -177.984 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -2103.059526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.059526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.620576 (E_RNA) where: Base-Base interactions energy: -1451.424 where: short stacking energy: -603.482 Base-Backbone interact. energy: -1.461 local terms energy: -652.736163 where: bonds (distance) C4'-P energy: -127.074 bonds (distance) P-C4' energy: -118.385 flat angles C4'-P-C4' energy: -149.922 flat angles P-C4'-P energy: -95.924 tors. eta vs tors. theta energy: -161.431 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -2107.458075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.458075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.519322 (E_RNA) where: Base-Base interactions energy: -1462.804 where: short stacking energy: -595.746 Base-Backbone interact. energy: -3.609 local terms energy: -644.105905 where: bonds (distance) C4'-P energy: -103.806 bonds (distance) P-C4' energy: -139.866 flat angles C4'-P-C4' energy: -151.436 flat angles P-C4'-P energy: -96.682 tors. eta vs tors. theta energy: -152.317 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: 9, replica: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1931.110637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.110637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.751153 (E_RNA) where: Base-Base interactions energy: -1367.094 where: short stacking energy: -541.705 Base-Backbone interact. energy: -2.549 local terms energy: -566.108316 where: bonds (distance) C4'-P energy: -87.453 bonds (distance) P-C4' energy: -126.409 flat angles C4'-P-C4' energy: -140.151 flat angles P-C4'-P energy: -85.757 tors. eta vs tors. theta energy: -126.337 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: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1904.925752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.925752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.453543 (E_RNA) where: Base-Base interactions energy: -1329.685 where: short stacking energy: -536.473 Base-Backbone interact. energy: -2.756 local terms energy: -577.012377 where: bonds (distance) C4'-P energy: -116.732 bonds (distance) P-C4' energy: -108.826 flat angles C4'-P-C4' energy: -132.750 flat angles P-C4'-P energy: -84.217 tors. eta vs tors. theta energy: -134.488 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: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2734.642701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.642701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.040554 (E_RNA) where: Base-Base interactions energy: -1901.232 where: short stacking energy: -818.023 Base-Backbone interact. energy: -7.444 local terms energy: -827.364741 where: bonds (distance) C4'-P energy: -148.067 bonds (distance) P-C4' energy: -139.071 flat angles C4'-P-C4' energy: -180.156 flat angles P-C4'-P energy: -127.072 tors. eta vs tors. theta energy: -232.998 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2608.614609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.614609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.027832 (E_RNA) where: Base-Base interactions energy: -1811.603 where: short stacking energy: -784.808 Base-Backbone interact. energy: -5.132 local terms energy: -794.292964 where: bonds (distance) C4'-P energy: -139.317 bonds (distance) P-C4' energy: -137.164 flat angles C4'-P-C4' energy: -165.100 flat angles P-C4'-P energy: -121.400 tors. eta vs tors. theta energy: -231.313 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2471.789137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.789137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.245269 (E_RNA) where: Base-Base interactions energy: -1691.001 where: short stacking energy: -707.080 Base-Backbone interact. energy: -6.245 local terms energy: -775.999412 where: bonds (distance) C4'-P energy: -136.230 bonds (distance) P-C4' energy: -148.639 flat angles C4'-P-C4' energy: -162.711 flat angles P-C4'-P energy: -117.070 tors. eta vs tors. theta energy: -211.350 Dist. restrs. and SS energy: 1.456 (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: 3 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -2433.107369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.107369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.822137 (E_RNA) where: Base-Base interactions energy: -1677.373 where: short stacking energy: -692.922 Base-Backbone interact. energy: -4.263 local terms energy: -753.185304 where: bonds (distance) C4'-P energy: -124.792 bonds (distance) P-C4' energy: -144.637 flat angles C4'-P-C4' energy: -152.750 flat angles P-C4'-P energy: -111.982 tors. eta vs tors. theta energy: -219.024 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -2294.633081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.633081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.457164 (E_RNA) where: Base-Base interactions energy: -1582.273 where: short stacking energy: -688.466 Base-Backbone interact. energy: -2.853 local terms energy: -712.330301 where: bonds (distance) C4'-P energy: -119.655 bonds (distance) P-C4' energy: -126.377 flat angles C4'-P-C4' energy: -156.586 flat angles P-C4'-P energy: -115.427 tors. eta vs tors. theta energy: -194.286 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: 6, replica: 7 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -2218.146937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.136132 (E_RNA) where: Base-Base interactions energy: -1556.810 where: short stacking energy: -643.910 Base-Backbone interact. energy: -2.448 local terms energy: -661.877737 where: bonds (distance) C4'-P energy: -134.224 bonds (distance) P-C4' energy: -126.280 flat angles C4'-P-C4' energy: -136.698 flat angles P-C4'-P energy: -90.264 tors. eta vs tors. theta energy: -174.411 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -2100.747761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.747761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.255138 (E_RNA) where: Base-Base interactions energy: -1455.147 where: short stacking energy: -589.558 Base-Backbone interact. energy: -4.048 local terms energy: -645.060314 where: bonds (distance) C4'-P energy: -134.121 bonds (distance) P-C4' energy: -117.292 flat angles C4'-P-C4' energy: -153.085 flat angles P-C4'-P energy: -89.840 tors. eta vs tors. theta energy: -150.721 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -2017.582831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.582831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.317021 (E_RNA) where: Base-Base interactions energy: -1402.941 where: short stacking energy: -541.945 Base-Backbone interact. energy: -2.629 local terms energy: -616.747084 where: bonds (distance) C4'-P energy: -113.524 bonds (distance) P-C4' energy: -126.459 flat angles C4'-P-C4' energy: -150.057 flat angles P-C4'-P energy: -90.514 tors. eta vs tors. theta energy: -136.194 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: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -2001.266960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.266960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.971483 (E_RNA) where: Base-Base interactions energy: -1424.568 where: short stacking energy: -582.787 Base-Backbone interact. energy: 2.714 local terms energy: -583.117363 where: bonds (distance) C4'-P energy: -108.163 bonds (distance) P-C4' energy: -113.542 flat angles C4'-P-C4' energy: -130.532 flat angles P-C4'-P energy: -80.264 tors. eta vs tors. theta energy: -150.617 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1865.296505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.296505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.270662 (E_RNA) where: Base-Base interactions energy: -1280.483 where: short stacking energy: -528.336 Base-Backbone interact. energy: -0.720 local terms energy: -590.067447 where: bonds (distance) C4'-P energy: -116.118 bonds (distance) P-C4' energy: -116.326 flat angles C4'-P-C4' energy: -133.190 flat angles P-C4'-P energy: -84.603 tors. eta vs tors. theta energy: -139.831 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -2743.874840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.874840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.582767 (E_RNA) where: Base-Base interactions energy: -1928.064 where: short stacking energy: -795.369 Base-Backbone interact. energy: -4.013 local terms energy: -814.505581 where: bonds (distance) C4'-P energy: -148.311 bonds (distance) P-C4' energy: -143.306 flat angles C4'-P-C4' energy: -170.796 flat angles P-C4'-P energy: -114.274 tors. eta vs tors. theta energy: -237.818 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: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -2583.312751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.312751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.599594 (E_RNA) where: Base-Base interactions energy: -1786.737 where: short stacking energy: -742.200 Base-Backbone interact. energy: -3.855 local terms energy: -795.007229 where: bonds (distance) C4'-P energy: -147.588 bonds (distance) P-C4' energy: -150.938 flat angles C4'-P-C4' energy: -169.391 flat angles P-C4'-P energy: -115.224 tors. eta vs tors. theta energy: -211.866 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2468.237133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.237133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.625789 (E_RNA) where: Base-Base interactions energy: -1711.794 where: short stacking energy: -713.778 Base-Backbone interact. energy: -2.449 local terms energy: -756.382075 where: bonds (distance) C4'-P energy: -156.222 bonds (distance) P-C4' energy: -127.932 flat angles C4'-P-C4' energy: -156.368 flat angles P-C4'-P energy: -108.453 tors. eta vs tors. theta energy: -207.407 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: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -2405.023096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.023096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.250881 (E_RNA) where: Base-Base interactions energy: -1659.099 where: short stacking energy: -703.091 Base-Backbone interact. energy: -2.505 local terms energy: -745.646983 where: bonds (distance) C4'-P energy: -137.256 bonds (distance) P-C4' energy: -145.428 flat angles C4'-P-C4' energy: -167.233 flat angles P-C4'-P energy: -98.355 tors. eta vs tors. theta energy: -197.374 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: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -2345.256110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.256110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.788750 (E_RNA) where: Base-Base interactions energy: -1645.226 where: short stacking energy: -700.399 Base-Backbone interact. energy: -1.160 local terms energy: -701.401921 where: bonds (distance) C4'-P energy: -137.211 bonds (distance) P-C4' energy: -133.783 flat angles C4'-P-C4' energy: -136.987 flat angles P-C4'-P energy: -96.694 tors. eta vs tors. theta energy: -196.727 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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -2197.008658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.008658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.669228 (E_RNA) where: Base-Base interactions energy: -1529.875 where: short stacking energy: -624.907 Base-Backbone interact. energy: -4.412 local terms energy: -664.382771 where: bonds (distance) C4'-P energy: -111.237 bonds (distance) P-C4' energy: -122.191 flat angles C4'-P-C4' energy: -154.908 flat angles P-C4'-P energy: -89.590 tors. eta vs tors. theta energy: -186.457 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -2164.116192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.116192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.390408 (E_RNA) where: Base-Base interactions energy: -1513.367 where: short stacking energy: -602.880 Base-Backbone interact. energy: 3.556 local terms energy: -656.578984 where: bonds (distance) C4'-P energy: -131.068 bonds (distance) P-C4' energy: -136.860 flat angles C4'-P-C4' energy: -144.800 flat angles P-C4'-P energy: -77.861 tors. eta vs tors. theta energy: -165.990 Dist. restrs. and SS energy: 2.274 (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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -2059.877228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.877228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.755198 (E_RNA) where: Base-Base interactions energy: -1439.526 where: short stacking energy: -573.832 Base-Backbone interact. energy: 0.760 local terms energy: -624.989132 where: bonds (distance) C4'-P energy: -130.562 bonds (distance) P-C4' energy: -106.944 flat angles C4'-P-C4' energy: -156.545 flat angles P-C4'-P energy: -77.578 tors. eta vs tors. theta energy: -153.360 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1930.108621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.108621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.570559 (E_RNA) where: Base-Base interactions energy: -1329.152 where: short stacking energy: -539.646 Base-Backbone interact. energy: 2.474 local terms energy: -607.891651 where: bonds (distance) C4'-P energy: -105.770 bonds (distance) P-C4' energy: -142.241 flat angles C4'-P-C4' energy: -121.519 flat angles P-C4'-P energy: -85.326 tors. eta vs tors. theta energy: -153.036 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: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1873.807088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.807088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.410079 (E_RNA) where: Base-Base interactions energy: -1320.410 where: short stacking energy: -537.849 Base-Backbone interact. energy: -0.351 local terms energy: -562.648785 where: bonds (distance) C4'-P energy: -109.174 bonds (distance) P-C4' energy: -112.803 flat angles C4'-P-C4' energy: -136.873 flat angles P-C4'-P energy: -78.120 tors. eta vs tors. theta energy: -125.679 Dist. restrs. and SS energy: 9.603 (S_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: 218 Temperature: 0.900000 Total energy: -2720.461299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.461299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.617808 (E_RNA) where: Base-Base interactions energy: -1885.452 where: short stacking energy: -794.265 Base-Backbone interact. energy: -3.746 local terms energy: -833.419112 where: bonds (distance) C4'-P energy: -153.881 bonds (distance) P-C4' energy: -156.976 flat angles C4'-P-C4' energy: -178.722 flat angles P-C4'-P energy: -110.793 tors. eta vs tors. theta energy: -233.047 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: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2598.049087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2598.049087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.251246 (E_RNA) where: Base-Base interactions energy: -1761.586 where: short stacking energy: -782.094 Base-Backbone interact. energy: -3.331 local terms energy: -835.334296 where: bonds (distance) C4'-P energy: -152.002 bonds (distance) P-C4' energy: -171.059 flat angles C4'-P-C4' energy: -170.504 flat angles P-C4'-P energy: -109.826 tors. eta vs tors. theta energy: -231.943 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: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2464.030490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.030490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2466.297563 (E_RNA) where: Base-Base interactions energy: -1720.963 where: short stacking energy: -704.064 Base-Backbone interact. energy: -3.330 local terms energy: -742.005072 where: bonds (distance) C4'-P energy: -140.576 bonds (distance) P-C4' energy: -126.619 flat angles C4'-P-C4' energy: -162.115 flat angles P-C4'-P energy: -116.003 tors. eta vs tors. theta energy: -196.693 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -2445.484281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.484281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.582778 (E_RNA) where: Base-Base interactions energy: -1691.985 where: short stacking energy: -740.898 Base-Backbone interact. energy: -1.107 local terms energy: -754.490818 where: bonds (distance) C4'-P energy: -139.990 bonds (distance) P-C4' energy: -126.582 flat angles C4'-P-C4' energy: -169.632 flat angles P-C4'-P energy: -97.878 tors. eta vs tors. theta energy: -220.408 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -2287.796107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.796107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.752074 (E_RNA) where: Base-Base interactions energy: -1591.215 where: short stacking energy: -682.408 Base-Backbone interact. energy: -2.694 local terms energy: -695.843636 where: bonds (distance) C4'-P energy: -125.461 bonds (distance) P-C4' energy: -119.454 flat angles C4'-P-C4' energy: -156.065 flat angles P-C4'-P energy: -109.121 tors. eta vs tors. theta energy: -185.742 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: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -2237.036912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.036912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2240.204308 (E_RNA) where: Base-Base interactions energy: -1582.254 where: short stacking energy: -639.075 Base-Backbone interact. energy: 1.341 local terms energy: -659.290745 where: bonds (distance) C4'-P energy: -102.458 bonds (distance) P-C4' energy: -139.217 flat angles C4'-P-C4' energy: -151.448 flat angles P-C4'-P energy: -89.388 tors. eta vs tors. theta energy: -176.779 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: 7 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -2121.813233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.813233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.172011 (E_RNA) where: Base-Base interactions energy: -1491.871 where: short stacking energy: -625.834 Base-Backbone interact. energy: 0.368 local terms energy: -636.669288 where: bonds (distance) C4'-P energy: -113.378 bonds (distance) P-C4' energy: -124.833 flat angles C4'-P-C4' energy: -146.670 flat angles P-C4'-P energy: -95.343 tors. eta vs tors. theta energy: -156.445 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: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -2047.096523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.096523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.936453 (E_RNA) where: Base-Base interactions energy: -1410.666 where: short stacking energy: -583.300 Base-Backbone interact. energy: -3.779 local terms energy: -636.491217 where: bonds (distance) C4'-P energy: -118.224 bonds (distance) P-C4' energy: -138.301 flat angles C4'-P-C4' energy: -134.530 flat angles P-C4'-P energy: -91.307 tors. eta vs tors. theta energy: -154.129 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1971.713805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.713805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.167421 (E_RNA) where: Base-Base interactions energy: -1378.686 where: short stacking energy: -572.993 Base-Backbone interact. energy: 0.799 local terms energy: -601.280583 where: bonds (distance) C4'-P energy: -113.410 bonds (distance) P-C4' energy: -118.434 flat angles C4'-P-C4' energy: -122.490 flat angles P-C4'-P energy: -98.160 tors. eta vs tors. theta energy: -148.787 Dist. restrs. and SS energy: 7.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1863.465109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.465109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.306447 (E_RNA) where: Base-Base interactions energy: -1303.845 where: short stacking energy: -527.170 Base-Backbone interact. energy: -3.663 local terms energy: -559.798177 where: bonds (distance) C4'-P energy: -118.543 bonds (distance) P-C4' energy: -101.785 flat angles C4'-P-C4' energy: -138.033 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -127.565 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2722.209855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.209855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.197533 (E_RNA) where: Base-Base interactions energy: -1890.629 where: short stacking energy: -793.772 Base-Backbone interact. energy: -7.220 local terms energy: -826.348652 where: bonds (distance) C4'-P energy: -142.987 bonds (distance) P-C4' energy: -162.678 flat angles C4'-P-C4' energy: -165.097 flat angles P-C4'-P energy: -129.403 tors. eta vs tors. theta energy: -226.185 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2585.714096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.714096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2587.497399 (E_RNA) where: Base-Base interactions energy: -1784.000 where: short stacking energy: -772.719 Base-Backbone interact. energy: -5.708 local terms energy: -797.789409 where: bonds (distance) C4'-P energy: -142.204 bonds (distance) P-C4' energy: -137.711 flat angles C4'-P-C4' energy: -169.798 flat angles P-C4'-P energy: -119.554 tors. eta vs tors. theta energy: -228.523 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2441.315578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.315578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.927502 (E_RNA) where: Base-Base interactions energy: -1707.181 where: short stacking energy: -694.144 Base-Backbone interact. energy: -3.657 local terms energy: -733.090156 where: bonds (distance) C4'-P energy: -127.944 bonds (distance) P-C4' energy: -143.020 flat angles C4'-P-C4' energy: -158.821 flat angles P-C4'-P energy: -102.240 tors. eta vs tors. theta energy: -201.066 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -2350.674513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.674513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.890581 (E_RNA) where: Base-Base interactions energy: -1618.115 where: short stacking energy: -685.384 Base-Backbone interact. energy: 0.393 local terms energy: -734.168260 where: bonds (distance) C4'-P energy: -136.186 bonds (distance) P-C4' energy: -146.601 flat angles C4'-P-C4' energy: -151.413 flat angles P-C4'-P energy: -98.668 tors. eta vs tors. theta energy: -201.300 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -2285.305588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.305588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.237703 (E_RNA) where: Base-Base interactions energy: -1610.921 where: short stacking energy: -649.809 Base-Backbone interact. energy: -4.734 local terms energy: -674.583188 where: bonds (distance) C4'-P energy: -114.448 bonds (distance) P-C4' energy: -133.433 flat angles C4'-P-C4' energy: -149.410 flat angles P-C4'-P energy: -97.333 tors. eta vs tors. theta energy: -179.959 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -2222.987930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.987930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.350208 (E_RNA) where: Base-Base interactions energy: -1523.152 where: short stacking energy: -646.110 Base-Backbone interact. energy: -2.567 local terms energy: -700.631148 where: bonds (distance) C4'-P energy: -118.328 bonds (distance) P-C4' energy: -148.302 flat angles C4'-P-C4' energy: -147.331 flat angles P-C4'-P energy: -103.073 tors. eta vs tors. theta energy: -183.597 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -2133.378664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.378664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.900370 (E_RNA) where: Base-Base interactions energy: -1516.935 where: short stacking energy: -629.731 Base-Backbone interact. energy: -1.390 local terms energy: -617.575976 where: bonds (distance) C4'-P energy: -102.273 bonds (distance) P-C4' energy: -115.497 flat angles C4'-P-C4' energy: -133.409 flat angles P-C4'-P energy: -93.073 tors. eta vs tors. theta energy: -173.323 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -2036.341507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.341507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.722183 (E_RNA) where: Base-Base interactions energy: -1419.314 where: short stacking energy: -581.737 Base-Backbone interact. energy: -0.587 local terms energy: -618.821656 where: bonds (distance) C4'-P energy: -129.430 bonds (distance) P-C4' energy: -118.697 flat angles C4'-P-C4' energy: -134.762 flat angles P-C4'-P energy: -80.440 tors. eta vs tors. theta energy: -155.493 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1972.887580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.887580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.964420 (E_RNA) where: Base-Base interactions energy: -1359.354 where: short stacking energy: -560.030 Base-Backbone interact. energy: -0.590 local terms energy: -616.020190 where: bonds (distance) C4'-P energy: -121.855 bonds (distance) P-C4' energy: -119.009 flat angles C4'-P-C4' energy: -136.795 flat angles P-C4'-P energy: -86.222 tors. eta vs tors. theta energy: -152.139 Dist. restrs. and SS energy: 3.077 (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: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1888.326589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.326589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.170728 (E_RNA) where: Base-Base interactions energy: -1341.549 where: short stacking energy: -559.329 Base-Backbone interact. energy: 1.446 local terms energy: -552.067808 where: bonds (distance) C4'-P energy: -86.025 bonds (distance) P-C4' energy: -123.262 flat angles C4'-P-C4' energy: -111.303 flat angles P-C4'-P energy: -82.788 tors. eta vs tors. theta energy: -148.690 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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2713.101407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.101407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.850999 (E_RNA) where: Base-Base interactions energy: -1887.060 where: short stacking energy: -776.592 Base-Backbone interact. energy: -1.986 local terms energy: -825.805335 where: bonds (distance) C4'-P energy: -154.235 bonds (distance) P-C4' energy: -150.846 flat angles C4'-P-C4' energy: -175.640 flat angles P-C4'-P energy: -116.901 tors. eta vs tors. theta energy: -228.184 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2602.206366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.206366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.233699 (E_RNA) where: Base-Base interactions energy: -1788.449 where: short stacking energy: -786.090 Base-Backbone interact. energy: -1.249 local terms energy: -814.535349 where: bonds (distance) C4'-P energy: -149.170 bonds (distance) P-C4' energy: -140.432 flat angles C4'-P-C4' energy: -167.444 flat angles P-C4'-P energy: -116.962 tors. eta vs tors. theta energy: -240.527 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2488.297867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.297867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.154501 (E_RNA) where: Base-Base interactions energy: -1736.992 where: short stacking energy: -717.982 Base-Backbone interact. energy: -1.312 local terms energy: -751.851109 where: bonds (distance) C4'-P energy: -143.085 bonds (distance) P-C4' energy: -124.006 flat angles C4'-P-C4' energy: -168.149 flat angles P-C4'-P energy: -107.544 tors. eta vs tors. theta energy: -209.067 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: 220 Temperature: 1.050000 Total energy: -2398.099341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.099341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.779528 (E_RNA) where: Base-Base interactions energy: -1660.586 where: short stacking energy: -673.623 Base-Backbone interact. energy: -2.598 local terms energy: -736.595848 where: bonds (distance) C4'-P energy: -140.093 bonds (distance) P-C4' energy: -131.004 flat angles C4'-P-C4' energy: -156.586 flat angles P-C4'-P energy: -93.767 tors. eta vs tors. theta energy: -215.146 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -2318.253025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.253025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.041959 (E_RNA) where: Base-Base interactions energy: -1620.477 where: short stacking energy: -667.735 Base-Backbone interact. energy: -2.604 local terms energy: -697.960379 where: bonds (distance) C4'-P energy: -125.911 bonds (distance) P-C4' energy: -127.815 flat angles C4'-P-C4' energy: -166.878 flat angles P-C4'-P energy: -90.282 tors. eta vs tors. theta energy: -187.074 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -2208.932470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.932470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.141641 (E_RNA) where: Base-Base interactions energy: -1525.656 where: short stacking energy: -645.223 Base-Backbone interact. energy: -1.652 local terms energy: -684.834442 where: bonds (distance) C4'-P energy: -121.497 bonds (distance) P-C4' energy: -133.609 flat angles C4'-P-C4' energy: -156.592 flat angles P-C4'-P energy: -95.829 tors. eta vs tors. theta energy: -177.308 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: 7, replica: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -2143.010243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.010243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.705525 (E_RNA) where: Base-Base interactions energy: -1505.874 where: short stacking energy: -620.590 Base-Backbone interact. energy: 4.220 local terms energy: -646.051787 where: bonds (distance) C4'-P energy: -131.952 bonds (distance) P-C4' energy: -124.784 flat angles C4'-P-C4' energy: -143.098 flat angles P-C4'-P energy: -86.537 tors. eta vs tors. theta energy: -159.681 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -2043.652175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.652175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.218410 (E_RNA) where: Base-Base interactions energy: -1447.776 where: short stacking energy: -600.702 Base-Backbone interact. energy: 3.025 local terms energy: -606.467441 where: bonds (distance) C4'-P energy: -113.294 bonds (distance) P-C4' energy: -102.848 flat angles C4'-P-C4' energy: -127.994 flat angles P-C4'-P energy: -96.206 tors. eta vs tors. theta energy: -166.126 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -2024.458670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.458670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.326901 (E_RNA) where: Base-Base interactions energy: -1393.164 where: short stacking energy: -562.816 Base-Backbone interact. energy: -2.617 local terms energy: -630.546200 where: bonds (distance) C4'-P energy: -111.198 bonds (distance) P-C4' energy: -130.421 flat angles C4'-P-C4' energy: -143.796 flat angles P-C4'-P energy: -85.474 tors. eta vs tors. theta energy: -159.656 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1847.180764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.180764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.968906 (E_RNA) where: Base-Base interactions energy: -1304.104 where: short stacking energy: -514.441 Base-Backbone interact. energy: 4.393 local terms energy: -556.257134 where: bonds (distance) C4'-P energy: -113.291 bonds (distance) P-C4' energy: -112.102 flat angles C4'-P-C4' energy: -109.090 flat angles P-C4'-P energy: -75.688 tors. eta vs tors. theta energy: -146.086 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2734.940067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.940067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.590633 (E_RNA) where: Base-Base interactions energy: -1906.976 where: short stacking energy: -824.146 Base-Backbone interact. energy: -4.808 local terms energy: -824.807121 where: bonds (distance) C4'-P energy: -136.037 bonds (distance) P-C4' energy: -155.115 flat angles C4'-P-C4' energy: -174.906 flat angles P-C4'-P energy: -123.251 tors. eta vs tors. theta energy: -235.498 Dist. restrs. and SS energy: 1.651 (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: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2618.291378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.291378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.841970 (E_RNA) where: Base-Base interactions energy: -1817.367 where: short stacking energy: -775.333 Base-Backbone interact. energy: -4.616 local terms energy: -797.858884 where: bonds (distance) C4'-P energy: -133.127 bonds (distance) P-C4' energy: -147.132 flat angles C4'-P-C4' energy: -174.548 flat angles P-C4'-P energy: -105.550 tors. eta vs tors. theta energy: -237.501 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2485.592914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.592914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.587736 (E_RNA) where: Base-Base interactions energy: -1697.884 where: short stacking energy: -743.127 Base-Backbone interact. energy: -6.601 local terms energy: -783.101979 where: bonds (distance) C4'-P energy: -148.696 bonds (distance) P-C4' energy: -149.043 flat angles C4'-P-C4' energy: -163.020 flat angles P-C4'-P energy: -108.181 tors. eta vs tors. theta energy: -214.162 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2396.804818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.804818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.815924 (E_RNA) where: Base-Base interactions energy: -1640.791 where: short stacking energy: -705.120 Base-Backbone interact. energy: -4.841 local terms energy: -754.183859 where: bonds (distance) C4'-P energy: -139.211 bonds (distance) P-C4' energy: -142.280 flat angles C4'-P-C4' energy: -162.956 flat angles P-C4'-P energy: -114.407 tors. eta vs tors. theta energy: -195.330 Dist. restrs. and SS energy: 3.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -2287.740193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.740193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.464092 (E_RNA) where: Base-Base interactions energy: -1586.410 where: short stacking energy: -632.250 Base-Backbone interact. energy: -2.287 local terms energy: -700.767131 where: bonds (distance) C4'-P energy: -133.067 bonds (distance) P-C4' energy: -133.646 flat angles C4'-P-C4' energy: -151.070 flat angles P-C4'-P energy: -104.053 tors. eta vs tors. theta energy: -178.932 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -2229.725973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.725973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.366217 (E_RNA) where: Base-Base interactions energy: -1575.193 where: short stacking energy: -650.579 Base-Backbone interact. energy: -3.566 local terms energy: -653.606418 where: bonds (distance) C4'-P energy: -123.557 bonds (distance) P-C4' energy: -129.065 flat angles C4'-P-C4' energy: -131.767 flat angles P-C4'-P energy: -94.154 tors. eta vs tors. theta energy: -175.062 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -2086.664371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.664371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.189731 (E_RNA) where: Base-Base interactions energy: -1432.732 where: short stacking energy: -561.263 Base-Backbone interact. energy: -2.135 local terms energy: -655.322801 where: bonds (distance) C4'-P energy: -126.127 bonds (distance) P-C4' energy: -132.902 flat angles C4'-P-C4' energy: -137.956 flat angles P-C4'-P energy: -105.958 tors. eta vs tors. theta energy: -152.380 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: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -2071.229107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.229107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.133837 (E_RNA) where: Base-Base interactions energy: -1442.219 where: short stacking energy: -586.661 Base-Backbone interact. energy: -3.083 local terms energy: -629.832326 where: bonds (distance) C4'-P energy: -122.116 bonds (distance) P-C4' energy: -121.109 flat angles C4'-P-C4' energy: -139.971 flat angles P-C4'-P energy: -91.190 tors. eta vs tors. theta energy: -155.445 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: 9, replica: 5 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -2033.235135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.235135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.428127 (E_RNA) where: Base-Base interactions energy: -1421.679 where: short stacking energy: -578.328 Base-Backbone interact. energy: 3.773 local terms energy: -617.521802 where: bonds (distance) C4'-P energy: -100.603 bonds (distance) P-C4' energy: -124.970 flat angles C4'-P-C4' energy: -147.137 flat angles P-C4'-P energy: -85.577 tors. eta vs tors. theta energy: -159.236 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1824.161030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.161030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.113028 (E_RNA) where: Base-Base interactions energy: -1260.771 where: short stacking energy: -500.393 Base-Backbone interact. energy: -2.458 local terms energy: -569.884361 where: bonds (distance) C4'-P energy: -120.049 bonds (distance) P-C4' energy: -123.113 flat angles C4'-P-C4' energy: -123.825 flat angles P-C4'-P energy: -67.369 tors. eta vs tors. theta energy: -135.528 Dist. restrs. and SS energy: 8.952 (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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2718.454917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.454917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.940126 (E_RNA) where: Base-Base interactions energy: -1907.450 where: short stacking energy: -810.912 Base-Backbone interact. energy: -7.257 local terms energy: -805.233059 where: bonds (distance) C4'-P energy: -131.841 bonds (distance) P-C4' energy: -149.218 flat angles C4'-P-C4' energy: -183.154 flat angles P-C4'-P energy: -107.959 tors. eta vs tors. theta energy: -233.062 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2593.770115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.770115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.226078 (E_RNA) where: Base-Base interactions energy: -1787.268 where: short stacking energy: -758.236 Base-Backbone interact. energy: -0.148 local terms energy: -807.810384 where: bonds (distance) C4'-P energy: -143.874 bonds (distance) P-C4' energy: -141.658 flat angles C4'-P-C4' energy: -174.704 flat angles P-C4'-P energy: -128.686 tors. eta vs tors. theta energy: -218.888 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2442.923461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.923461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.877069 (E_RNA) where: Base-Base interactions energy: -1699.199 where: short stacking energy: -704.204 Base-Backbone interact. energy: -2.179 local terms energy: -742.499154 where: bonds (distance) C4'-P energy: -133.441 bonds (distance) P-C4' energy: -130.041 flat angles C4'-P-C4' energy: -157.166 flat angles P-C4'-P energy: -113.068 tors. eta vs tors. theta energy: -208.782 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2368.026683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.026683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.121270 (E_RNA) where: Base-Base interactions energy: -1650.240 where: short stacking energy: -716.415 Base-Backbone interact. energy: 0.883 local terms energy: -719.763870 where: bonds (distance) C4'-P energy: -135.084 bonds (distance) P-C4' energy: -124.305 flat angles C4'-P-C4' energy: -157.241 flat angles P-C4'-P energy: -104.742 tors. eta vs tors. theta energy: -198.391 Dist. restrs. and SS energy: 1.095 (S_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: 222 Temperature: 1.100000 Total energy: -2244.185160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.185160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.618758 (E_RNA) where: Base-Base interactions energy: -1564.302 where: short stacking energy: -670.476 Base-Backbone interact. energy: 2.285 local terms energy: -684.600987 where: bonds (distance) C4'-P energy: -141.779 bonds (distance) P-C4' energy: -118.832 flat angles C4'-P-C4' energy: -152.394 flat angles P-C4'-P energy: -91.977 tors. eta vs tors. theta energy: -179.620 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -2200.338299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.338299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.261026 (E_RNA) where: Base-Base interactions energy: -1536.957 where: short stacking energy: -658.312 Base-Backbone interact. energy: -3.068 local terms energy: -663.236907 where: bonds (distance) C4'-P energy: -113.059 bonds (distance) P-C4' energy: -123.930 flat angles C4'-P-C4' energy: -149.799 flat angles P-C4'-P energy: -102.300 tors. eta vs tors. theta energy: -174.148 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -2147.795091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.795091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.898793 (E_RNA) where: Base-Base interactions energy: -1475.754 where: short stacking energy: -618.716 Base-Backbone interact. energy: -4.866 local terms energy: -669.279431 where: bonds (distance) C4'-P energy: -113.600 bonds (distance) P-C4' energy: -128.407 flat angles C4'-P-C4' energy: -153.729 flat angles P-C4'-P energy: -99.118 tors. eta vs tors. theta energy: -174.425 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: 8, replica: 7 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -2042.013224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.013224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.849196 (E_RNA) where: Base-Base interactions energy: -1436.852 where: short stacking energy: -601.843 Base-Backbone interact. energy: 1.722 local terms energy: -612.719518 where: bonds (distance) C4'-P energy: -113.598 bonds (distance) P-C4' energy: -118.730 flat angles C4'-P-C4' energy: -137.036 flat angles P-C4'-P energy: -89.166 tors. eta vs tors. theta energy: -154.190 Dist. restrs. and SS energy: 5.836 (S_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: 222 Temperature: 1.300000 Total energy: -1978.875989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.875989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.987783 (E_RNA) where: Base-Base interactions energy: -1366.209 where: short stacking energy: -567.144 Base-Backbone interact. energy: -4.020 local terms energy: -612.759112 where: bonds (distance) C4'-P energy: -119.545 bonds (distance) P-C4' energy: -124.280 flat angles C4'-P-C4' energy: -129.306 flat angles P-C4'-P energy: -73.773 tors. eta vs tors. theta energy: -165.855 Dist. restrs. and SS energy: 4.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1850.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.592462 (E_RNA) where: Base-Base interactions energy: -1309.716 where: short stacking energy: -527.705 Base-Backbone interact. energy: 0.526 local terms energy: -549.402443 where: bonds (distance) C4'-P energy: -95.183 bonds (distance) P-C4' energy: -120.899 flat angles C4'-P-C4' energy: -118.244 flat angles P-C4'-P energy: -86.026 tors. eta vs tors. theta energy: -129.051 Dist. restrs. and SS energy: 8.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -2720.397007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.397007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.378724 (E_RNA) where: Base-Base interactions energy: -1914.908 where: short stacking energy: -787.159 Base-Backbone interact. energy: -6.863 local terms energy: -799.608421 where: bonds (distance) C4'-P energy: -136.357 bonds (distance) P-C4' energy: -156.801 flat angles C4'-P-C4' energy: -170.965 flat angles P-C4'-P energy: -112.706 tors. eta vs tors. theta energy: -222.781 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2559.720203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.720203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.951263 (E_RNA) where: Base-Base interactions energy: -1768.884 where: short stacking energy: -748.750 Base-Backbone interact. energy: -4.846 local terms energy: -788.221190 where: bonds (distance) C4'-P energy: -144.472 bonds (distance) P-C4' energy: -145.698 flat angles C4'-P-C4' energy: -172.436 flat angles P-C4'-P energy: -118.367 tors. eta vs tors. theta energy: -207.248 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2554.910800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.910800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.232200 (E_RNA) where: Base-Base interactions energy: -1769.454 where: short stacking energy: -740.526 Base-Backbone interact. energy: -5.100 local terms energy: -781.677915 where: bonds (distance) C4'-P energy: -123.796 bonds (distance) P-C4' energy: -152.831 flat angles C4'-P-C4' energy: -179.044 flat angles P-C4'-P energy: -101.551 tors. eta vs tors. theta energy: -224.457 Dist. restrs. and SS energy: 1.321 (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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -2345.060590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.060590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.397513 (E_RNA) where: Base-Base interactions energy: -1647.833 where: short stacking energy: -682.394 Base-Backbone interact. energy: -2.551 local terms energy: -697.012735 where: bonds (distance) C4'-P energy: -127.704 bonds (distance) P-C4' energy: -137.209 flat angles C4'-P-C4' energy: -150.996 flat angles P-C4'-P energy: -94.581 tors. eta vs tors. theta energy: -186.523 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -2303.984984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.984984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.056270 (E_RNA) where: Base-Base interactions energy: -1602.578 where: short stacking energy: -698.323 Base-Backbone interact. energy: -1.110 local terms energy: -702.368022 where: bonds (distance) C4'-P energy: -117.785 bonds (distance) P-C4' energy: -131.870 flat angles C4'-P-C4' energy: -157.270 flat angles P-C4'-P energy: -95.357 tors. eta vs tors. theta energy: -200.086 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -2222.095547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.095547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.675905 (E_RNA) where: Base-Base interactions energy: -1535.916 where: short stacking energy: -634.755 Base-Backbone interact. energy: -3.340 local terms energy: -685.420328 where: bonds (distance) C4'-P energy: -135.065 bonds (distance) P-C4' energy: -135.603 flat angles C4'-P-C4' energy: -138.445 flat angles P-C4'-P energy: -89.050 tors. eta vs tors. theta energy: -187.258 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: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -2159.411037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.411037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.784519 (E_RNA) where: Base-Base interactions energy: -1489.114 where: short stacking energy: -647.460 Base-Backbone interact. energy: 2.676 local terms energy: -676.345797 where: bonds (distance) C4'-P energy: -132.789 bonds (distance) P-C4' energy: -121.081 flat angles C4'-P-C4' energy: -146.224 flat angles P-C4'-P energy: -80.421 tors. eta vs tors. theta energy: -195.830 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: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -2036.977260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.977260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.308469 (E_RNA) where: Base-Base interactions energy: -1434.544 where: short stacking energy: -578.900 Base-Backbone interact. energy: 1.914 local terms energy: -607.679362 where: bonds (distance) C4'-P energy: -130.420 bonds (distance) P-C4' energy: -115.805 flat angles C4'-P-C4' energy: -134.296 flat angles P-C4'-P energy: -83.885 tors. eta vs tors. theta energy: -143.274 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: 9, replica: 5 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -2013.968121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.968121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.271158 (E_RNA) where: Base-Base interactions energy: -1401.791 where: short stacking energy: -569.068 Base-Backbone interact. energy: 4.801 local terms energy: -620.281211 where: bonds (distance) C4'-P energy: -124.907 bonds (distance) P-C4' energy: -114.363 flat angles C4'-P-C4' energy: -149.367 flat angles P-C4'-P energy: -75.930 tors. eta vs tors. theta energy: -155.714 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: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -1890.450869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.450869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.016636 (E_RNA) where: Base-Base interactions energy: -1343.018 where: short stacking energy: -554.860 Base-Backbone interact. energy: -1.590 local terms energy: -551.408511 where: bonds (distance) C4'-P energy: -98.721 bonds (distance) P-C4' energy: -85.416 flat angles C4'-P-C4' energy: -129.369 flat angles P-C4'-P energy: -78.664 tors. eta vs tors. theta energy: -159.238 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: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2720.159693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.159693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.701046 (E_RNA) where: Base-Base interactions energy: -1929.397 where: short stacking energy: -791.547 Base-Backbone interact. energy: -2.821 local terms energy: -789.482833 where: bonds (distance) C4'-P energy: -145.355 bonds (distance) P-C4' energy: -143.945 flat angles C4'-P-C4' energy: -163.638 flat angles P-C4'-P energy: -106.407 tors. eta vs tors. theta energy: -230.138 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: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2544.372649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2544.372649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.102358 (E_RNA) where: Base-Base interactions energy: -1780.132 where: short stacking energy: -734.791 Base-Backbone interact. energy: -1.749 local terms energy: -765.221033 where: bonds (distance) C4'-P energy: -141.860 bonds (distance) P-C4' energy: -142.529 flat angles C4'-P-C4' energy: -163.071 flat angles P-C4'-P energy: -100.414 tors. eta vs tors. theta energy: -217.347 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2523.358827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.358827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.189578 (E_RNA) where: Base-Base interactions energy: -1758.429 where: short stacking energy: -722.693 Base-Backbone interact. energy: -3.724 local terms energy: -764.037160 where: bonds (distance) C4'-P energy: -133.031 bonds (distance) P-C4' energy: -142.603 flat angles C4'-P-C4' energy: -162.367 flat angles P-C4'-P energy: -111.306 tors. eta vs tors. theta energy: -214.729 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -2388.298495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2388.298495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2391.055477 (E_RNA) where: Base-Base interactions energy: -1674.858 where: short stacking energy: -675.369 Base-Backbone interact. energy: -1.168 local terms energy: -715.029877 where: bonds (distance) C4'-P energy: -118.760 bonds (distance) P-C4' energy: -155.997 flat angles C4'-P-C4' energy: -160.638 flat angles P-C4'-P energy: -95.528 tors. eta vs tors. theta energy: -184.107 Dist. restrs. and SS energy: 2.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -2318.757004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.757004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.726519 (E_RNA) where: Base-Base interactions energy: -1581.303 where: short stacking energy: -671.058 Base-Backbone interact. energy: -2.607 local terms energy: -737.816121 where: bonds (distance) C4'-P energy: -130.203 bonds (distance) P-C4' energy: -142.183 flat angles C4'-P-C4' energy: -166.652 flat angles P-C4'-P energy: -98.679 tors. eta vs tors. theta energy: -200.099 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: 6, replica: 2 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -2256.005491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.005491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2257.913086 (E_RNA) where: Base-Base interactions energy: -1564.922 where: short stacking energy: -659.628 Base-Backbone interact. energy: -4.181 local terms energy: -688.810550 where: bonds (distance) C4'-P energy: -139.783 bonds (distance) P-C4' energy: -127.676 flat angles C4'-P-C4' energy: -146.134 flat angles P-C4'-P energy: -89.706 tors. eta vs tors. theta energy: -185.512 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: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -2114.519771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.519771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.559119 (E_RNA) where: Base-Base interactions energy: -1448.916 where: short stacking energy: -595.702 Base-Backbone interact. energy: -4.502 local terms energy: -663.141230 where: bonds (distance) C4'-P energy: -122.184 bonds (distance) P-C4' energy: -135.340 flat angles C4'-P-C4' energy: -140.410 flat angles P-C4'-P energy: -94.733 tors. eta vs tors. theta energy: -170.474 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -2051.971132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.971132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.683287 (E_RNA) where: Base-Base interactions energy: -1440.089 where: short stacking energy: -582.395 Base-Backbone interact. energy: 1.215 local terms energy: -616.808455 where: bonds (distance) C4'-P energy: -115.518 bonds (distance) P-C4' energy: -93.049 flat angles C4'-P-C4' energy: -146.898 flat angles P-C4'-P energy: -108.772 tors. eta vs tors. theta energy: -152.572 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -2007.398462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.398462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.601926 (E_RNA) where: Base-Base interactions energy: -1399.673 where: short stacking energy: -547.731 Base-Backbone interact. energy: 3.881 local terms energy: -612.810251 where: bonds (distance) C4'-P energy: -117.506 bonds (distance) P-C4' energy: -128.028 flat angles C4'-P-C4' energy: -123.218 flat angles P-C4'-P energy: -90.561 tors. eta vs tors. theta energy: -153.498 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -1905.865880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.865880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.595695 (E_RNA) where: Base-Base interactions energy: -1348.308 where: short stacking energy: -520.186 Base-Backbone interact. energy: -2.453 local terms energy: -557.834658 where: bonds (distance) C4'-P energy: -132.158 bonds (distance) P-C4' energy: -119.423 flat angles C4'-P-C4' energy: -118.211 flat angles P-C4'-P energy: -60.981 tors. eta vs tors. theta energy: -127.061 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2709.494732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2709.494732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.383768 (E_RNA) where: Base-Base interactions energy: -1891.352 where: short stacking energy: -765.265 Base-Backbone interact. energy: 0.236 local terms energy: -821.267793 where: bonds (distance) C4'-P energy: -160.012 bonds (distance) P-C4' energy: -143.546 flat angles C4'-P-C4' energy: -183.378 flat angles P-C4'-P energy: -112.096 tors. eta vs tors. theta energy: -222.236 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: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2546.333925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.333925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.196000 (E_RNA) where: Base-Base interactions energy: -1761.750 where: short stacking energy: -735.481 Base-Backbone interact. energy: -4.763 local terms energy: -782.682838 where: bonds (distance) C4'-P energy: -128.240 bonds (distance) P-C4' energy: -148.022 flat angles C4'-P-C4' energy: -171.603 flat angles P-C4'-P energy: -124.579 tors. eta vs tors. theta energy: -210.239 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: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2496.112809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.112809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2497.730599 (E_RNA) where: Base-Base interactions energy: -1738.336 where: short stacking energy: -745.144 Base-Backbone interact. energy: -4.591 local terms energy: -754.804002 where: bonds (distance) C4'-P energy: -122.997 bonds (distance) P-C4' energy: -143.203 flat angles C4'-P-C4' energy: -166.220 flat angles P-C4'-P energy: -101.720 tors. eta vs tors. theta energy: -220.665 Dist. restrs. and SS energy: 1.618 (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: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -2399.704477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.704477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.279628 (E_RNA) where: Base-Base interactions energy: -1662.669 where: short stacking energy: -675.333 Base-Backbone interact. energy: -1.036 local terms energy: -738.575429 where: bonds (distance) C4'-P energy: -150.554 bonds (distance) P-C4' energy: -147.689 flat angles C4'-P-C4' energy: -161.189 flat angles P-C4'-P energy: -87.306 tors. eta vs tors. theta energy: -191.837 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: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -2276.545533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.545533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.040509 (E_RNA) where: Base-Base interactions energy: -1583.918 where: short stacking energy: -669.658 Base-Backbone interact. energy: -2.256 local terms energy: -692.866834 where: bonds (distance) C4'-P energy: -130.384 bonds (distance) P-C4' energy: -135.133 flat angles C4'-P-C4' energy: -156.967 flat angles P-C4'-P energy: -86.991 tors. eta vs tors. theta energy: -183.391 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: 6, replica: 2 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -2207.380002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.380002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.827619 (E_RNA) where: Base-Base interactions energy: -1529.545 where: short stacking energy: -634.943 Base-Backbone interact. energy: -3.093 local terms energy: -677.189176 where: bonds (distance) C4'-P energy: -142.449 bonds (distance) P-C4' energy: -119.920 flat angles C4'-P-C4' energy: -150.022 flat angles P-C4'-P energy: -92.819 tors. eta vs tors. theta energy: -171.979 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -2133.085755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.085755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.141584 (E_RNA) where: Base-Base interactions energy: -1476.670 where: short stacking energy: -588.148 Base-Backbone interact. energy: -1.434 local terms energy: -657.038089 where: bonds (distance) C4'-P energy: -128.021 bonds (distance) P-C4' energy: -129.667 flat angles C4'-P-C4' energy: -145.549 flat angles P-C4'-P energy: -99.121 tors. eta vs tors. theta energy: -154.680 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -2103.186644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.186644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.619360 (E_RNA) where: Base-Base interactions energy: -1496.238 where: short stacking energy: -622.752 Base-Backbone interact. energy: 3.816 local terms energy: -613.197561 where: bonds (distance) C4'-P energy: -118.315 bonds (distance) P-C4' energy: -121.789 flat angles C4'-P-C4' energy: -126.651 flat angles P-C4'-P energy: -76.915 tors. eta vs tors. theta energy: -169.528 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: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -2028.565104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.565104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.622065 (E_RNA) where: Base-Base interactions energy: -1425.176 where: short stacking energy: -581.476 Base-Backbone interact. energy: 2.506 local terms energy: -607.952182 where: bonds (distance) C4'-P energy: -115.458 bonds (distance) P-C4' energy: -110.709 flat angles C4'-P-C4' energy: -147.437 flat angles P-C4'-P energy: -76.075 tors. eta vs tors. theta energy: -158.274 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1882.252584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.252584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.587094 (E_RNA) where: Base-Base interactions energy: -1312.569 where: short stacking energy: -510.747 Base-Backbone interact. energy: -4.896 local terms energy: -568.121670 where: bonds (distance) C4'-P energy: -113.656 bonds (distance) P-C4' energy: -114.159 flat angles C4'-P-C4' energy: -127.756 flat angles P-C4'-P energy: -79.123 tors. eta vs tors. theta energy: -133.428 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2697.960831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.960831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.711966 (E_RNA) where: Base-Base interactions energy: -1902.592 where: short stacking energy: -783.603 Base-Backbone interact. energy: -3.337 local terms energy: -795.782361 where: bonds (distance) C4'-P energy: -158.489 bonds (distance) P-C4' energy: -140.032 flat angles C4'-P-C4' energy: -162.649 flat angles P-C4'-P energy: -119.627 tors. eta vs tors. theta energy: -214.984 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: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2583.569304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.569304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.209317 (E_RNA) where: Base-Base interactions energy: -1777.185 where: short stacking energy: -729.569 Base-Backbone interact. energy: -4.986 local terms energy: -803.038162 where: bonds (distance) C4'-P energy: -141.376 bonds (distance) P-C4' energy: -146.835 flat angles C4'-P-C4' energy: -178.381 flat angles P-C4'-P energy: -111.211 tors. eta vs tors. theta energy: -225.234 Dist. restrs. and SS energy: 1.640 (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: 226 Temperature: 1.000000 Total energy: -2559.614328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.614328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.235979 (E_RNA) where: Base-Base interactions energy: -1766.491 where: short stacking energy: -747.751 Base-Backbone interact. energy: -7.321 local terms energy: -787.424097 where: bonds (distance) C4'-P energy: -143.580 bonds (distance) P-C4' energy: -144.288 flat angles C4'-P-C4' energy: -169.177 flat angles P-C4'-P energy: -108.942 tors. eta vs tors. theta energy: -221.438 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2382.601890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2382.601890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2385.300903 (E_RNA) where: Base-Base interactions energy: -1662.459 where: short stacking energy: -701.107 Base-Backbone interact. energy: 0.348 local terms energy: -723.190277 where: bonds (distance) C4'-P energy: -137.932 bonds (distance) P-C4' energy: -133.682 flat angles C4'-P-C4' energy: -157.969 flat angles P-C4'-P energy: -104.582 tors. eta vs tors. theta energy: -189.026 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: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -2312.145132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2312.145132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.488370 (E_RNA) where: Base-Base interactions energy: -1590.442 where: short stacking energy: -686.239 Base-Backbone interact. energy: -3.346 local terms energy: -719.701092 where: bonds (distance) C4'-P energy: -131.459 bonds (distance) P-C4' energy: -157.373 flat angles C4'-P-C4' energy: -146.291 flat angles P-C4'-P energy: -83.080 tors. eta vs tors. theta energy: -201.498 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: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -2180.785291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.785291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.319335 (E_RNA) where: Base-Base interactions energy: -1498.229 where: short stacking energy: -633.222 Base-Backbone interact. energy: -2.592 local terms energy: -681.498650 where: bonds (distance) C4'-P energy: -122.456 bonds (distance) P-C4' energy: -145.405 flat angles C4'-P-C4' energy: -146.612 flat angles P-C4'-P energy: -98.547 tors. eta vs tors. theta energy: -168.479 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: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -2149.945328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.945328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.222679 (E_RNA) where: Base-Base interactions energy: -1490.983 where: short stacking energy: -599.305 Base-Backbone interact. energy: -2.213 local terms energy: -659.026771 where: bonds (distance) C4'-P energy: -122.709 bonds (distance) P-C4' energy: -138.923 flat angles C4'-P-C4' energy: -147.706 flat angles P-C4'-P energy: -87.729 tors. eta vs tors. theta energy: -161.959 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -2012.100450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.100450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.694986 (E_RNA) where: Base-Base interactions energy: -1407.143 where: short stacking energy: -558.403 Base-Backbone interact. energy: 3.414 local terms energy: -613.966078 where: bonds (distance) C4'-P energy: -109.975 bonds (distance) P-C4' energy: -134.431 flat angles C4'-P-C4' energy: -141.192 flat angles P-C4'-P energy: -91.960 tors. eta vs tors. theta energy: -136.407 Dist. restrs. and SS energy: 5.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -2008.031856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.031856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.343869 (E_RNA) where: Base-Base interactions energy: -1383.449 where: short stacking energy: -543.688 Base-Backbone interact. energy: 2.900 local terms energy: -631.795179 where: bonds (distance) C4'-P energy: -114.817 bonds (distance) P-C4' energy: -137.420 flat angles C4'-P-C4' energy: -146.739 flat angles P-C4'-P energy: -86.941 tors. eta vs tors. theta energy: -145.880 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: 10, replica: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1905.447734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.447734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.108848 (E_RNA) where: Base-Base interactions energy: -1353.318 where: short stacking energy: -539.614 Base-Backbone interact. energy: -0.463 local terms energy: -556.327299 where: bonds (distance) C4'-P energy: -119.357 bonds (distance) P-C4' energy: -109.255 flat angles C4'-P-C4' energy: -119.187 flat angles P-C4'-P energy: -84.049 tors. eta vs tors. theta energy: -124.480 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: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2703.400248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.400248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.116156 (E_RNA) where: Base-Base interactions energy: -1885.310 where: short stacking energy: -772.289 Base-Backbone interact. energy: -4.080 local terms energy: -815.725485 where: bonds (distance) C4'-P energy: -144.708 bonds (distance) P-C4' energy: -166.308 flat angles C4'-P-C4' energy: -176.862 flat angles P-C4'-P energy: -108.084 tors. eta vs tors. theta energy: -219.764 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2580.073038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.073038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.076834 (E_RNA) where: Base-Base interactions energy: -1801.302 where: short stacking energy: -748.337 Base-Backbone interact. energy: -5.477 local terms energy: -774.298131 where: bonds (distance) C4'-P energy: -138.639 bonds (distance) P-C4' energy: -163.002 flat angles C4'-P-C4' energy: -171.698 flat angles P-C4'-P energy: -98.133 tors. eta vs tors. theta energy: -202.826 Dist. restrs. and SS energy: 1.004 (S_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: 227 Temperature: 1.000000 Total energy: -2550.682474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.682474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.612597 (E_RNA) where: Base-Base interactions energy: -1771.130 where: short stacking energy: -744.576 Base-Backbone interact. energy: -5.804 local terms energy: -776.678810 where: bonds (distance) C4'-P energy: -123.620 bonds (distance) P-C4' energy: -140.310 flat angles C4'-P-C4' energy: -184.742 flat angles P-C4'-P energy: -110.398 tors. eta vs tors. theta energy: -217.610 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -2379.669525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.669525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.470247 (E_RNA) where: Base-Base interactions energy: -1652.918 where: short stacking energy: -690.887 Base-Backbone interact. energy: -1.352 local terms energy: -727.200272 where: bonds (distance) C4'-P energy: -148.677 bonds (distance) P-C4' energy: -128.050 flat angles C4'-P-C4' energy: -157.824 flat angles P-C4'-P energy: -107.810 tors. eta vs tors. theta energy: -184.838 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: 5, replica: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -2292.992732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.992732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.695953 (E_RNA) where: Base-Base interactions energy: -1570.680 where: short stacking energy: -663.594 Base-Backbone interact. energy: -3.547 local terms energy: -720.468314 where: bonds (distance) C4'-P energy: -113.260 bonds (distance) P-C4' energy: -148.222 flat angles C4'-P-C4' energy: -150.179 flat angles P-C4'-P energy: -121.746 tors. eta vs tors. theta energy: -187.061 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -2199.954321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.954321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.923955 (E_RNA) where: Base-Base interactions energy: -1558.311 where: short stacking energy: -664.126 Base-Backbone interact. energy: -4.298 local terms energy: -639.315391 where: bonds (distance) C4'-P energy: -129.767 bonds (distance) P-C4' energy: -120.514 flat angles C4'-P-C4' energy: -130.103 flat angles P-C4'-P energy: -90.536 tors. eta vs tors. theta energy: -168.395 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -2123.237073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.237073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.962560 (E_RNA) where: Base-Base interactions energy: -1499.314 where: short stacking energy: -630.498 Base-Backbone interact. energy: 1.889 local terms energy: -629.537456 where: bonds (distance) C4'-P energy: -122.985 bonds (distance) P-C4' energy: -105.753 flat angles C4'-P-C4' energy: -143.096 flat angles P-C4'-P energy: -84.534 tors. eta vs tors. theta energy: -173.170 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: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -2050.196528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.196528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.791491 (E_RNA) where: Base-Base interactions energy: -1417.794 where: short stacking energy: -582.921 Base-Backbone interact. energy: 4.737 local terms energy: -639.734475 where: bonds (distance) C4'-P energy: -105.326 bonds (distance) P-C4' energy: -116.390 flat angles C4'-P-C4' energy: -155.413 flat angles P-C4'-P energy: -110.581 tors. eta vs tors. theta energy: -152.024 Dist. restrs. and SS energy: 2.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -2027.933882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.933882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.963633 (E_RNA) where: Base-Base interactions energy: -1382.908 where: short stacking energy: -565.477 Base-Backbone interact. energy: 4.345 local terms energy: -654.400923 where: bonds (distance) C4'-P energy: -121.034 bonds (distance) P-C4' energy: -113.708 flat angles C4'-P-C4' energy: -149.258 flat angles P-C4'-P energy: -103.705 tors. eta vs tors. theta energy: -166.696 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1843.211532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.211532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.556524 (E_RNA) where: Base-Base interactions energy: -1332.496 where: short stacking energy: -521.834 Base-Backbone interact. energy: -2.049 local terms energy: -514.011203 where: bonds (distance) C4'-P energy: -100.401 bonds (distance) P-C4' energy: -93.917 flat angles C4'-P-C4' energy: -124.472 flat angles P-C4'-P energy: -63.625 tors. eta vs tors. theta energy: -131.595 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2727.803558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.803558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.206491 (E_RNA) where: Base-Base interactions energy: -1908.799 where: short stacking energy: -774.514 Base-Backbone interact. energy: -3.115 local terms energy: -818.292123 where: bonds (distance) C4'-P energy: -158.634 bonds (distance) P-C4' energy: -142.169 flat angles C4'-P-C4' energy: -176.823 flat angles P-C4'-P energy: -122.995 tors. eta vs tors. theta energy: -217.670 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2593.214946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.214946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.220454 (E_RNA) where: Base-Base interactions energy: -1785.106 where: short stacking energy: -731.098 Base-Backbone interact. energy: -2.235 local terms energy: -807.880030 where: bonds (distance) C4'-P energy: -155.151 bonds (distance) P-C4' energy: -154.683 flat angles C4'-P-C4' energy: -173.826 flat angles P-C4'-P energy: -114.413 tors. eta vs tors. theta energy: -209.806 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2538.135656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.135656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.226776 (E_RNA) where: Base-Base interactions energy: -1762.059 where: short stacking energy: -714.522 Base-Backbone interact. energy: -6.208 local terms energy: -771.959528 where: bonds (distance) C4'-P energy: -135.310 bonds (distance) P-C4' energy: -149.354 flat angles C4'-P-C4' energy: -170.495 flat angles P-C4'-P energy: -111.106 tors. eta vs tors. theta energy: -205.695 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: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -2367.294533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.294533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.566230 (E_RNA) where: Base-Base interactions energy: -1631.184 where: short stacking energy: -679.081 Base-Backbone interact. energy: -4.404 local terms energy: -735.978032 where: bonds (distance) C4'-P energy: -130.943 bonds (distance) P-C4' energy: -146.615 flat angles C4'-P-C4' energy: -158.790 flat angles P-C4'-P energy: -106.620 tors. eta vs tors. theta energy: -193.010 Dist. restrs. and SS energy: 4.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -2288.138857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.138857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.015077 (E_RNA) where: Base-Base interactions energy: -1568.447 where: short stacking energy: -673.906 Base-Backbone interact. energy: -3.315 local terms energy: -719.253121 where: bonds (distance) C4'-P energy: -142.585 bonds (distance) P-C4' energy: -136.003 flat angles C4'-P-C4' energy: -152.681 flat angles P-C4'-P energy: -98.445 tors. eta vs tors. theta energy: -189.540 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: 6, replica: 2 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -2205.115772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.115772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.246401 (E_RNA) where: Base-Base interactions energy: -1541.453 where: short stacking energy: -645.932 Base-Backbone interact. energy: -1.292 local terms energy: -664.500773 where: bonds (distance) C4'-P energy: -123.724 bonds (distance) P-C4' energy: -137.783 flat angles C4'-P-C4' energy: -155.208 flat angles P-C4'-P energy: -73.742 tors. eta vs tors. theta energy: -174.043 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: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -2172.842706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.842706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.688833 (E_RNA) where: Base-Base interactions energy: -1474.090 where: short stacking energy: -603.994 Base-Backbone interact. energy: -0.478 local terms energy: -702.120953 where: bonds (distance) C4'-P energy: -124.541 bonds (distance) P-C4' energy: -146.074 flat angles C4'-P-C4' energy: -162.229 flat angles P-C4'-P energy: -92.655 tors. eta vs tors. theta energy: -176.622 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -2093.760611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.760611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.536943 (E_RNA) where: Base-Base interactions energy: -1468.436 where: short stacking energy: -602.797 Base-Backbone interact. energy: 1.568 local terms energy: -629.669670 where: bonds (distance) C4'-P energy: -116.352 bonds (distance) P-C4' energy: -126.675 flat angles C4'-P-C4' energy: -144.219 flat angles P-C4'-P energy: -80.021 tors. eta vs tors. theta energy: -162.402 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: 9, replica: 5 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -2040.629971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.629971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.360976 (E_RNA) where: Base-Base interactions energy: -1394.796 where: short stacking energy: -565.384 Base-Backbone interact. energy: 0.361 local terms energy: -652.926041 where: bonds (distance) C4'-P energy: -124.727 bonds (distance) P-C4' energy: -142.927 flat angles C4'-P-C4' energy: -142.942 flat angles P-C4'-P energy: -90.408 tors. eta vs tors. theta energy: -151.922 Dist. restrs. and SS energy: 6.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1903.696766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.696766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.002459 (E_RNA) where: Base-Base interactions energy: -1311.547 where: short stacking energy: -516.338 Base-Backbone interact. energy: -3.150 local terms energy: -593.305676 where: bonds (distance) C4'-P energy: -125.811 bonds (distance) P-C4' energy: -129.546 flat angles C4'-P-C4' energy: -119.172 flat angles P-C4'-P energy: -83.673 tors. eta vs tors. theta energy: -135.104 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2737.768782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.768782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.776492 (E_RNA) where: Base-Base interactions energy: -1917.584 where: short stacking energy: -806.877 Base-Backbone interact. energy: -6.576 local terms energy: -815.616217 where: bonds (distance) C4'-P energy: -147.413 bonds (distance) P-C4' energy: -152.856 flat angles C4'-P-C4' energy: -169.294 flat angles P-C4'-P energy: -103.250 tors. eta vs tors. theta energy: -242.803 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2602.399599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.399599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.549835 (E_RNA) where: Base-Base interactions energy: -1802.319 where: short stacking energy: -747.564 Base-Backbone interact. energy: -4.641 local terms energy: -797.590443 where: bonds (distance) C4'-P energy: -143.739 bonds (distance) P-C4' energy: -139.108 flat angles C4'-P-C4' energy: -167.594 flat angles P-C4'-P energy: -124.475 tors. eta vs tors. theta energy: -222.675 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2485.762698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.762698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.767998 (E_RNA) where: Base-Base interactions energy: -1729.336 where: short stacking energy: -739.155 Base-Backbone interact. energy: 3.268 local terms energy: -761.699880 where: bonds (distance) C4'-P energy: -152.269 bonds (distance) P-C4' energy: -132.242 flat angles C4'-P-C4' energy: -159.442 flat angles P-C4'-P energy: -114.121 tors. eta vs tors. theta energy: -203.626 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -2406.609469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2406.609469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.096509 (E_RNA) where: Base-Base interactions energy: -1671.947 where: short stacking energy: -695.349 Base-Backbone interact. energy: -0.696 local terms energy: -736.453738 where: bonds (distance) C4'-P energy: -136.360 bonds (distance) P-C4' energy: -147.397 flat angles C4'-P-C4' energy: -151.891 flat angles P-C4'-P energy: -97.321 tors. eta vs tors. theta energy: -203.484 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -2296.494390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.494390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.344201 (E_RNA) where: Base-Base interactions energy: -1586.568 where: short stacking energy: -673.697 Base-Backbone interact. energy: -3.681 local terms energy: -709.095767 where: bonds (distance) C4'-P energy: -145.830 bonds (distance) P-C4' energy: -137.151 flat angles C4'-P-C4' energy: -150.044 flat angles P-C4'-P energy: -95.010 tors. eta vs tors. theta energy: -181.062 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: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -2168.472399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.472399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2170.624395 (E_RNA) where: Base-Base interactions energy: -1532.368 where: short stacking energy: -649.205 Base-Backbone interact. energy: 2.079 local terms energy: -640.335913 where: bonds (distance) C4'-P energy: -137.208 bonds (distance) P-C4' energy: -119.235 flat angles C4'-P-C4' energy: -132.217 flat angles P-C4'-P energy: -79.575 tors. eta vs tors. theta energy: -172.100 Dist. restrs. and SS energy: 2.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -2118.231818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.231818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.042112 (E_RNA) where: Base-Base interactions energy: -1455.973 where: short stacking energy: -595.383 Base-Backbone interact. energy: -3.534 local terms energy: -660.534699 where: bonds (distance) C4'-P energy: -133.451 bonds (distance) P-C4' energy: -132.334 flat angles C4'-P-C4' energy: -150.130 flat angles P-C4'-P energy: -83.460 tors. eta vs tors. theta energy: -161.160 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -2080.027099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.027099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.029075 (E_RNA) where: Base-Base interactions energy: -1456.385 where: short stacking energy: -627.442 Base-Backbone interact. energy: 0.996 local terms energy: -628.639619 where: bonds (distance) C4'-P energy: -102.271 bonds (distance) P-C4' energy: -131.949 flat angles C4'-P-C4' energy: -129.820 flat angles P-C4'-P energy: -89.349 tors. eta vs tors. theta energy: -175.251 Dist. restrs. and SS energy: 4.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -2000.725992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.725992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.530921 (E_RNA) where: Base-Base interactions energy: -1403.022 where: short stacking energy: -555.830 Base-Backbone interact. energy: -5.180 local terms energy: -595.329173 where: bonds (distance) C4'-P energy: -94.900 bonds (distance) P-C4' energy: -114.138 flat angles C4'-P-C4' energy: -146.959 flat angles P-C4'-P energy: -80.946 tors. eta vs tors. theta energy: -158.387 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1871.227909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.227909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.012648 (E_RNA) where: Base-Base interactions energy: -1297.649 where: short stacking energy: -510.092 Base-Backbone interact. energy: -1.441 local terms energy: -577.922443 where: bonds (distance) C4'-P energy: -97.539 bonds (distance) P-C4' energy: -121.859 flat angles C4'-P-C4' energy: -147.205 flat angles P-C4'-P energy: -81.892 tors. eta vs tors. theta energy: -129.428 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2733.689559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.689559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.616337 (E_RNA) where: Base-Base interactions energy: -1915.453 where: short stacking energy: -751.487 Base-Backbone interact. energy: -7.118 local terms energy: -814.045246 where: bonds (distance) C4'-P energy: -150.741 bonds (distance) P-C4' energy: -154.208 flat angles C4'-P-C4' energy: -169.611 flat angles P-C4'-P energy: -117.596 tors. eta vs tors. theta energy: -221.890 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: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2591.285028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.285028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.355860 (E_RNA) where: Base-Base interactions energy: -1797.905 where: short stacking energy: -727.239 Base-Backbone interact. energy: -3.862 local terms energy: -791.588392 where: bonds (distance) C4'-P energy: -150.672 bonds (distance) P-C4' energy: -136.057 flat angles C4'-P-C4' energy: -175.559 flat angles P-C4'-P energy: -110.642 tors. eta vs tors. theta energy: -218.659 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -2497.986327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.986327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.462142 (E_RNA) where: Base-Base interactions energy: -1743.327 where: short stacking energy: -755.337 Base-Backbone interact. energy: -1.957 local terms energy: -754.177828 where: bonds (distance) C4'-P energy: -137.851 bonds (distance) P-C4' energy: -139.739 flat angles C4'-P-C4' energy: -160.074 flat angles P-C4'-P energy: -97.576 tors. eta vs tors. theta energy: -218.937 Dist. restrs. and SS energy: 1.476 (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: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2441.027691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.027691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.174431 (E_RNA) where: Base-Base interactions energy: -1726.606 where: short stacking energy: -694.542 Base-Backbone interact. energy: 0.180 local terms energy: -716.748774 where: bonds (distance) C4'-P energy: -138.347 bonds (distance) P-C4' energy: -120.866 flat angles C4'-P-C4' energy: -165.102 flat angles P-C4'-P energy: -97.306 tors. eta vs tors. theta energy: -195.128 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: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -2344.318793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.318793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.086346 (E_RNA) where: Base-Base interactions energy: -1626.788 where: short stacking energy: -654.246 Base-Backbone interact. energy: 1.367 local terms energy: -720.665086 where: bonds (distance) C4'-P energy: -127.966 bonds (distance) P-C4' energy: -144.058 flat angles C4'-P-C4' energy: -147.389 flat angles P-C4'-P energy: -104.174 tors. eta vs tors. theta energy: -197.078 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: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -2196.641529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.641529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.977112 (E_RNA) where: Base-Base interactions energy: -1513.328 where: short stacking energy: -636.518 Base-Backbone interact. energy: -3.211 local terms energy: -685.438764 where: bonds (distance) C4'-P energy: -123.565 bonds (distance) P-C4' energy: -155.002 flat angles C4'-P-C4' energy: -145.339 flat angles P-C4'-P energy: -77.097 tors. eta vs tors. theta energy: -184.436 Dist. restrs. and SS energy: 5.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -2128.480827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.480827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.516886 (E_RNA) where: Base-Base interactions energy: -1491.286 where: short stacking energy: -616.792 Base-Backbone interact. energy: -1.260 local terms energy: -638.970956 where: bonds (distance) C4'-P energy: -107.006 bonds (distance) P-C4' energy: -108.054 flat angles C4'-P-C4' energy: -157.898 flat angles P-C4'-P energy: -92.490 tors. eta vs tors. theta energy: -173.523 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: 8, replica: 2 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -2071.234045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.234045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.634350 (E_RNA) where: Base-Base interactions energy: -1445.022 where: short stacking energy: -577.201 Base-Backbone interact. energy: 2.201 local terms energy: -631.813128 where: bonds (distance) C4'-P energy: -118.273 bonds (distance) P-C4' energy: -129.086 flat angles C4'-P-C4' energy: -136.154 flat angles P-C4'-P energy: -89.511 tors. eta vs tors. theta energy: -158.789 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: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1927.334026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.334026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.707269 (E_RNA) where: Base-Base interactions energy: -1318.321 where: short stacking energy: -542.182 Base-Backbone interact. energy: 5.501 local terms energy: -621.887353 where: bonds (distance) C4'-P energy: -114.636 bonds (distance) P-C4' energy: -139.751 flat angles C4'-P-C4' energy: -149.020 flat angles P-C4'-P energy: -77.286 tors. eta vs tors. theta energy: -141.195 Dist. restrs. and SS energy: 7.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1913.633586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.633586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.049284 (E_RNA) where: Base-Base interactions energy: -1367.859 where: short stacking energy: -551.341 Base-Backbone interact. energy: 0.560 local terms energy: -551.750300 where: bonds (distance) C4'-P energy: -109.574 bonds (distance) P-C4' energy: -111.701 flat angles C4'-P-C4' energy: -113.925 flat angles P-C4'-P energy: -71.185 tors. eta vs tors. theta energy: -145.365 Dist. restrs. and SS energy: 5.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2748.016246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2748.016246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2750.373338 (E_RNA) where: Base-Base interactions energy: -1940.549 where: short stacking energy: -814.381 Base-Backbone interact. energy: -4.483 local terms energy: -805.342272 where: bonds (distance) C4'-P energy: -148.276 bonds (distance) P-C4' energy: -132.929 flat angles C4'-P-C4' energy: -174.098 flat angles P-C4'-P energy: -120.840 tors. eta vs tors. theta energy: -229.199 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: 6 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2602.578549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.578549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2604.767596 (E_RNA) where: Base-Base interactions energy: -1805.560 where: short stacking energy: -770.030 Base-Backbone interact. energy: -1.156 local terms energy: -798.052032 where: bonds (distance) C4'-P energy: -139.285 bonds (distance) P-C4' energy: -142.649 flat angles C4'-P-C4' energy: -177.498 flat angles P-C4'-P energy: -122.190 tors. eta vs tors. theta energy: -216.431 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: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2508.178403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.178403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.943262 (E_RNA) where: Base-Base interactions energy: -1733.336 where: short stacking energy: -732.882 Base-Backbone interact. energy: -4.558 local terms energy: -772.049362 where: bonds (distance) C4'-P energy: -131.627 bonds (distance) P-C4' energy: -139.582 flat angles C4'-P-C4' energy: -169.304 flat angles P-C4'-P energy: -117.459 tors. eta vs tors. theta energy: -214.077 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -2502.527469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.527469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.428606 (E_RNA) where: Base-Base interactions energy: -1750.365 where: short stacking energy: -706.927 Base-Backbone interact. energy: 0.558 local terms energy: -754.621956 where: bonds (distance) C4'-P energy: -149.383 bonds (distance) P-C4' energy: -148.358 flat angles C4'-P-C4' energy: -159.775 flat angles P-C4'-P energy: -96.919 tors. eta vs tors. theta energy: -200.187 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -2298.898244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.898244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.475849 (E_RNA) where: Base-Base interactions energy: -1591.119 where: short stacking energy: -677.766 Base-Backbone interact. energy: -2.444 local terms energy: -707.912645 where: bonds (distance) C4'-P energy: -126.190 bonds (distance) P-C4' energy: -139.764 flat angles C4'-P-C4' energy: -152.951 flat angles P-C4'-P energy: -101.703 tors. eta vs tors. theta energy: -187.304 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -2215.412574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.412574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.070160 (E_RNA) where: Base-Base interactions energy: -1534.506 where: short stacking energy: -635.268 Base-Backbone interact. energy: -3.996 local terms energy: -678.568298 where: bonds (distance) C4'-P energy: -134.445 bonds (distance) P-C4' energy: -129.212 flat angles C4'-P-C4' energy: -148.040 flat angles P-C4'-P energy: -93.314 tors. eta vs tors. theta energy: -173.558 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -2135.387749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.387749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.957051 (E_RNA) where: Base-Base interactions energy: -1452.568 where: short stacking energy: -608.023 Base-Backbone interact. energy: -3.564 local terms energy: -681.825019 where: bonds (distance) C4'-P energy: -125.834 bonds (distance) P-C4' energy: -138.633 flat angles C4'-P-C4' energy: -157.766 flat angles P-C4'-P energy: -88.075 tors. eta vs tors. theta energy: -171.516 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: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -2050.906043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.906043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.677870 (E_RNA) where: Base-Base interactions energy: -1406.834 where: short stacking energy: -601.421 Base-Backbone interact. energy: 1.842 local terms energy: -648.686587 where: bonds (distance) C4'-P energy: -120.613 bonds (distance) P-C4' energy: -129.215 flat angles C4'-P-C4' energy: -149.259 flat angles P-C4'-P energy: -86.747 tors. eta vs tors. theta energy: -162.853 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1934.107468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.107468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.513940 (E_RNA) where: Base-Base interactions energy: -1368.737 where: short stacking energy: -550.572 Base-Backbone interact. energy: -2.666 local terms energy: -566.110970 where: bonds (distance) C4'-P energy: -88.889 bonds (distance) P-C4' energy: -114.241 flat angles C4'-P-C4' energy: -139.731 flat angles P-C4'-P energy: -73.924 tors. eta vs tors. theta energy: -149.326 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: 10, replica: 5 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1873.705110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.705110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.130254 (E_RNA) where: Base-Base interactions energy: -1308.347 where: short stacking energy: -525.701 Base-Backbone interact. energy: 6.117 local terms energy: -582.900866 where: bonds (distance) C4'-P energy: -110.147 bonds (distance) P-C4' energy: -124.163 flat angles C4'-P-C4' energy: -127.395 flat angles P-C4'-P energy: -85.791 tors. eta vs tors. theta energy: -135.405 Dist. restrs. and SS energy: 11.425 (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: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2744.540855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.540855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.637909 (E_RNA) where: Base-Base interactions energy: -1923.507 where: short stacking energy: -797.928 Base-Backbone interact. energy: -5.802 local terms energy: -817.328636 where: bonds (distance) C4'-P energy: -139.664 bonds (distance) P-C4' energy: -155.467 flat angles C4'-P-C4' energy: -172.282 flat angles P-C4'-P energy: -119.080 tors. eta vs tors. theta energy: -230.836 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2624.329636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.329636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.915749 (E_RNA) where: Base-Base interactions energy: -1822.765 where: short stacking energy: -757.855 Base-Backbone interact. energy: -3.973 local terms energy: -800.177733 where: bonds (distance) C4'-P energy: -137.649 bonds (distance) P-C4' energy: -148.443 flat angles C4'-P-C4' energy: -166.690 flat angles P-C4'-P energy: -127.213 tors. eta vs tors. theta energy: -220.183 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: 3, replica: 3 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2543.176560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.176560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.692294 (E_RNA) where: Base-Base interactions energy: -1784.433 where: short stacking energy: -715.243 Base-Backbone interact. energy: -3.698 local terms energy: -757.561659 where: bonds (distance) C4'-P energy: -130.735 bonds (distance) P-C4' energy: -138.833 flat angles C4'-P-C4' energy: -170.752 flat angles P-C4'-P energy: -108.292 tors. eta vs tors. theta energy: -208.950 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: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2425.754770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.754770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.311466 (E_RNA) where: Base-Base interactions energy: -1687.948 where: short stacking energy: -712.714 Base-Backbone interact. energy: 4.436 local terms energy: -743.799598 where: bonds (distance) C4'-P energy: -130.187 bonds (distance) P-C4' energy: -142.269 flat angles C4'-P-C4' energy: -171.843 flat angles P-C4'-P energy: -102.774 tors. eta vs tors. theta energy: -196.726 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -2269.770147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.770147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.562804 (E_RNA) where: Base-Base interactions energy: -1557.360 where: short stacking energy: -652.477 Base-Backbone interact. energy: 1.851 local terms energy: -716.053580 where: bonds (distance) C4'-P energy: -135.186 bonds (distance) P-C4' energy: -124.031 flat angles C4'-P-C4' energy: -164.388 flat angles P-C4'-P energy: -106.344 tors. eta vs tors. theta energy: -186.106 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -2193.047336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.047336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.720998 (E_RNA) where: Base-Base interactions energy: -1544.013 where: short stacking energy: -642.292 Base-Backbone interact. energy: -0.153 local terms energy: -653.554989 where: bonds (distance) C4'-P energy: -115.552 bonds (distance) P-C4' energy: -126.340 flat angles C4'-P-C4' energy: -145.405 flat angles P-C4'-P energy: -84.643 tors. eta vs tors. theta energy: -181.614 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -2090.518293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.518293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.393995 (E_RNA) where: Base-Base interactions energy: -1458.514 where: short stacking energy: -594.928 Base-Backbone interact. energy: -1.239 local terms energy: -632.640690 where: bonds (distance) C4'-P energy: -114.716 bonds (distance) P-C4' energy: -117.900 flat angles C4'-P-C4' energy: -148.531 flat angles P-C4'-P energy: -83.296 tors. eta vs tors. theta energy: -168.197 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -2072.363205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.363205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.792433 (E_RNA) where: Base-Base interactions energy: -1449.269 where: short stacking energy: -581.510 Base-Backbone interact. energy: 0.485 local terms energy: -626.008417 where: bonds (distance) C4'-P energy: -103.390 bonds (distance) P-C4' energy: -137.134 flat angles C4'-P-C4' energy: -149.839 flat angles P-C4'-P energy: -76.882 tors. eta vs tors. theta energy: -158.763 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1966.649262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.649262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.387735 (E_RNA) where: Base-Base interactions energy: -1373.975 where: short stacking energy: -567.531 Base-Backbone interact. energy: -3.218 local terms energy: -593.194550 where: bonds (distance) C4'-P energy: -106.161 bonds (distance) P-C4' energy: -108.868 flat angles C4'-P-C4' energy: -146.474 flat angles P-C4'-P energy: -76.509 tors. eta vs tors. theta energy: -155.183 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: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1866.816921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.816921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.337472 (E_RNA) where: Base-Base interactions energy: -1286.364 where: short stacking energy: -508.044 Base-Backbone interact. energy: -1.054 local terms energy: -588.919951 where: bonds (distance) C4'-P energy: -108.679 bonds (distance) P-C4' energy: -121.411 flat angles C4'-P-C4' energy: -127.255 flat angles P-C4'-P energy: -100.546 tors. eta vs tors. theta energy: -131.029 Dist. restrs. and SS energy: 9.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2760.281277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2760.281277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2762.182475 (E_RNA) where: Base-Base interactions energy: -1950.007 where: short stacking energy: -810.924 Base-Backbone interact. energy: -4.408 local terms energy: -807.767998 where: bonds (distance) C4'-P energy: -148.445 bonds (distance) P-C4' energy: -146.421 flat angles C4'-P-C4' energy: -168.784 flat angles P-C4'-P energy: -120.367 tors. eta vs tors. theta energy: -223.751 Dist. restrs. and SS energy: 1.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2631.730199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.730199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.532186 (E_RNA) where: Base-Base interactions energy: -1823.533 where: short stacking energy: -756.083 Base-Backbone interact. energy: -4.984 local terms energy: -805.014820 where: bonds (distance) C4'-P energy: -154.489 bonds (distance) P-C4' energy: -140.738 flat angles C4'-P-C4' energy: -167.805 flat angles P-C4'-P energy: -111.339 tors. eta vs tors. theta energy: -230.643 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2558.060427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.060427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.641644 (E_RNA) where: Base-Base interactions energy: -1783.416 where: short stacking energy: -726.042 Base-Backbone interact. energy: -3.422 local terms energy: -773.803178 where: bonds (distance) C4'-P energy: -158.386 bonds (distance) P-C4' energy: -148.654 flat angles C4'-P-C4' energy: -162.751 flat angles P-C4'-P energy: -95.414 tors. eta vs tors. theta energy: -208.598 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -2408.894135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.894135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.711949 (E_RNA) where: Base-Base interactions energy: -1656.560 where: short stacking energy: -701.791 Base-Backbone interact. energy: 0.131 local terms energy: -754.283911 where: bonds (distance) C4'-P energy: -138.437 bonds (distance) P-C4' energy: -140.966 flat angles C4'-P-C4' energy: -160.659 flat angles P-C4'-P energy: -107.606 tors. eta vs tors. theta energy: -206.616 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: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -2296.328723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.328723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.329168 (E_RNA) where: Base-Base interactions energy: -1584.249 where: short stacking energy: -649.129 Base-Backbone interact. energy: -2.000 local terms energy: -712.079368 where: bonds (distance) C4'-P energy: -127.734 bonds (distance) P-C4' energy: -131.777 flat angles C4'-P-C4' energy: -162.902 flat angles P-C4'-P energy: -103.565 tors. eta vs tors. theta energy: -186.102 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -2171.791430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.791430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.781854 (E_RNA) where: Base-Base interactions energy: -1497.221 where: short stacking energy: -642.037 Base-Backbone interact. energy: -3.597 local terms energy: -679.964126 where: bonds (distance) C4'-P energy: -126.366 bonds (distance) P-C4' energy: -135.241 flat angles C4'-P-C4' energy: -139.938 flat angles P-C4'-P energy: -99.319 tors. eta vs tors. theta energy: -179.100 Dist. restrs. and SS energy: 8.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -2139.582759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.582759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.350067 (E_RNA) where: Base-Base interactions energy: -1483.154 where: short stacking energy: -610.873 Base-Backbone interact. energy: 1.112 local terms energy: -660.307984 where: bonds (distance) C4'-P energy: -132.721 bonds (distance) P-C4' energy: -121.192 flat angles C4'-P-C4' energy: -150.524 flat angles P-C4'-P energy: -89.059 tors. eta vs tors. theta energy: -166.812 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: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -2030.169055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.169055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.760609 (E_RNA) where: Base-Base interactions energy: -1432.320 where: short stacking energy: -576.521 Base-Backbone interact. energy: 0.581 local terms energy: -600.021137 where: bonds (distance) C4'-P energy: -122.214 bonds (distance) P-C4' energy: -101.914 flat angles C4'-P-C4' energy: -141.568 flat angles P-C4'-P energy: -81.759 tors. eta vs tors. theta energy: -152.566 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -2046.550632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.550632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.466919 (E_RNA) where: Base-Base interactions energy: -1444.843 where: short stacking energy: -595.186 Base-Backbone interact. energy: 7.401 local terms energy: -612.025002 where: bonds (distance) C4'-P energy: -116.857 bonds (distance) P-C4' energy: -110.753 flat angles C4'-P-C4' energy: -123.092 flat angles P-C4'-P energy: -94.050 tors. eta vs tors. theta energy: -167.272 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1885.584177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.584177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.628040 (E_RNA) where: Base-Base interactions energy: -1344.915 where: short stacking energy: -534.954 Base-Backbone interact. energy: -0.952 local terms energy: -552.760980 where: bonds (distance) C4'-P energy: -110.814 bonds (distance) P-C4' energy: -100.082 flat angles C4'-P-C4' energy: -133.360 flat angles P-C4'-P energy: -72.296 tors. eta vs tors. theta energy: -136.209 Dist. restrs. and SS energy: 13.044 (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: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2762.853036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2762.853036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2765.406165 (E_RNA) where: Base-Base interactions energy: -1938.142 where: short stacking energy: -792.993 Base-Backbone interact. energy: -2.438 local terms energy: -824.825261 where: bonds (distance) C4'-P energy: -137.170 bonds (distance) P-C4' energy: -154.396 flat angles C4'-P-C4' energy: -175.841 flat angles P-C4'-P energy: -128.075 tors. eta vs tors. theta energy: -229.344 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: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2592.849571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.849571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.770839 (E_RNA) where: Base-Base interactions energy: -1802.180 where: short stacking energy: -755.894 Base-Backbone interact. energy: -6.685 local terms energy: -785.905254 where: bonds (distance) C4'-P energy: -130.296 bonds (distance) P-C4' energy: -139.709 flat angles C4'-P-C4' energy: -178.098 flat angles P-C4'-P energy: -120.388 tors. eta vs tors. theta energy: -217.414 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2528.731081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.731081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2530.700906 (E_RNA) where: Base-Base interactions energy: -1785.752 where: short stacking energy: -719.532 Base-Backbone interact. energy: -3.329 local terms energy: -741.620180 where: bonds (distance) C4'-P energy: -135.139 bonds (distance) P-C4' energy: -144.614 flat angles C4'-P-C4' energy: -153.095 flat angles P-C4'-P energy: -99.261 tors. eta vs tors. theta energy: -209.512 Dist. restrs. and SS energy: 1.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -2366.793571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.793571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.391907 (E_RNA) where: Base-Base interactions energy: -1653.589 where: short stacking energy: -683.143 Base-Backbone interact. energy: -2.743 local terms energy: -713.060421 where: bonds (distance) C4'-P energy: -133.845 bonds (distance) P-C4' energy: -130.969 flat angles C4'-P-C4' energy: -141.354 flat angles P-C4'-P energy: -125.705 tors. eta vs tors. theta energy: -181.188 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -2277.708600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.708600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.132224 (E_RNA) where: Base-Base interactions energy: -1583.667 where: short stacking energy: -673.994 Base-Backbone interact. energy: -1.088 local terms energy: -695.377011 where: bonds (distance) C4'-P energy: -123.999 bonds (distance) P-C4' energy: -117.504 flat angles C4'-P-C4' energy: -158.073 flat angles P-C4'-P energy: -101.338 tors. eta vs tors. theta energy: -194.462 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -2223.312773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.312773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.323007 (E_RNA) where: Base-Base interactions energy: -1534.779 where: short stacking energy: -659.805 Base-Backbone interact. energy: 0.174 local terms energy: -691.718730 where: bonds (distance) C4'-P energy: -124.575 bonds (distance) P-C4' energy: -133.096 flat angles C4'-P-C4' energy: -144.020 flat angles P-C4'-P energy: -108.776 tors. eta vs tors. theta energy: -181.252 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: 7, replica: 7 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -2102.747169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.747169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.802098 (E_RNA) where: Base-Base interactions energy: -1475.064 where: short stacking energy: -586.594 Base-Backbone interact. energy: -0.564 local terms energy: -631.174313 where: bonds (distance) C4'-P energy: -116.915 bonds (distance) P-C4' energy: -116.352 flat angles C4'-P-C4' energy: -141.966 flat angles P-C4'-P energy: -92.578 tors. eta vs tors. theta energy: -163.365 Dist. restrs. and SS energy: 4.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -2049.925610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.925610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.073909 (E_RNA) where: Base-Base interactions energy: -1446.953 where: short stacking energy: -567.137 Base-Backbone interact. energy: -0.916 local terms energy: -604.204010 where: bonds (distance) C4'-P energy: -105.659 bonds (distance) P-C4' energy: -124.162 flat angles C4'-P-C4' energy: -125.257 flat angles P-C4'-P energy: -99.159 tors. eta vs tors. theta energy: -149.967 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: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1991.555970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.555970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.788502 (E_RNA) where: Base-Base interactions energy: -1397.578 where: short stacking energy: -574.751 Base-Backbone interact. energy: -3.542 local terms energy: -595.668434 where: bonds (distance) C4'-P energy: -98.026 bonds (distance) P-C4' energy: -112.577 flat angles C4'-P-C4' energy: -140.959 flat angles P-C4'-P energy: -84.805 tors. eta vs tors. theta energy: -159.302 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: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1902.541553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.541553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.012365 (E_RNA) where: Base-Base interactions energy: -1324.996 where: short stacking energy: -550.817 Base-Backbone interact. energy: 0.906 local terms energy: -583.922495 where: bonds (distance) C4'-P energy: -98.729 bonds (distance) P-C4' energy: -129.931 flat angles C4'-P-C4' energy: -135.205 flat angles P-C4'-P energy: -86.685 tors. eta vs tors. theta energy: -133.373 Dist. restrs. and SS energy: 5.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2725.448580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.448580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2727.442078 (E_RNA) where: Base-Base interactions energy: -1919.214 where: short stacking energy: -765.042 Base-Backbone interact. energy: -4.172 local terms energy: -804.055910 where: bonds (distance) C4'-P energy: -146.143 bonds (distance) P-C4' energy: -156.419 flat angles C4'-P-C4' energy: -167.170 flat angles P-C4'-P energy: -110.266 tors. eta vs tors. theta energy: -224.058 Dist. restrs. and SS energy: 1.993 (S_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: 235 Temperature: 0.950000 Total energy: -2586.784764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.784764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.578318 (E_RNA) where: Base-Base interactions energy: -1790.131 where: short stacking energy: -754.256 Base-Backbone interact. energy: -2.217 local terms energy: -796.229559 where: bonds (distance) C4'-P energy: -125.014 bonds (distance) P-C4' energy: -151.023 flat angles C4'-P-C4' energy: -184.575 flat angles P-C4'-P energy: -123.503 tors. eta vs tors. theta energy: -212.114 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2482.317486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.317486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.244124 (E_RNA) where: Base-Base interactions energy: -1726.223 where: short stacking energy: -720.891 Base-Backbone interact. energy: 0.044 local terms energy: -758.065325 where: bonds (distance) C4'-P energy: -144.933 bonds (distance) P-C4' energy: -148.613 flat angles C4'-P-C4' energy: -155.626 flat angles P-C4'-P energy: -104.599 tors. eta vs tors. theta energy: -204.295 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -2389.955642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.955642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.292470 (E_RNA) where: Base-Base interactions energy: -1663.803 where: short stacking energy: -698.950 Base-Backbone interact. energy: -7.009 local terms energy: -721.481392 where: bonds (distance) C4'-P energy: -138.366 bonds (distance) P-C4' energy: -133.590 flat angles C4'-P-C4' energy: -145.619 flat angles P-C4'-P energy: -104.337 tors. eta vs tors. theta energy: -199.569 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -2335.046665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.046665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.255365 (E_RNA) where: Base-Base interactions energy: -1594.844 where: short stacking energy: -676.427 Base-Backbone interact. energy: -3.048 local terms energy: -738.362767 where: bonds (distance) C4'-P energy: -124.706 bonds (distance) P-C4' energy: -154.200 flat angles C4'-P-C4' energy: -162.459 flat angles P-C4'-P energy: -95.159 tors. eta vs tors. theta energy: -201.839 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -2251.046160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.046160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.660002 (E_RNA) where: Base-Base interactions energy: -1571.871 where: short stacking energy: -667.918 Base-Backbone interact. energy: -0.004 local terms energy: -681.785097 where: bonds (distance) C4'-P energy: -117.500 bonds (distance) P-C4' energy: -115.713 flat angles C4'-P-C4' energy: -155.073 flat angles P-C4'-P energy: -97.880 tors. eta vs tors. theta energy: -195.620 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: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -2170.207668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.207668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.616854 (E_RNA) where: Base-Base interactions energy: -1492.076 where: short stacking energy: -630.557 Base-Backbone interact. energy: -3.798 local terms energy: -677.742240 where: bonds (distance) C4'-P energy: -129.271 bonds (distance) P-C4' energy: -116.536 flat angles C4'-P-C4' energy: -145.361 flat angles P-C4'-P energy: -108.859 tors. eta vs tors. theta energy: -177.716 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: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -2025.584762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.584762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.191316 (E_RNA) where: Base-Base interactions energy: -1454.451 where: short stacking energy: -575.220 Base-Backbone interact. energy: -5.253 local terms energy: -568.486771 where: bonds (distance) C4'-P energy: -80.594 bonds (distance) P-C4' energy: -117.095 flat angles C4'-P-C4' energy: -136.796 flat angles P-C4'-P energy: -90.550 tors. eta vs tors. theta energy: -143.452 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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -2002.668992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.668992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.907582 (E_RNA) where: Base-Base interactions energy: -1381.312 where: short stacking energy: -555.358 Base-Backbone interact. energy: 0.115 local terms energy: -625.711026 where: bonds (distance) C4'-P energy: -110.874 bonds (distance) P-C4' energy: -141.078 flat angles C4'-P-C4' energy: -121.385 flat angles P-C4'-P energy: -98.784 tors. eta vs tors. theta energy: -153.591 Dist. restrs. and SS energy: 4.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1894.855128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.855128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.675468 (E_RNA) where: Base-Base interactions energy: -1308.667 where: short stacking energy: -535.077 Base-Backbone interact. energy: -4.719 local terms energy: -585.289714 where: bonds (distance) C4'-P energy: -93.415 bonds (distance) P-C4' energy: -133.648 flat angles C4'-P-C4' energy: -151.722 flat angles P-C4'-P energy: -80.289 tors. eta vs tors. theta energy: -126.216 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: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2717.776046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.776046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.708365 (E_RNA) where: Base-Base interactions energy: -1924.717 where: short stacking energy: -778.102 Base-Backbone interact. energy: -2.616 local terms energy: -792.375025 where: bonds (distance) C4'-P energy: -161.421 bonds (distance) P-C4' energy: -137.401 flat angles C4'-P-C4' energy: -171.909 flat angles P-C4'-P energy: -111.363 tors. eta vs tors. theta energy: -210.281 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2578.330534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2578.330534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.294234 (E_RNA) where: Base-Base interactions energy: -1799.348 where: short stacking energy: -740.578 Base-Backbone interact. energy: -8.279 local terms energy: -772.666641 where: bonds (distance) C4'-P energy: -144.736 bonds (distance) P-C4' energy: -133.273 flat angles C4'-P-C4' energy: -161.011 flat angles P-C4'-P energy: -120.474 tors. eta vs tors. theta energy: -213.172 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: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2473.449365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.449365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.349154 (E_RNA) where: Base-Base interactions energy: -1725.305 where: short stacking energy: -727.469 Base-Backbone interact. energy: -0.116 local terms energy: -751.927616 where: bonds (distance) C4'-P energy: -136.460 bonds (distance) P-C4' energy: -143.045 flat angles C4'-P-C4' energy: -165.086 flat angles P-C4'-P energy: -100.040 tors. eta vs tors. theta energy: -207.297 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: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -2395.398967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2395.398967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.627985 (E_RNA) where: Base-Base interactions energy: -1642.715 where: short stacking energy: -694.672 Base-Backbone interact. energy: -1.991 local terms energy: -752.922016 where: bonds (distance) C4'-P energy: -137.949 bonds (distance) P-C4' energy: -143.057 flat angles C4'-P-C4' energy: -161.197 flat angles P-C4'-P energy: -109.698 tors. eta vs tors. theta energy: -201.022 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -2304.938032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.938032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.665366 (E_RNA) where: Base-Base interactions energy: -1603.596 where: short stacking energy: -656.059 Base-Backbone interact. energy: -3.104 local terms energy: -700.965982 where: bonds (distance) C4'-P energy: -117.042 bonds (distance) P-C4' energy: -140.016 flat angles C4'-P-C4' energy: -160.371 flat angles P-C4'-P energy: -95.587 tors. eta vs tors. theta energy: -187.951 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -2259.633048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.633048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.615715 (E_RNA) where: Base-Base interactions energy: -1577.064 where: short stacking energy: -662.044 Base-Backbone interact. energy: 6.654 local terms energy: -691.205094 where: bonds (distance) C4'-P energy: -142.725 bonds (distance) P-C4' energy: -120.403 flat angles C4'-P-C4' energy: -141.450 flat angles P-C4'-P energy: -92.386 tors. eta vs tors. theta energy: -194.242 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -2097.097221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.097221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.002753 (E_RNA) where: Base-Base interactions energy: -1459.655 where: short stacking energy: -598.796 Base-Backbone interact. energy: -1.904 local terms energy: -638.443991 where: bonds (distance) C4'-P energy: -106.907 bonds (distance) P-C4' energy: -129.014 flat angles C4'-P-C4' energy: -159.323 flat angles P-C4'-P energy: -87.083 tors. eta vs tors. theta energy: -156.118 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -2042.096293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.096293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.801528 (E_RNA) where: Base-Base interactions energy: -1399.044 where: short stacking energy: -561.517 Base-Backbone interact. energy: -0.827 local terms energy: -647.929887 where: bonds (distance) C4'-P energy: -119.911 bonds (distance) P-C4' energy: -118.401 flat angles C4'-P-C4' energy: -156.144 flat angles P-C4'-P energy: -93.020 tors. eta vs tors. theta energy: -160.454 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1983.895383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.895383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.535407 (E_RNA) where: Base-Base interactions energy: -1373.599 where: short stacking energy: -575.874 Base-Backbone interact. energy: 2.869 local terms energy: -618.805987 where: bonds (distance) C4'-P energy: -131.632 bonds (distance) P-C4' energy: -117.937 flat angles C4'-P-C4' energy: -132.667 flat angles P-C4'-P energy: -82.885 tors. eta vs tors. theta energy: -153.685 Dist. restrs. and SS energy: 5.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1909.881007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.881007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.399164 (E_RNA) where: Base-Base interactions energy: -1348.988 where: short stacking energy: -550.673 Base-Backbone interact. energy: 1.208 local terms energy: -569.619458 where: bonds (distance) C4'-P energy: -104.690 bonds (distance) P-C4' energy: -124.339 flat angles C4'-P-C4' energy: -134.818 flat angles P-C4'-P energy: -70.430 tors. eta vs tors. theta energy: -135.342 Dist. restrs. and SS energy: 7.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2690.948952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.948952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.707898 (E_RNA) where: Base-Base interactions energy: -1890.226 where: short stacking energy: -760.491 Base-Backbone interact. energy: -6.201 local terms energy: -796.281154 where: bonds (distance) C4'-P energy: -142.170 bonds (distance) P-C4' energy: -158.527 flat angles C4'-P-C4' energy: -175.918 flat angles P-C4'-P energy: -108.452 tors. eta vs tors. theta energy: -211.215 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: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2588.959152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2588.959152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.704844 (E_RNA) where: Base-Base interactions energy: -1788.213 where: short stacking energy: -749.044 Base-Backbone interact. energy: -6.344 local terms energy: -796.147577 where: bonds (distance) C4'-P energy: -136.786 bonds (distance) P-C4' energy: -148.140 flat angles C4'-P-C4' energy: -171.535 flat angles P-C4'-P energy: -123.701 tors. eta vs tors. theta energy: -215.986 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2519.542237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.542237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.053282 (E_RNA) where: Base-Base interactions energy: -1772.506 where: short stacking energy: -746.064 Base-Backbone interact. energy: -1.582 local terms energy: -746.965542 where: bonds (distance) C4'-P energy: -131.121 bonds (distance) P-C4' energy: -137.043 flat angles C4'-P-C4' energy: -161.713 flat angles P-C4'-P energy: -108.978 tors. eta vs tors. theta energy: -208.110 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2436.868640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.868640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.593675 (E_RNA) where: Base-Base interactions energy: -1665.766 where: short stacking energy: -698.354 Base-Backbone interact. energy: -0.283 local terms energy: -772.544782 where: bonds (distance) C4'-P energy: -151.696 bonds (distance) P-C4' energy: -144.833 flat angles C4'-P-C4' energy: -159.356 flat angles P-C4'-P energy: -106.743 tors. eta vs tors. theta energy: -209.916 Dist. restrs. and SS energy: 1.725 (S_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: 237 Temperature: 1.100000 Total energy: -2238.973259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.973259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.590588 (E_RNA) where: Base-Base interactions energy: -1580.164 where: short stacking energy: -667.434 Base-Backbone interact. energy: 0.840 local terms energy: -662.267154 where: bonds (distance) C4'-P energy: -124.796 bonds (distance) P-C4' energy: -123.054 flat angles C4'-P-C4' energy: -154.762 flat angles P-C4'-P energy: -83.101 tors. eta vs tors. theta energy: -176.554 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: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -2181.671654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.671654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.384200 (E_RNA) where: Base-Base interactions energy: -1540.437 where: short stacking energy: -632.731 Base-Backbone interact. energy: 1.720 local terms energy: -645.667198 where: bonds (distance) C4'-P energy: -110.616 bonds (distance) P-C4' energy: -122.705 flat angles C4'-P-C4' energy: -140.720 flat angles P-C4'-P energy: -101.905 tors. eta vs tors. theta energy: -169.721 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -2149.588038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.588038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.975968 (E_RNA) where: Base-Base interactions energy: -1492.394 where: short stacking energy: -637.817 Base-Backbone interact. energy: 3.720 local terms energy: -664.301393 where: bonds (distance) C4'-P energy: -106.559 bonds (distance) P-C4' energy: -133.563 flat angles C4'-P-C4' energy: -149.822 flat angles P-C4'-P energy: -96.641 tors. eta vs tors. theta energy: -177.716 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -2064.643881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.643881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.560310 (E_RNA) where: Base-Base interactions energy: -1425.252 where: short stacking energy: -585.907 Base-Backbone interact. energy: -3.394 local terms energy: -639.914431 where: bonds (distance) C4'-P energy: -124.419 bonds (distance) P-C4' energy: -129.061 flat angles C4'-P-C4' energy: -134.152 flat angles P-C4'-P energy: -98.899 tors. eta vs tors. theta energy: -153.382 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: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1942.606631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.606631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.509408 (E_RNA) where: Base-Base interactions energy: -1376.133 where: short stacking energy: -536.889 Base-Backbone interact. energy: -2.702 local terms energy: -566.675200 where: bonds (distance) C4'-P energy: -116.523 bonds (distance) P-C4' energy: -120.495 flat angles C4'-P-C4' energy: -113.703 flat angles P-C4'-P energy: -73.109 tors. eta vs tors. theta energy: -142.845 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1926.095398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.095398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.859248 (E_RNA) where: Base-Base interactions energy: -1354.206 where: short stacking energy: -545.108 Base-Backbone interact. energy: 0.349 local terms energy: -575.001714 where: bonds (distance) C4'-P energy: -97.116 bonds (distance) P-C4' energy: -111.370 flat angles C4'-P-C4' energy: -144.699 flat angles P-C4'-P energy: -88.906 tors. eta vs tors. theta energy: -132.911 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2714.782350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.782350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.404070 (E_RNA) where: Base-Base interactions energy: -1891.562 where: short stacking energy: -776.319 Base-Backbone interact. energy: -6.492 local terms energy: -819.349490 where: bonds (distance) C4'-P energy: -154.170 bonds (distance) P-C4' energy: -145.442 flat angles C4'-P-C4' energy: -170.193 flat angles P-C4'-P energy: -128.519 tors. eta vs tors. theta energy: -221.026 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: 2, replica: 6 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2566.558042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2566.558042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2568.317090 (E_RNA) where: Base-Base interactions energy: -1778.663 where: short stacking energy: -751.048 Base-Backbone interact. energy: -1.338 local terms energy: -788.316262 where: bonds (distance) C4'-P energy: -140.179 bonds (distance) P-C4' energy: -153.868 flat angles C4'-P-C4' energy: -161.166 flat angles P-C4'-P energy: -109.732 tors. eta vs tors. theta energy: -223.372 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: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2482.969668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.969668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.054583 (E_RNA) where: Base-Base interactions energy: -1754.728 where: short stacking energy: -728.937 Base-Backbone interact. energy: -1.398 local terms energy: -728.928999 where: bonds (distance) C4'-P energy: -132.797 bonds (distance) P-C4' energy: -144.578 flat angles C4'-P-C4' energy: -151.527 flat angles P-C4'-P energy: -97.920 tors. eta vs tors. theta energy: -202.108 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -2427.793863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.793863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.822588 (E_RNA) where: Base-Base interactions energy: -1663.186 where: short stacking energy: -697.018 Base-Backbone interact. energy: -2.351 local terms energy: -764.285457 where: bonds (distance) C4'-P energy: -139.272 bonds (distance) P-C4' energy: -144.005 flat angles C4'-P-C4' energy: -168.684 flat angles P-C4'-P energy: -108.707 tors. eta vs tors. theta energy: -203.618 Dist. restrs. and SS energy: 2.029 (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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -2274.085861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.085861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.638935 (E_RNA) where: Base-Base interactions energy: -1580.306 where: short stacking energy: -651.372 Base-Backbone interact. energy: -5.429 local terms energy: -690.903802 where: bonds (distance) C4'-P energy: -124.048 bonds (distance) P-C4' energy: -135.809 flat angles C4'-P-C4' energy: -149.833 flat angles P-C4'-P energy: -102.404 tors. eta vs tors. theta energy: -178.810 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: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -2201.727306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.727306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2206.579341 (E_RNA) where: Base-Base interactions energy: -1527.963 where: short stacking energy: -623.045 Base-Backbone interact. energy: -2.764 local terms energy: -675.852131 where: bonds (distance) C4'-P energy: -125.905 bonds (distance) P-C4' energy: -130.770 flat angles C4'-P-C4' energy: -145.691 flat angles P-C4'-P energy: -113.065 tors. eta vs tors. theta energy: -160.420 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -2152.167638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.167638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.856896 (E_RNA) where: Base-Base interactions energy: -1492.372 where: short stacking energy: -607.604 Base-Backbone interact. energy: -0.763 local terms energy: -662.721115 where: bonds (distance) C4'-P energy: -108.378 bonds (distance) P-C4' energy: -118.627 flat angles C4'-P-C4' energy: -159.918 flat angles P-C4'-P energy: -91.679 tors. eta vs tors. theta energy: -184.119 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: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -2084.791584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.791584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.114738 (E_RNA) where: Base-Base interactions energy: -1485.537 where: short stacking energy: -613.476 Base-Backbone interact. energy: -1.816 local terms energy: -603.761728 where: bonds (distance) C4'-P energy: -107.958 bonds (distance) P-C4' energy: -102.960 flat angles C4'-P-C4' energy: -137.480 flat angles P-C4'-P energy: -85.284 tors. eta vs tors. theta energy: -170.079 Dist. restrs. and SS energy: 6.323 (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: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -2005.296190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.296190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.801929 (E_RNA) where: Base-Base interactions energy: -1382.466 where: short stacking energy: -549.995 Base-Backbone interact. energy: 1.695 local terms energy: -627.030466 where: bonds (distance) C4'-P energy: -113.876 bonds (distance) P-C4' energy: -129.782 flat angles C4'-P-C4' energy: -138.322 flat angles P-C4'-P energy: -96.468 tors. eta vs tors. theta energy: -148.582 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: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1955.192077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.192077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.951071 (E_RNA) where: Base-Base interactions energy: -1351.467 where: short stacking energy: -532.425 Base-Backbone interact. energy: -3.139 local terms energy: -603.345336 where: bonds (distance) C4'-P energy: -117.602 bonds (distance) P-C4' energy: -120.445 flat angles C4'-P-C4' energy: -137.822 flat angles P-C4'-P energy: -77.783 tors. eta vs tors. theta energy: -149.693 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: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2707.711928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.711928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.497373 (E_RNA) where: Base-Base interactions energy: -1903.157 where: short stacking energy: -796.066 Base-Backbone interact. energy: -4.905 local terms energy: -803.435334 where: bonds (distance) C4'-P energy: -151.911 bonds (distance) P-C4' energy: -151.730 flat angles C4'-P-C4' energy: -159.711 flat angles P-C4'-P energy: -118.480 tors. eta vs tors. theta energy: -221.602 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2552.244826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.244826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.524472 (E_RNA) where: Base-Base interactions energy: -1767.974 where: short stacking energy: -761.606 Base-Backbone interact. energy: 6.232 local terms energy: -791.782706 where: bonds (distance) C4'-P energy: -157.860 bonds (distance) P-C4' energy: -144.758 flat angles C4'-P-C4' energy: -170.411 flat angles P-C4'-P energy: -99.441 tors. eta vs tors. theta energy: -219.314 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2446.281767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.281767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.595176 (E_RNA) where: Base-Base interactions energy: -1694.252 where: short stacking energy: -717.157 Base-Backbone interact. energy: -1.071 local terms energy: -752.272580 where: bonds (distance) C4'-P energy: -129.258 bonds (distance) P-C4' energy: -150.096 flat angles C4'-P-C4' energy: -161.096 flat angles P-C4'-P energy: -101.898 tors. eta vs tors. theta energy: -209.926 Dist. restrs. and SS energy: 1.313 (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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -2428.116730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.116730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.333016 (E_RNA) where: Base-Base interactions energy: -1701.558 where: short stacking energy: -714.535 Base-Backbone interact. energy: -2.851 local terms energy: -724.924412 where: bonds (distance) C4'-P energy: -132.180 bonds (distance) P-C4' energy: -134.275 flat angles C4'-P-C4' energy: -156.989 flat angles P-C4'-P energy: -101.520 tors. eta vs tors. theta energy: -199.961 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -2270.062064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.062064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.877276 (E_RNA) where: Base-Base interactions energy: -1590.663 where: short stacking energy: -646.599 Base-Backbone interact. energy: -0.582 local terms energy: -680.632296 where: bonds (distance) C4'-P energy: -133.156 bonds (distance) P-C4' energy: -134.028 flat angles C4'-P-C4' energy: -142.344 flat angles P-C4'-P energy: -76.021 tors. eta vs tors. theta energy: -195.083 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: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -2270.580211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.580211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.573534 (E_RNA) where: Base-Base interactions energy: -1551.479 where: short stacking energy: -697.220 Base-Backbone interact. energy: -5.692 local terms energy: -715.402722 where: bonds (distance) C4'-P energy: -124.869 bonds (distance) P-C4' energy: -136.755 flat angles C4'-P-C4' energy: -167.056 flat angles P-C4'-P energy: -88.045 tors. eta vs tors. theta energy: -198.678 Dist. restrs. and SS energy: 1.993 (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: 7 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -2140.871312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.871312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.408979 (E_RNA) where: Base-Base interactions energy: -1501.919 where: short stacking energy: -592.876 Base-Backbone interact. energy: -3.355 local terms energy: -638.135551 where: bonds (distance) C4'-P energy: -110.520 bonds (distance) P-C4' energy: -125.203 flat angles C4'-P-C4' energy: -147.088 flat angles P-C4'-P energy: -92.073 tors. eta vs tors. theta energy: -163.250 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -2076.731328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.731328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.248407 (E_RNA) where: Base-Base interactions energy: -1429.498 where: short stacking energy: -598.818 Base-Backbone interact. energy: -4.515 local terms energy: -647.235884 where: bonds (distance) C4'-P energy: -133.643 bonds (distance) P-C4' energy: -119.217 flat angles C4'-P-C4' energy: -148.109 flat angles P-C4'-P energy: -72.213 tors. eta vs tors. theta energy: -174.053 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: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1971.309377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.309377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.702862 (E_RNA) where: Base-Base interactions energy: -1378.108 where: short stacking energy: -557.697 Base-Backbone interact. energy: -2.029 local terms energy: -595.566674 where: bonds (distance) C4'-P energy: -115.954 bonds (distance) P-C4' energy: -118.963 flat angles C4'-P-C4' energy: -133.588 flat angles P-C4'-P energy: -77.134 tors. eta vs tors. theta energy: -149.927 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: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1912.602860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.602860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.127546 (E_RNA) where: Base-Base interactions energy: -1358.604 where: short stacking energy: -546.272 Base-Backbone interact. energy: 2.166 local terms energy: -559.689821 where: bonds (distance) C4'-P energy: -103.743 bonds (distance) P-C4' energy: -102.283 flat angles C4'-P-C4' energy: -134.400 flat angles P-C4'-P energy: -82.545 tors. eta vs tors. theta energy: -136.719 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: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2749.757941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2749.757941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2751.190563 (E_RNA) where: Base-Base interactions energy: -1920.016 where: short stacking energy: -791.279 Base-Backbone interact. energy: -1.706 local terms energy: -829.468147 where: bonds (distance) C4'-P energy: -149.701 bonds (distance) P-C4' energy: -154.174 flat angles C4'-P-C4' energy: -180.395 flat angles P-C4'-P energy: -121.963 tors. eta vs tors. theta energy: -223.235 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2555.540734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.540734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.277537 (E_RNA) where: Base-Base interactions energy: -1775.629 where: short stacking energy: -746.798 Base-Backbone interact. energy: -3.533 local terms energy: -778.114891 where: bonds (distance) C4'-P energy: -127.543 bonds (distance) P-C4' energy: -141.299 flat angles C4'-P-C4' energy: -179.488 flat angles P-C4'-P energy: -112.844 tors. eta vs tors. theta energy: -216.941 Dist. restrs. and SS energy: 1.737 (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: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2490.244129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.244129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.791469 (E_RNA) where: Base-Base interactions energy: -1724.863 where: short stacking energy: -726.657 Base-Backbone interact. energy: -3.270 local terms energy: -764.657955 where: bonds (distance) C4'-P energy: -145.529 bonds (distance) P-C4' energy: -149.584 flat angles C4'-P-C4' energy: -164.416 flat angles P-C4'-P energy: -101.244 tors. eta vs tors. theta energy: -203.885 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -2414.902193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.902193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.010924 (E_RNA) where: Base-Base interactions energy: -1675.511 where: short stacking energy: -692.154 Base-Backbone interact. energy: -5.151 local terms energy: -738.349165 where: bonds (distance) C4'-P energy: -132.044 bonds (distance) P-C4' energy: -136.451 flat angles C4'-P-C4' energy: -164.043 flat angles P-C4'-P energy: -98.625 tors. eta vs tors. theta energy: -207.186 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -2300.892899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.892899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.738624 (E_RNA) where: Base-Base interactions energy: -1612.321 where: short stacking energy: -696.516 Base-Backbone interact. energy: -0.209 local terms energy: -690.209211 where: bonds (distance) C4'-P energy: -123.599 bonds (distance) P-C4' energy: -122.696 flat angles C4'-P-C4' energy: -156.375 flat angles P-C4'-P energy: -100.288 tors. eta vs tors. theta energy: -187.252 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: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -2203.075721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2203.075721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.276129 (E_RNA) where: Base-Base interactions energy: -1506.932 where: short stacking energy: -617.605 Base-Backbone interact. energy: -0.082 local terms energy: -700.261864 where: bonds (distance) C4'-P energy: -137.485 bonds (distance) P-C4' energy: -131.616 flat angles C4'-P-C4' energy: -162.216 flat angles P-C4'-P energy: -105.041 tors. eta vs tors. theta energy: -163.904 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -2171.268614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.268614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.596279 (E_RNA) where: Base-Base interactions energy: -1514.136 where: short stacking energy: -630.111 Base-Backbone interact. energy: -7.580 local terms energy: -652.880421 where: bonds (distance) C4'-P energy: -111.405 bonds (distance) P-C4' energy: -114.633 flat angles C4'-P-C4' energy: -154.168 flat angles P-C4'-P energy: -103.562 tors. eta vs tors. theta energy: -169.113 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -2071.782584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.782584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.885643 (E_RNA) where: Base-Base interactions energy: -1428.232 where: short stacking energy: -580.807 Base-Backbone interact. energy: 0.101 local terms energy: -645.755308 where: bonds (distance) C4'-P energy: -138.924 bonds (distance) P-C4' energy: -132.664 flat angles C4'-P-C4' energy: -144.278 flat angles P-C4'-P energy: -73.697 tors. eta vs tors. theta energy: -156.193 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1971.442663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.442663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.333328 (E_RNA) where: Base-Base interactions energy: -1402.860 where: short stacking energy: -572.443 Base-Backbone interact. energy: -3.454 local terms energy: -568.018784 where: bonds (distance) C4'-P energy: -111.623 bonds (distance) P-C4' energy: -108.012 flat angles C4'-P-C4' energy: -132.577 flat angles P-C4'-P energy: -68.735 tors. eta vs tors. theta energy: -147.071 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1908.026824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.026824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.117891 (E_RNA) where: Base-Base interactions energy: -1340.597 where: short stacking energy: -541.480 Base-Backbone interact. energy: 3.013 local terms energy: -574.532941 where: bonds (distance) C4'-P energy: -107.965 bonds (distance) P-C4' energy: -124.068 flat angles C4'-P-C4' energy: -126.447 flat angles P-C4'-P energy: -79.887 tors. eta vs tors. theta energy: -136.166 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: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -2734.358820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.358820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.595306 (E_RNA) where: Base-Base interactions energy: -1919.064 where: short stacking energy: -806.241 Base-Backbone interact. energy: -6.596 local terms energy: -811.935472 where: bonds (distance) C4'-P energy: -139.636 bonds (distance) P-C4' energy: -145.890 flat angles C4'-P-C4' energy: -171.905 flat angles P-C4'-P energy: -131.523 tors. eta vs tors. theta energy: -222.982 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: 2, replica: 3 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2576.439768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.439768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.678282 (E_RNA) where: Base-Base interactions energy: -1780.545 where: short stacking energy: -736.546 Base-Backbone interact. energy: -3.201 local terms energy: -794.933095 where: bonds (distance) C4'-P energy: -150.777 bonds (distance) P-C4' energy: -151.709 flat angles C4'-P-C4' energy: -173.622 flat angles P-C4'-P energy: -105.543 tors. eta vs tors. theta energy: -213.282 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: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -2494.837905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2494.837905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.612597 (E_RNA) where: Base-Base interactions energy: -1724.798 where: short stacking energy: -734.540 Base-Backbone interact. energy: -3.808 local terms energy: -768.007106 where: bonds (distance) C4'-P energy: -133.509 bonds (distance) P-C4' energy: -134.242 flat angles C4'-P-C4' energy: -174.105 flat angles P-C4'-P energy: -113.950 tors. eta vs tors. theta energy: -212.201 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2371.310452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.310452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2373.832927 (E_RNA) where: Base-Base interactions energy: -1654.609 where: short stacking energy: -695.843 Base-Backbone interact. energy: -3.191 local terms energy: -716.032628 where: bonds (distance) C4'-P energy: -152.062 bonds (distance) P-C4' energy: -140.052 flat angles C4'-P-C4' energy: -146.026 flat angles P-C4'-P energy: -90.950 tors. eta vs tors. theta energy: -186.942 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: 241 Temperature: 1.100000 Total energy: -2293.907672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.907672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.156883 (E_RNA) where: Base-Base interactions energy: -1588.640 where: short stacking energy: -672.849 Base-Backbone interact. energy: -2.695 local terms energy: -704.822840 where: bonds (distance) C4'-P energy: -125.084 bonds (distance) P-C4' energy: -127.409 flat angles C4'-P-C4' energy: -152.922 flat angles P-C4'-P energy: -106.496 tors. eta vs tors. theta energy: -192.911 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: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -2225.175602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.175602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.481544 (E_RNA) where: Base-Base interactions energy: -1550.925 where: short stacking energy: -653.054 Base-Backbone interact. energy: 4.071 local terms energy: -681.627845 where: bonds (distance) C4'-P energy: -117.148 bonds (distance) P-C4' energy: -136.991 flat angles C4'-P-C4' energy: -160.258 flat angles P-C4'-P energy: -82.809 tors. eta vs tors. theta energy: -184.421 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: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -2184.454437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.454437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.475866 (E_RNA) where: Base-Base interactions energy: -1488.582 where: short stacking energy: -599.347 Base-Backbone interact. energy: -4.251 local terms energy: -695.642690 where: bonds (distance) C4'-P energy: -125.762 bonds (distance) P-C4' energy: -146.068 flat angles C4'-P-C4' energy: -148.432 flat angles P-C4'-P energy: -118.323 tors. eta vs tors. theta energy: -157.059 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -2096.405548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.405548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.479193 (E_RNA) where: Base-Base interactions energy: -1454.782 where: short stacking energy: -599.066 Base-Backbone interact. energy: -0.973 local terms energy: -643.723936 where: bonds (distance) C4'-P energy: -124.910 bonds (distance) P-C4' energy: -129.799 flat angles C4'-P-C4' energy: -140.044 flat angles P-C4'-P energy: -84.641 tors. eta vs tors. theta energy: -164.330 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: 9, replica: 5 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1963.891172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.891172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.491501 (E_RNA) where: Base-Base interactions energy: -1413.450 where: short stacking energy: -574.631 Base-Backbone interact. energy: -1.692 local terms energy: -551.349522 where: bonds (distance) C4'-P energy: -92.507 bonds (distance) P-C4' energy: -96.282 flat angles C4'-P-C4' energy: -122.365 flat angles P-C4'-P energy: -91.843 tors. eta vs tors. theta energy: -148.352 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: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1892.034055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.034055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.031199 (E_RNA) where: Base-Base interactions energy: -1305.399 where: short stacking energy: -499.981 Base-Backbone interact. energy: -1.200 local terms energy: -589.432398 where: bonds (distance) C4'-P energy: -126.806 bonds (distance) P-C4' energy: -134.754 flat angles C4'-P-C4' energy: -124.471 flat angles P-C4'-P energy: -81.712 tors. eta vs tors. theta energy: -121.690 Dist. restrs. and SS energy: 3.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2728.478345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.478345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.709019 (E_RNA) where: Base-Base interactions energy: -1908.982 where: short stacking energy: -775.457 Base-Backbone interact. energy: 0.157 local terms energy: -822.884686 where: bonds (distance) C4'-P energy: -154.653 bonds (distance) P-C4' energy: -162.571 flat angles C4'-P-C4' energy: -178.390 flat angles P-C4'-P energy: -110.762 tors. eta vs tors. theta energy: -216.509 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: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2604.095285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.095285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.922237 (E_RNA) where: Base-Base interactions energy: -1812.151 where: short stacking energy: -748.859 Base-Backbone interact. energy: -2.226 local terms energy: -791.545844 where: bonds (distance) C4'-P energy: -141.639 bonds (distance) P-C4' energy: -152.143 flat angles C4'-P-C4' energy: -172.159 flat angles P-C4'-P energy: -113.389 tors. eta vs tors. theta energy: -212.217 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2536.648192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2536.648192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.839938 (E_RNA) where: Base-Base interactions energy: -1740.321 where: short stacking energy: -745.772 Base-Backbone interact. energy: -2.473 local terms energy: -795.045422 where: bonds (distance) C4'-P energy: -149.940 bonds (distance) P-C4' energy: -139.343 flat angles C4'-P-C4' energy: -168.993 flat angles P-C4'-P energy: -120.412 tors. eta vs tors. theta energy: -216.357 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -2394.589836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.589836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.606721 (E_RNA) where: Base-Base interactions energy: -1672.988 where: short stacking energy: -690.806 Base-Backbone interact. energy: -6.126 local terms energy: -717.492819 where: bonds (distance) C4'-P energy: -141.792 bonds (distance) P-C4' energy: -126.865 flat angles C4'-P-C4' energy: -153.372 flat angles P-C4'-P energy: -106.622 tors. eta vs tors. theta energy: -188.841 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -2320.044396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.044396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.882667 (E_RNA) where: Base-Base interactions energy: -1597.229 where: short stacking energy: -632.859 Base-Backbone interact. energy: -2.860 local terms energy: -721.793712 where: bonds (distance) C4'-P energy: -126.075 bonds (distance) P-C4' energy: -144.636 flat angles C4'-P-C4' energy: -159.012 flat angles P-C4'-P energy: -105.224 tors. eta vs tors. theta energy: -186.846 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -2187.551132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.551132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.268118 (E_RNA) where: Base-Base interactions energy: -1499.654 where: short stacking energy: -636.986 Base-Backbone interact. energy: 1.459 local terms energy: -693.073840 where: bonds (distance) C4'-P energy: -130.878 bonds (distance) P-C4' energy: -139.313 flat angles C4'-P-C4' energy: -146.003 flat angles P-C4'-P energy: -99.812 tors. eta vs tors. theta energy: -177.067 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: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -2130.869692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.869692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.683895 (E_RNA) where: Base-Base interactions energy: -1479.296 where: short stacking energy: -613.884 Base-Backbone interact. energy: 1.446 local terms energy: -655.834501 where: bonds (distance) C4'-P energy: -135.844 bonds (distance) P-C4' energy: -123.427 flat angles C4'-P-C4' energy: -158.579 flat angles P-C4'-P energy: -80.612 tors. eta vs tors. theta energy: -157.373 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: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -2074.421553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.421553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.462451 (E_RNA) where: Base-Base interactions energy: -1439.274 where: short stacking energy: -615.601 Base-Backbone interact. energy: 4.225 local terms energy: -645.414161 where: bonds (distance) C4'-P energy: -116.807 bonds (distance) P-C4' energy: -125.366 flat angles C4'-P-C4' energy: -134.237 flat angles P-C4'-P energy: -91.420 tors. eta vs tors. theta energy: -177.583 Dist. restrs. and SS energy: 6.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1969.219839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.219839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.152084 (E_RNA) where: Base-Base interactions energy: -1367.458 where: short stacking energy: -559.594 Base-Backbone interact. energy: 0.518 local terms energy: -607.212118 where: bonds (distance) C4'-P energy: -111.080 bonds (distance) P-C4' energy: -123.317 flat angles C4'-P-C4' energy: -150.858 flat angles P-C4'-P energy: -70.059 tors. eta vs tors. theta energy: -151.898 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1857.359354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.359354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.954966 (E_RNA) where: Base-Base interactions energy: -1323.100 where: short stacking energy: -526.642 Base-Backbone interact. energy: -1.671 local terms energy: -537.183691 where: bonds (distance) C4'-P energy: -112.744 bonds (distance) P-C4' energy: -100.365 flat angles C4'-P-C4' energy: -127.704 flat angles P-C4'-P energy: -72.922 tors. eta vs tors. theta energy: -123.448 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2741.938339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2741.938339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.854615 (E_RNA) where: Base-Base interactions energy: -1903.970 where: short stacking energy: -789.809 Base-Backbone interact. energy: -4.527 local terms energy: -836.357975 where: bonds (distance) C4'-P energy: -145.193 bonds (distance) P-C4' energy: -151.527 flat angles C4'-P-C4' energy: -180.764 flat angles P-C4'-P energy: -125.653 tors. eta vs tors. theta energy: -233.221 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: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2563.290360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.290360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.989245 (E_RNA) where: Base-Base interactions energy: -1784.776 where: short stacking energy: -762.425 Base-Backbone interact. energy: -1.671 local terms energy: -778.541607 where: bonds (distance) C4'-P energy: -129.830 bonds (distance) P-C4' energy: -141.867 flat angles C4'-P-C4' energy: -178.794 flat angles P-C4'-P energy: -104.885 tors. eta vs tors. theta energy: -223.166 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: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2491.606786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.606786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.983245 (E_RNA) where: Base-Base interactions energy: -1722.968 where: short stacking energy: -706.367 Base-Backbone interact. energy: -2.669 local terms energy: -767.347002 where: bonds (distance) C4'-P energy: -151.849 bonds (distance) P-C4' energy: -149.564 flat angles C4'-P-C4' energy: -157.834 flat angles P-C4'-P energy: -100.468 tors. eta vs tors. theta energy: -207.632 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -2386.491950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.491950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.372657 (E_RNA) where: Base-Base interactions energy: -1650.941 where: short stacking energy: -701.932 Base-Backbone interact. energy: -2.461 local terms energy: -734.970431 where: bonds (distance) C4'-P energy: -123.891 bonds (distance) P-C4' energy: -140.086 flat angles C4'-P-C4' energy: -164.411 flat angles P-C4'-P energy: -113.380 tors. eta vs tors. theta energy: -193.203 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: 5, replica: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -2265.633684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.633684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.787525 (E_RNA) where: Base-Base interactions energy: -1570.674 where: short stacking energy: -667.001 Base-Backbone interact. energy: -0.609 local terms energy: -696.504422 where: bonds (distance) C4'-P energy: -130.423 bonds (distance) P-C4' energy: -120.243 flat angles C4'-P-C4' energy: -152.760 flat angles P-C4'-P energy: -104.049 tors. eta vs tors. theta energy: -189.030 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: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -2175.828424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.828424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.378688 (E_RNA) where: Base-Base interactions energy: -1489.860 where: short stacking energy: -636.591 Base-Backbone interact. energy: -3.508 local terms energy: -685.010329 where: bonds (distance) C4'-P energy: -127.575 bonds (distance) P-C4' energy: -140.546 flat angles C4'-P-C4' energy: -153.368 flat angles P-C4'-P energy: -81.098 tors. eta vs tors. theta energy: -182.424 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -2172.766603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.766603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.790201 (E_RNA) where: Base-Base interactions energy: -1512.345 where: short stacking energy: -620.871 Base-Backbone interact. energy: -2.219 local terms energy: -661.226247 where: bonds (distance) C4'-P energy: -125.572 bonds (distance) P-C4' energy: -118.025 flat angles C4'-P-C4' energy: -149.525 flat angles P-C4'-P energy: -90.085 tors. eta vs tors. theta energy: -178.020 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -2037.918888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.918888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.319235 (E_RNA) where: Base-Base interactions energy: -1414.421 where: short stacking energy: -568.162 Base-Backbone interact. energy: 1.458 local terms energy: -627.355863 where: bonds (distance) C4'-P energy: -132.851 bonds (distance) P-C4' energy: -120.253 flat angles C4'-P-C4' energy: -139.689 flat angles P-C4'-P energy: -77.201 tors. eta vs tors. theta energy: -157.362 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -2005.646783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.646783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.755669 (E_RNA) where: Base-Base interactions energy: -1397.610 where: short stacking energy: -560.267 Base-Backbone interact. energy: -0.890 local terms energy: -611.256051 where: bonds (distance) C4'-P energy: -106.588 bonds (distance) P-C4' energy: -134.990 flat angles C4'-P-C4' energy: -139.409 flat angles P-C4'-P energy: -84.412 tors. eta vs tors. theta energy: -145.857 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: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1916.179438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.179438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.591854 (E_RNA) where: Base-Base interactions energy: -1369.373 where: short stacking energy: -547.092 Base-Backbone interact. energy: -1.733 local terms energy: -550.486014 where: bonds (distance) C4'-P energy: -101.932 bonds (distance) P-C4' energy: -103.075 flat angles C4'-P-C4' energy: -132.727 flat angles P-C4'-P energy: -85.917 tors. eta vs tors. theta energy: -126.835 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: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2744.451199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2744.451199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.897859 (E_RNA) where: Base-Base interactions energy: -1931.445 where: short stacking energy: -798.493 Base-Backbone interact. energy: -2.565 local terms energy: -812.888417 where: bonds (distance) C4'-P energy: -142.770 bonds (distance) P-C4' energy: -149.367 flat angles C4'-P-C4' energy: -176.012 flat angles P-C4'-P energy: -118.981 tors. eta vs tors. theta energy: -225.759 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: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -2556.367375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.367375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.693162 (E_RNA) where: Base-Base interactions energy: -1754.836 where: short stacking energy: -713.852 Base-Backbone interact. energy: -3.431 local terms energy: -799.425452 where: bonds (distance) C4'-P energy: -151.702 bonds (distance) P-C4' energy: -145.542 flat angles C4'-P-C4' energy: -174.937 flat angles P-C4'-P energy: -116.238 tors. eta vs tors. theta energy: -211.006 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -2489.193195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.193195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.616861 (E_RNA) where: Base-Base interactions energy: -1702.610 where: short stacking energy: -702.017 Base-Backbone interact. energy: -1.880 local terms energy: -787.126392 where: bonds (distance) C4'-P energy: -135.855 bonds (distance) P-C4' energy: -151.256 flat angles C4'-P-C4' energy: -168.647 flat angles P-C4'-P energy: -124.026 tors. eta vs tors. theta energy: -207.343 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -2413.666494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.666494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.868102 (E_RNA) where: Base-Base interactions energy: -1663.403 where: short stacking energy: -715.722 Base-Backbone interact. energy: -0.623 local terms energy: -752.841455 where: bonds (distance) C4'-P energy: -139.858 bonds (distance) P-C4' energy: -135.105 flat angles C4'-P-C4' energy: -164.896 flat angles P-C4'-P energy: -103.275 tors. eta vs tors. theta energy: -209.708 Dist. restrs. and SS energy: 3.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -2269.428048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.428048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.419602 (E_RNA) where: Base-Base interactions energy: -1575.302 where: short stacking energy: -689.797 Base-Backbone interact. energy: 2.567 local terms energy: -698.683781 where: bonds (distance) C4'-P energy: -139.670 bonds (distance) P-C4' energy: -136.017 flat angles C4'-P-C4' energy: -135.590 flat angles P-C4'-P energy: -100.238 tors. eta vs tors. theta energy: -187.169 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -2231.569749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.569749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.220558 (E_RNA) where: Base-Base interactions energy: -1540.769 where: short stacking energy: -649.253 Base-Backbone interact. energy: -0.615 local terms energy: -691.836467 where: bonds (distance) C4'-P energy: -123.574 bonds (distance) P-C4' energy: -117.039 flat angles C4'-P-C4' energy: -156.523 flat angles P-C4'-P energy: -109.031 tors. eta vs tors. theta energy: -185.670 Dist. restrs. and SS energy: 1.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -2145.756495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.756495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.389749 (E_RNA) where: Base-Base interactions energy: -1496.374 where: short stacking energy: -637.157 Base-Backbone interact. energy: -3.147 local terms energy: -651.868667 where: bonds (distance) C4'-P energy: -121.319 bonds (distance) P-C4' energy: -138.326 flat angles C4'-P-C4' energy: -134.311 flat angles P-C4'-P energy: -86.685 tors. eta vs tors. theta energy: -171.228 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -2058.085317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.085317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.975923 (E_RNA) where: Base-Base interactions energy: -1451.865 where: short stacking energy: -604.360 Base-Backbone interact. energy: -0.955 local terms energy: -608.155496 where: bonds (distance) C4'-P energy: -113.262 bonds (distance) P-C4' energy: -114.439 flat angles C4'-P-C4' energy: -143.388 flat angles P-C4'-P energy: -83.125 tors. eta vs tors. theta energy: -153.942 Dist. restrs. and SS energy: 2.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1954.615662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.615662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.371289 (E_RNA) where: Base-Base interactions energy: -1357.161 where: short stacking energy: -550.709 Base-Backbone interact. energy: -1.295 local terms energy: -597.915209 where: bonds (distance) C4'-P energy: -117.146 bonds (distance) P-C4' energy: -115.454 flat angles C4'-P-C4' energy: -137.302 flat angles P-C4'-P energy: -75.902 tors. eta vs tors. theta energy: -152.112 Dist. restrs. and SS energy: 1.756 (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: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1961.238598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.238598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.023747 (E_RNA) where: Base-Base interactions energy: -1360.858 where: short stacking energy: -541.073 Base-Backbone interact. energy: -1.501 local terms energy: -602.664703 where: bonds (distance) C4'-P energy: -123.670 bonds (distance) P-C4' energy: -129.564 flat angles C4'-P-C4' energy: -121.667 flat angles P-C4'-P energy: -74.919 tors. eta vs tors. theta energy: -152.844 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2710.182762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.182762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.135484 (E_RNA) where: Base-Base interactions energy: -1891.987 where: short stacking energy: -801.748 Base-Backbone interact. energy: -0.374 local terms energy: -820.774999 where: bonds (distance) C4'-P energy: -163.191 bonds (distance) P-C4' energy: -159.296 flat angles C4'-P-C4' energy: -172.900 flat angles P-C4'-P energy: -101.837 tors. eta vs tors. theta energy: -223.551 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2574.640699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.640699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.326995 (E_RNA) where: Base-Base interactions energy: -1773.561 where: short stacking energy: -736.887 Base-Backbone interact. energy: -5.944 local terms energy: -796.822364 where: bonds (distance) C4'-P energy: -155.123 bonds (distance) P-C4' energy: -157.355 flat angles C4'-P-C4' energy: -167.704 flat angles P-C4'-P energy: -105.145 tors. eta vs tors. theta energy: -211.495 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -2489.057154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.057154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.002463 (E_RNA) where: Base-Base interactions energy: -1688.952 where: short stacking energy: -713.697 Base-Backbone interact. energy: -1.856 local terms energy: -801.194872 where: bonds (distance) C4'-P energy: -151.104 bonds (distance) P-C4' energy: -148.108 flat angles C4'-P-C4' energy: -175.497 flat angles P-C4'-P energy: -113.944 tors. eta vs tors. theta energy: -212.542 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: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2414.118688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.118688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.703988 (E_RNA) where: Base-Base interactions energy: -1668.215 where: short stacking energy: -720.679 Base-Backbone interact. energy: -3.334 local terms energy: -746.155671 where: bonds (distance) C4'-P energy: -119.785 bonds (distance) P-C4' energy: -139.253 flat angles C4'-P-C4' energy: -167.818 flat angles P-C4'-P energy: -122.279 tors. eta vs tors. theta energy: -197.021 Dist. restrs. and SS energy: 3.585 (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: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -2316.065047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.065047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.880091 (E_RNA) where: Base-Base interactions energy: -1613.314 where: short stacking energy: -657.229 Base-Backbone interact. energy: -1.905 local terms energy: -702.661584 where: bonds (distance) C4'-P energy: -127.160 bonds (distance) P-C4' energy: -137.478 flat angles C4'-P-C4' energy: -157.501 flat angles P-C4'-P energy: -98.386 tors. eta vs tors. theta energy: -182.136 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -2223.235700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.235700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.389483 (E_RNA) where: Base-Base interactions energy: -1550.190 where: short stacking energy: -643.716 Base-Backbone interact. energy: 2.910 local terms energy: -679.109672 where: bonds (distance) C4'-P energy: -129.428 bonds (distance) P-C4' energy: -119.316 flat angles C4'-P-C4' energy: -150.311 flat angles P-C4'-P energy: -100.460 tors. eta vs tors. theta energy: -179.594 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: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -2125.544429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.544429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.983104 (E_RNA) where: Base-Base interactions energy: -1491.939 where: short stacking energy: -606.207 Base-Backbone interact. energy: -2.891 local terms energy: -635.152568 where: bonds (distance) C4'-P energy: -123.153 bonds (distance) P-C4' energy: -111.386 flat angles C4'-P-C4' energy: -161.838 flat angles P-C4'-P energy: -75.532 tors. eta vs tors. theta energy: -163.244 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -2066.372537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.372537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.899874 (E_RNA) where: Base-Base interactions energy: -1444.999 where: short stacking energy: -583.621 Base-Backbone interact. energy: -0.841 local terms energy: -623.060015 where: bonds (distance) C4'-P energy: -122.156 bonds (distance) P-C4' energy: -112.032 flat angles C4'-P-C4' energy: -139.323 flat angles P-C4'-P energy: -88.367 tors. eta vs tors. theta energy: -161.181 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -2022.588971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.588971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.803268 (E_RNA) where: Base-Base interactions energy: -1405.718 where: short stacking energy: -562.733 Base-Backbone interact. energy: -0.712 local terms energy: -619.373473 where: bonds (distance) C4'-P energy: -127.229 bonds (distance) P-C4' energy: -120.803 flat angles C4'-P-C4' energy: -140.616 flat angles P-C4'-P energy: -78.102 tors. eta vs tors. theta energy: -152.623 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1918.962633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.962633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.720524 (E_RNA) where: Base-Base interactions energy: -1351.179 where: short stacking energy: -517.908 Base-Backbone interact. energy: -0.780 local terms energy: -569.761534 where: bonds (distance) C4'-P energy: -121.063 bonds (distance) P-C4' energy: -111.132 flat angles C4'-P-C4' energy: -108.300 flat angles P-C4'-P energy: -79.379 tors. eta vs tors. theta energy: -149.888 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2703.698084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.698084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.494533 (E_RNA) where: Base-Base interactions energy: -1856.569 where: short stacking energy: -784.355 Base-Backbone interact. energy: -6.370 local terms energy: -843.555105 where: bonds (distance) C4'-P energy: -160.412 bonds (distance) P-C4' energy: -153.568 flat angles C4'-P-C4' energy: -182.358 flat angles P-C4'-P energy: -120.786 tors. eta vs tors. theta energy: -226.432 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2579.365220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.365220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.114908 (E_RNA) where: Base-Base interactions energy: -1786.702 where: short stacking energy: -750.557 Base-Backbone interact. energy: -2.263 local terms energy: -792.149849 where: bonds (distance) C4'-P energy: -143.043 bonds (distance) P-C4' energy: -140.117 flat angles C4'-P-C4' energy: -173.402 flat angles P-C4'-P energy: -111.454 tors. eta vs tors. theta energy: -224.133 Dist. restrs. and SS energy: 1.750 (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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2507.166868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.166868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.726055 (E_RNA) where: Base-Base interactions energy: -1756.215 where: short stacking energy: -716.539 Base-Backbone interact. energy: -0.971 local terms energy: -752.539911 where: bonds (distance) C4'-P energy: -128.437 bonds (distance) P-C4' energy: -157.117 flat angles C4'-P-C4' energy: -162.965 flat angles P-C4'-P energy: -93.498 tors. eta vs tors. theta energy: -210.523 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -2398.489425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.489425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.879105 (E_RNA) where: Base-Base interactions energy: -1645.692 where: short stacking energy: -704.926 Base-Backbone interact. energy: -1.842 local terms energy: -752.344410 where: bonds (distance) C4'-P energy: -138.957 bonds (distance) P-C4' energy: -137.091 flat angles C4'-P-C4' energy: -167.245 flat angles P-C4'-P energy: -108.963 tors. eta vs tors. theta energy: -200.089 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: 5, replica: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -2302.787792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.787792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.539332 (E_RNA) where: Base-Base interactions energy: -1599.169 where: short stacking energy: -686.800 Base-Backbone interact. energy: -2.884 local terms energy: -702.486789 where: bonds (distance) C4'-P energy: -127.048 bonds (distance) P-C4' energy: -128.077 flat angles C4'-P-C4' energy: -170.064 flat angles P-C4'-P energy: -101.522 tors. eta vs tors. theta energy: -175.776 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: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -2198.719100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2198.719100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.309958 (E_RNA) where: Base-Base interactions energy: -1522.196 where: short stacking energy: -633.679 Base-Backbone interact. energy: -1.946 local terms energy: -677.168102 where: bonds (distance) C4'-P energy: -120.823 bonds (distance) P-C4' energy: -137.839 flat angles C4'-P-C4' energy: -159.352 flat angles P-C4'-P energy: -82.899 tors. eta vs tors. theta energy: -176.254 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -2157.469072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.469072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.942934 (E_RNA) where: Base-Base interactions energy: -1509.086 where: short stacking energy: -628.963 Base-Backbone interact. energy: 3.454 local terms energy: -655.311120 where: bonds (distance) C4'-P energy: -118.096 bonds (distance) P-C4' energy: -125.310 flat angles C4'-P-C4' energy: -145.595 flat angles P-C4'-P energy: -97.089 tors. eta vs tors. theta energy: -169.221 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -2039.167734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.167734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.303834 (E_RNA) where: Base-Base interactions energy: -1430.975 where: short stacking energy: -589.415 Base-Backbone interact. energy: -2.760 local terms energy: -611.568102 where: bonds (distance) C4'-P energy: -111.581 bonds (distance) P-C4' energy: -123.412 flat angles C4'-P-C4' energy: -133.580 flat angles P-C4'-P energy: -80.648 tors. eta vs tors. theta energy: -162.348 Dist. restrs. and SS energy: 6.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -2012.365542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.365542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.921475 (E_RNA) where: Base-Base interactions energy: -1397.370 where: short stacking energy: -576.544 Base-Backbone interact. energy: 1.313 local terms energy: -617.864593 where: bonds (distance) C4'-P energy: -113.600 bonds (distance) P-C4' energy: -127.184 flat angles C4'-P-C4' energy: -136.333 flat angles P-C4'-P energy: -86.976 tors. eta vs tors. theta energy: -153.771 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: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1956.847684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.847684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.354647 (E_RNA) where: Base-Base interactions energy: -1364.799 where: short stacking energy: -548.867 Base-Backbone interact. energy: -0.580 local terms energy: -594.975932 where: bonds (distance) C4'-P energy: -121.591 bonds (distance) P-C4' energy: -121.277 flat angles C4'-P-C4' energy: -131.171 flat angles P-C4'-P energy: -86.230 tors. eta vs tors. theta energy: -134.707 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: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2689.957360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.957360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.192924 (E_RNA) where: Base-Base interactions energy: -1879.906 where: short stacking energy: -775.302 Base-Backbone interact. energy: -6.201 local terms energy: -806.085220 where: bonds (distance) C4'-P energy: -134.363 bonds (distance) P-C4' energy: -149.462 flat angles C4'-P-C4' energy: -183.235 flat angles P-C4'-P energy: -118.454 tors. eta vs tors. theta energy: -220.573 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: 2, replica: 3 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2583.705558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.705558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.983481 (E_RNA) where: Base-Base interactions energy: -1792.048 where: short stacking energy: -745.771 Base-Backbone interact. energy: -1.753 local terms energy: -792.181782 where: bonds (distance) C4'-P energy: -139.859 bonds (distance) P-C4' energy: -153.318 flat angles C4'-P-C4' energy: -166.089 flat angles P-C4'-P energy: -114.302 tors. eta vs tors. theta energy: -218.615 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: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2489.057630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.057630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.635478 (E_RNA) where: Base-Base interactions energy: -1711.695 where: short stacking energy: -726.977 Base-Backbone interact. energy: -1.806 local terms energy: -779.135112 where: bonds (distance) C4'-P energy: -144.475 bonds (distance) P-C4' energy: -141.475 flat angles C4'-P-C4' energy: -164.878 flat angles P-C4'-P energy: -117.378 tors. eta vs tors. theta energy: -210.929 Dist. restrs. and SS energy: 3.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -2385.658107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2385.658107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2387.856807 (E_RNA) where: Base-Base interactions energy: -1639.346 where: short stacking energy: -700.251 Base-Backbone interact. energy: -0.135 local terms energy: -748.376353 where: bonds (distance) C4'-P energy: -123.392 bonds (distance) P-C4' energy: -147.651 flat angles C4'-P-C4' energy: -154.461 flat angles P-C4'-P energy: -112.280 tors. eta vs tors. theta energy: -210.592 Dist. restrs. and SS energy: 2.199 (S_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: 247 Temperature: 1.100000 Total energy: -2281.263025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.263025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.643017 (E_RNA) where: Base-Base interactions energy: -1582.996 where: short stacking energy: -642.708 Base-Backbone interact. energy: -0.301 local terms energy: -699.345488 where: bonds (distance) C4'-P energy: -117.846 bonds (distance) P-C4' energy: -136.521 flat angles C4'-P-C4' energy: -158.448 flat angles P-C4'-P energy: -103.283 tors. eta vs tors. theta energy: -183.248 Dist. restrs. and SS energy: 1.380 (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: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -2169.622546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.622546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.767441 (E_RNA) where: Base-Base interactions energy: -1508.577 where: short stacking energy: -638.516 Base-Backbone interact. energy: -2.890 local terms energy: -661.300304 where: bonds (distance) C4'-P energy: -106.694 bonds (distance) P-C4' energy: -133.930 flat angles C4'-P-C4' energy: -154.615 flat angles P-C4'-P energy: -90.361 tors. eta vs tors. theta energy: -175.701 Dist. restrs. and SS energy: 3.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -2128.108418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.108418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.994946 (E_RNA) where: Base-Base interactions energy: -1478.955 where: short stacking energy: -609.107 Base-Backbone interact. energy: -1.928 local terms energy: -649.112471 where: bonds (distance) C4'-P energy: -127.798 bonds (distance) P-C4' energy: -120.296 flat angles C4'-P-C4' energy: -145.671 flat angles P-C4'-P energy: -96.840 tors. eta vs tors. theta energy: -158.508 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -2025.453742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.453742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.519072 (E_RNA) where: Base-Base interactions energy: -1417.741 where: short stacking energy: -590.311 Base-Backbone interact. energy: -3.417 local terms energy: -607.360505 where: bonds (distance) C4'-P energy: -115.429 bonds (distance) P-C4' energy: -105.170 flat angles C4'-P-C4' energy: -135.043 flat angles P-C4'-P energy: -91.765 tors. eta vs tors. theta energy: -159.954 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -2045.186070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.186070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.712442 (E_RNA) where: Base-Base interactions energy: -1405.422 where: short stacking energy: -573.752 Base-Backbone interact. energy: 0.524 local terms energy: -644.815037 where: bonds (distance) C4'-P energy: -127.984 bonds (distance) P-C4' energy: -127.405 flat angles C4'-P-C4' energy: -136.943 flat angles P-C4'-P energy: -76.697 tors. eta vs tors. theta energy: -175.786 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1896.196012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.196012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.024006 (E_RNA) where: Base-Base interactions energy: -1333.179 where: short stacking energy: -543.614 Base-Backbone interact. energy: -1.718 local terms energy: -568.126750 where: bonds (distance) C4'-P energy: -105.396 bonds (distance) P-C4' energy: -119.028 flat angles C4'-P-C4' energy: -119.619 flat angles P-C4'-P energy: -75.321 tors. eta vs tors. theta energy: -148.764 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: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2705.152327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.152327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.558341 (E_RNA) where: Base-Base interactions energy: -1885.348 where: short stacking energy: -759.311 Base-Backbone interact. energy: -6.795 local terms energy: -815.414483 where: bonds (distance) C4'-P energy: -149.992 bonds (distance) P-C4' energy: -158.040 flat angles C4'-P-C4' energy: -173.961 flat angles P-C4'-P energy: -114.726 tors. eta vs tors. theta energy: -218.696 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2576.830026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.830026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.168708 (E_RNA) where: Base-Base interactions energy: -1792.710 where: short stacking energy: -764.144 Base-Backbone interact. energy: -3.369 local terms energy: -784.089615 where: bonds (distance) C4'-P energy: -146.027 bonds (distance) P-C4' energy: -156.201 flat angles C4'-P-C4' energy: -154.460 flat angles P-C4'-P energy: -107.311 tors. eta vs tors. theta energy: -220.090 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2488.089264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.089264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.963832 (E_RNA) where: Base-Base interactions energy: -1720.888 where: short stacking energy: -713.606 Base-Backbone interact. energy: -3.473 local terms energy: -765.602333 where: bonds (distance) C4'-P energy: -157.502 bonds (distance) P-C4' energy: -157.846 flat angles C4'-P-C4' energy: -152.991 flat angles P-C4'-P energy: -104.071 tors. eta vs tors. theta energy: -193.193 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -2416.088427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.088427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.764327 (E_RNA) where: Base-Base interactions energy: -1675.334 where: short stacking energy: -706.104 Base-Backbone interact. energy: -4.383 local terms energy: -739.047632 where: bonds (distance) C4'-P energy: -127.843 bonds (distance) P-C4' energy: -143.564 flat angles C4'-P-C4' energy: -160.756 flat angles P-C4'-P energy: -107.857 tors. eta vs tors. theta energy: -199.027 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -2285.774397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.774397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.978916 (E_RNA) where: Base-Base interactions energy: -1595.565 where: short stacking energy: -640.486 Base-Backbone interact. energy: -3.240 local terms energy: -689.173754 where: bonds (distance) C4'-P energy: -134.186 bonds (distance) P-C4' energy: -128.929 flat angles C4'-P-C4' energy: -152.229 flat angles P-C4'-P energy: -100.357 tors. eta vs tors. theta energy: -173.475 Dist. restrs. and SS energy: 2.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -2161.056478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.056478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.266577 (E_RNA) where: Base-Base interactions energy: -1480.947 where: short stacking energy: -636.842 Base-Backbone interact. energy: 1.997 local terms energy: -684.316756 where: bonds (distance) C4'-P energy: -116.600 bonds (distance) P-C4' energy: -124.284 flat angles C4'-P-C4' energy: -160.590 flat angles P-C4'-P energy: -105.259 tors. eta vs tors. theta energy: -177.584 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -2138.152829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.152829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.369529 (E_RNA) where: Base-Base interactions energy: -1478.944 where: short stacking energy: -607.103 Base-Backbone interact. energy: -2.086 local terms energy: -659.339798 where: bonds (distance) C4'-P energy: -126.231 bonds (distance) P-C4' energy: -125.896 flat angles C4'-P-C4' energy: -146.071 flat angles P-C4'-P energy: -92.814 tors. eta vs tors. theta energy: -168.328 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: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -2046.115569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.115569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.055021 (E_RNA) where: Base-Base interactions energy: -1412.922 where: short stacking energy: -588.235 Base-Backbone interact. energy: 1.447 local terms energy: -637.580416 where: bonds (distance) C4'-P energy: -129.471 bonds (distance) P-C4' energy: -113.514 flat angles C4'-P-C4' energy: -130.451 flat angles P-C4'-P energy: -95.402 tors. eta vs tors. theta energy: -168.742 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: 9, replica: 2 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1998.182856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.182856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.680966 (E_RNA) where: Base-Base interactions energy: -1434.740 where: short stacking energy: -597.412 Base-Backbone interact. energy: -0.951 local terms energy: -564.989462 where: bonds (distance) C4'-P energy: -100.411 bonds (distance) P-C4' energy: -119.550 flat angles C4'-P-C4' energy: -117.550 flat angles P-C4'-P energy: -77.325 tors. eta vs tors. theta energy: -150.153 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: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1945.880588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.880588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.914431 (E_RNA) where: Base-Base interactions energy: -1374.309 where: short stacking energy: -530.288 Base-Backbone interact. energy: 5.686 local terms energy: -580.290892 where: bonds (distance) C4'-P energy: -103.293 bonds (distance) P-C4' energy: -122.389 flat angles C4'-P-C4' energy: -137.294 flat angles P-C4'-P energy: -73.046 tors. eta vs tors. theta energy: -144.269 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: 1, replica: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2695.598268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.598268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.655619 (E_RNA) where: Base-Base interactions energy: -1890.659 where: short stacking energy: -775.878 Base-Backbone interact. energy: -4.253 local terms energy: -802.743984 where: bonds (distance) C4'-P energy: -132.402 bonds (distance) P-C4' energy: -160.185 flat angles C4'-P-C4' energy: -170.544 flat angles P-C4'-P energy: -119.525 tors. eta vs tors. theta energy: -220.089 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2593.896395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.896395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2596.005978 (E_RNA) where: Base-Base interactions energy: -1792.229 where: short stacking energy: -729.587 Base-Backbone interact. energy: -3.514 local terms energy: -800.262600 where: bonds (distance) C4'-P energy: -155.356 bonds (distance) P-C4' energy: -140.757 flat angles C4'-P-C4' energy: -157.816 flat angles P-C4'-P energy: -120.046 tors. eta vs tors. theta energy: -226.287 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2483.823416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.823416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.487267 (E_RNA) where: Base-Base interactions energy: -1701.476 where: short stacking energy: -741.455 Base-Backbone interact. energy: 1.822 local terms energy: -785.833024 where: bonds (distance) C4'-P energy: -148.196 bonds (distance) P-C4' energy: -158.153 flat angles C4'-P-C4' energy: -152.534 flat angles P-C4'-P energy: -109.750 tors. eta vs tors. theta energy: -217.201 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -2423.323579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.323579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.770445 (E_RNA) where: Base-Base interactions energy: -1666.859 where: short stacking energy: -694.678 Base-Backbone interact. energy: -0.707 local terms energy: -757.204535 where: bonds (distance) C4'-P energy: -143.435 bonds (distance) P-C4' energy: -147.376 flat angles C4'-P-C4' energy: -155.222 flat angles P-C4'-P energy: -105.292 tors. eta vs tors. theta energy: -205.880 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -2237.124157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.124157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.032221 (E_RNA) where: Base-Base interactions energy: -1558.327 where: short stacking energy: -633.020 Base-Backbone interact. energy: -0.309 local terms energy: -680.395959 where: bonds (distance) C4'-P energy: -120.668 bonds (distance) P-C4' energy: -134.004 flat angles C4'-P-C4' energy: -158.139 flat angles P-C4'-P energy: -90.028 tors. eta vs tors. theta energy: -177.556 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -2173.839500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2173.839500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.781272 (E_RNA) where: Base-Base interactions energy: -1515.794 where: short stacking energy: -628.724 Base-Backbone interact. energy: -4.659 local terms energy: -656.327764 where: bonds (distance) C4'-P energy: -113.319 bonds (distance) P-C4' energy: -152.193 flat angles C4'-P-C4' energy: -142.407 flat angles P-C4'-P energy: -88.878 tors. eta vs tors. theta energy: -159.531 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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -2095.356543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.356543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.860323 (E_RNA) where: Base-Base interactions energy: -1454.464 where: short stacking energy: -576.744 Base-Backbone interact. energy: 2.551 local terms energy: -645.946833 where: bonds (distance) C4'-P energy: -131.855 bonds (distance) P-C4' energy: -125.776 flat angles C4'-P-C4' energy: -143.619 flat angles P-C4'-P energy: -91.005 tors. eta vs tors. theta energy: -153.692 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: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -2018.039589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.039589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.863235 (E_RNA) where: Base-Base interactions energy: -1387.752 where: short stacking energy: -592.321 Base-Backbone interact. energy: -2.116 local terms energy: -631.995550 where: bonds (distance) C4'-P energy: -116.738 bonds (distance) P-C4' energy: -130.625 flat angles C4'-P-C4' energy: -143.820 flat angles P-C4'-P energy: -89.478 tors. eta vs tors. theta energy: -151.334 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -2016.868244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.868244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.517239 (E_RNA) where: Base-Base interactions energy: -1429.059 where: short stacking energy: -572.571 Base-Backbone interact. energy: 0.061 local terms energy: -590.519581 where: bonds (distance) C4'-P energy: -106.386 bonds (distance) P-C4' energy: -128.816 flat angles C4'-P-C4' energy: -129.907 flat angles P-C4'-P energy: -72.327 tors. eta vs tors. theta energy: -153.084 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: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1922.822423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.822423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.276114 (E_RNA) where: Base-Base interactions energy: -1349.044 where: short stacking energy: -545.133 Base-Backbone interact. energy: 1.207 local terms energy: -578.439135 where: bonds (distance) C4'-P energy: -121.050 bonds (distance) P-C4' energy: -120.604 flat angles C4'-P-C4' energy: -134.361 flat angles P-C4'-P energy: -78.043 tors. eta vs tors. theta energy: -124.381 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -2697.277036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.277036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.683915 (E_RNA) where: Base-Base interactions energy: -1898.546 where: short stacking energy: -803.163 Base-Backbone interact. energy: -5.929 local terms energy: -795.208780 where: bonds (distance) C4'-P energy: -140.836 bonds (distance) P-C4' energy: -139.121 flat angles C4'-P-C4' energy: -178.030 flat angles P-C4'-P energy: -113.506 tors. eta vs tors. theta energy: -223.716 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2604.142788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.142788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.179169 (E_RNA) where: Base-Base interactions energy: -1808.186 where: short stacking energy: -745.929 Base-Backbone interact. energy: -7.291 local terms energy: -790.702478 where: bonds (distance) C4'-P energy: -143.999 bonds (distance) P-C4' energy: -154.407 flat angles C4'-P-C4' energy: -165.184 flat angles P-C4'-P energy: -102.038 tors. eta vs tors. theta energy: -225.074 Dist. restrs. and SS energy: 2.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2460.569052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.569052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.582031 (E_RNA) where: Base-Base interactions energy: -1718.006 where: short stacking energy: -738.246 Base-Backbone interact. energy: -3.846 local terms energy: -739.730246 where: bonds (distance) C4'-P energy: -138.882 bonds (distance) P-C4' energy: -140.566 flat angles C4'-P-C4' energy: -159.581 flat angles P-C4'-P energy: -98.683 tors. eta vs tors. theta energy: -202.019 Dist. restrs. and SS energy: 1.013 (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: 250 Temperature: 1.050000 Total energy: -2421.589065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.589065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.430814 (E_RNA) where: Base-Base interactions energy: -1677.378 where: short stacking energy: -683.742 Base-Backbone interact. energy: -2.173 local terms energy: -744.879941 where: bonds (distance) C4'-P energy: -134.730 bonds (distance) P-C4' energy: -144.372 flat angles C4'-P-C4' energy: -160.575 flat angles P-C4'-P energy: -121.189 tors. eta vs tors. theta energy: -184.012 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: 5, replica: 4 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -2329.808997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.808997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.167258 (E_RNA) where: Base-Base interactions energy: -1617.100 where: short stacking energy: -670.907 Base-Backbone interact. energy: -3.048 local terms energy: -712.019159 where: bonds (distance) C4'-P energy: -113.816 bonds (distance) P-C4' energy: -144.561 flat angles C4'-P-C4' energy: -153.693 flat angles P-C4'-P energy: -111.643 tors. eta vs tors. theta energy: -188.306 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -2183.028616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.028616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2185.005867 (E_RNA) where: Base-Base interactions energy: -1533.708 where: short stacking energy: -635.990 Base-Backbone interact. energy: -2.376 local terms energy: -648.922218 where: bonds (distance) C4'-P energy: -127.744 bonds (distance) P-C4' energy: -127.189 flat angles C4'-P-C4' energy: -133.218 flat angles P-C4'-P energy: -97.508 tors. eta vs tors. theta energy: -163.263 Dist. restrs. and SS energy: 1.977 (S_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: 250 Temperature: 1.200000 Total energy: -2065.675560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.675560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.575438 (E_RNA) where: Base-Base interactions energy: -1456.921 where: short stacking energy: -600.855 Base-Backbone interact. energy: -1.730 local terms energy: -610.924239 where: bonds (distance) C4'-P energy: -111.422 bonds (distance) P-C4' energy: -120.992 flat angles C4'-P-C4' energy: -144.631 flat angles P-C4'-P energy: -74.561 tors. eta vs tors. theta energy: -159.318 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: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -2076.960276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.960276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.292329 (E_RNA) where: Base-Base interactions energy: -1479.242 where: short stacking energy: -601.879 Base-Backbone interact. energy: 1.000 local terms energy: -601.049881 where: bonds (distance) C4'-P energy: -106.816 bonds (distance) P-C4' energy: -111.906 flat angles C4'-P-C4' energy: -143.236 flat angles P-C4'-P energy: -83.549 tors. eta vs tors. theta energy: -155.543 Dist. restrs. and SS energy: 2.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1991.146937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.146937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.100829 (E_RNA) where: Base-Base interactions energy: -1439.396 where: short stacking energy: -577.718 Base-Backbone interact. energy: 8.166 local terms energy: -564.871448 where: bonds (distance) C4'-P energy: -103.954 bonds (distance) P-C4' energy: -121.269 flat angles C4'-P-C4' energy: -112.187 flat angles P-C4'-P energy: -78.392 tors. eta vs tors. theta energy: -149.069 Dist. restrs. and SS energy: 4.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1950.105008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.105008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.316237 (E_RNA) where: Base-Base interactions energy: -1365.272 where: short stacking energy: -557.586 Base-Backbone interact. energy: -1.074 local terms energy: -586.969902 where: bonds (distance) C4'-P energy: -112.607 bonds (distance) P-C4' energy: -134.213 flat angles C4'-P-C4' energy: -137.102 flat angles P-C4'-P energy: -69.020 tors. eta vs tors. theta energy: -134.029 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2700.754487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.754487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.946160 (E_RNA) where: Base-Base interactions energy: -1918.366 where: short stacking energy: -793.511 Base-Backbone interact. energy: -0.937 local terms energy: -782.642525 where: bonds (distance) C4'-P energy: -139.085 bonds (distance) P-C4' energy: -149.015 flat angles C4'-P-C4' energy: -181.426 flat angles P-C4'-P energy: -102.038 tors. eta vs tors. theta energy: -211.078 Dist. restrs. and SS energy: 1.192 (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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2545.976661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.976661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2549.249173 (E_RNA) where: Base-Base interactions energy: -1766.768 where: short stacking energy: -743.534 Base-Backbone interact. energy: -4.787 local terms energy: -777.693754 where: bonds (distance) C4'-P energy: -131.514 bonds (distance) P-C4' energy: -147.820 flat angles C4'-P-C4' energy: -166.187 flat angles P-C4'-P energy: -117.605 tors. eta vs tors. theta energy: -214.568 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: 3, replica: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2503.048269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.048269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.745126 (E_RNA) where: Base-Base interactions energy: -1708.688 where: short stacking energy: -742.240 Base-Backbone interact. energy: -4.352 local terms energy: -791.705614 where: bonds (distance) C4'-P energy: -138.398 bonds (distance) P-C4' energy: -153.276 flat angles C4'-P-C4' energy: -165.655 flat angles P-C4'-P energy: -115.394 tors. eta vs tors. theta energy: -218.983 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -2377.656469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.656469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.662815 (E_RNA) where: Base-Base interactions energy: -1650.944 where: short stacking energy: -719.420 Base-Backbone interact. energy: -1.898 local terms energy: -727.820681 where: bonds (distance) C4'-P energy: -132.658 bonds (distance) P-C4' energy: -133.943 flat angles C4'-P-C4' energy: -145.258 flat angles P-C4'-P energy: -109.100 tors. eta vs tors. theta energy: -206.861 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: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -2353.334224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.334224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.893427 (E_RNA) where: Base-Base interactions energy: -1648.913 where: short stacking energy: -691.480 Base-Backbone interact. energy: 1.234 local terms energy: -708.214144 where: bonds (distance) C4'-P energy: -122.174 bonds (distance) P-C4' energy: -145.586 flat angles C4'-P-C4' energy: -146.431 flat angles P-C4'-P energy: -93.397 tors. eta vs tors. theta energy: -200.626 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -2248.868435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2248.868435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2251.924711 (E_RNA) where: Base-Base interactions energy: -1585.454 where: short stacking energy: -643.113 Base-Backbone interact. energy: -4.678 local terms energy: -661.791967 where: bonds (distance) C4'-P energy: -130.111 bonds (distance) P-C4' energy: -128.676 flat angles C4'-P-C4' energy: -139.260 flat angles P-C4'-P energy: -96.631 tors. eta vs tors. theta energy: -167.113 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -2128.040609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.040609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.317981 (E_RNA) where: Base-Base interactions energy: -1485.228 where: short stacking energy: -595.851 Base-Backbone interact. energy: 1.579 local terms energy: -647.669329 where: bonds (distance) C4'-P energy: -124.377 bonds (distance) P-C4' energy: -123.361 flat angles C4'-P-C4' energy: -154.344 flat angles P-C4'-P energy: -80.831 tors. eta vs tors. theta energy: -164.757 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: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -2059.046240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.046240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.475815 (E_RNA) where: Base-Base interactions energy: -1435.960 where: short stacking energy: -563.386 Base-Backbone interact. energy: 1.283 local terms energy: -626.798573 where: bonds (distance) C4'-P energy: -116.001 bonds (distance) P-C4' energy: -125.219 flat angles C4'-P-C4' energy: -144.118 flat angles P-C4'-P energy: -92.716 tors. eta vs tors. theta energy: -148.744 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1966.478365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.478365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.918056 (E_RNA) where: Base-Base interactions energy: -1398.629 where: short stacking energy: -538.996 Base-Backbone interact. energy: -0.191 local terms energy: -572.098219 where: bonds (distance) C4'-P energy: -118.726 bonds (distance) P-C4' energy: -118.394 flat angles C4'-P-C4' energy: -119.521 flat angles P-C4'-P energy: -74.404 tors. eta vs tors. theta energy: -141.053 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1943.963859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.963859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.908393 (E_RNA) where: Base-Base interactions energy: -1351.098 where: short stacking energy: -534.159 Base-Backbone interact. energy: 3.396 local terms energy: -600.206497 where: bonds (distance) C4'-P energy: -115.189 bonds (distance) P-C4' energy: -126.017 flat angles C4'-P-C4' energy: -128.673 flat angles P-C4'-P energy: -74.115 tors. eta vs tors. theta energy: -156.212 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2732.722904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.722904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.394129 (E_RNA) where: Base-Base interactions energy: -1913.253 where: short stacking energy: -778.741 Base-Backbone interact. energy: -4.397 local terms energy: -817.743961 where: bonds (distance) C4'-P energy: -147.739 bonds (distance) P-C4' energy: -152.347 flat angles C4'-P-C4' energy: -179.518 flat angles P-C4'-P energy: -121.777 tors. eta vs tors. theta energy: -216.363 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2587.398780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.398780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.115127 (E_RNA) where: Base-Base interactions energy: -1800.460 where: short stacking energy: -760.443 Base-Backbone interact. energy: -0.947 local terms energy: -787.708247 where: bonds (distance) C4'-P energy: -122.641 bonds (distance) P-C4' energy: -143.258 flat angles C4'-P-C4' energy: -182.211 flat angles P-C4'-P energy: -109.894 tors. eta vs tors. theta energy: -229.704 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -2422.600243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.600243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.706997 (E_RNA) where: Base-Base interactions energy: -1686.096 where: short stacking energy: -712.545 Base-Backbone interact. energy: 1.774 local terms energy: -739.385772 where: bonds (distance) C4'-P energy: -128.675 bonds (distance) P-C4' energy: -151.903 flat angles C4'-P-C4' energy: -158.965 flat angles P-C4'-P energy: -92.625 tors. eta vs tors. theta energy: -207.217 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -2386.741188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2386.741188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2388.823328 (E_RNA) where: Base-Base interactions energy: -1635.656 where: short stacking energy: -718.179 Base-Backbone interact. energy: -2.019 local terms energy: -751.148555 where: bonds (distance) C4'-P energy: -143.912 bonds (distance) P-C4' energy: -138.343 flat angles C4'-P-C4' energy: -164.886 flat angles P-C4'-P energy: -109.114 tors. eta vs tors. theta energy: -194.894 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: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -2317.902699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.902699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.982539 (E_RNA) where: Base-Base interactions energy: -1602.913 where: short stacking energy: -651.422 Base-Backbone interact. energy: -4.145 local terms energy: -712.924691 where: bonds (distance) C4'-P energy: -137.038 bonds (distance) P-C4' energy: -125.697 flat angles C4'-P-C4' energy: -170.827 flat angles P-C4'-P energy: -95.455 tors. eta vs tors. theta energy: -183.908 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -2202.288469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.288469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.588168 (E_RNA) where: Base-Base interactions energy: -1545.480 where: short stacking energy: -628.519 Base-Backbone interact. energy: -1.089 local terms energy: -663.019263 where: bonds (distance) C4'-P energy: -119.937 bonds (distance) P-C4' energy: -115.032 flat angles C4'-P-C4' energy: -150.159 flat angles P-C4'-P energy: -104.674 tors. eta vs tors. theta energy: -173.217 Dist. restrs. and SS energy: 7.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -2123.783461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.783461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.932196 (E_RNA) where: Base-Base interactions energy: -1495.778 where: short stacking energy: -577.425 Base-Backbone interact. energy: -1.934 local terms energy: -631.220314 where: bonds (distance) C4'-P energy: -113.912 bonds (distance) P-C4' energy: -144.978 flat angles C4'-P-C4' energy: -129.186 flat angles P-C4'-P energy: -83.168 tors. eta vs tors. theta energy: -159.976 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: 8, replica: 10 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -2054.833961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.833961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.761224 (E_RNA) where: Base-Base interactions energy: -1446.820 where: short stacking energy: -577.327 Base-Backbone interact. energy: -1.302 local terms energy: -608.639899 where: bonds (distance) C4'-P energy: -120.179 bonds (distance) P-C4' energy: -122.126 flat angles C4'-P-C4' energy: -136.131 flat angles P-C4'-P energy: -85.877 tors. eta vs tors. theta energy: -144.328 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1982.282179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.282179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.199706 (E_RNA) where: Base-Base interactions energy: -1398.447 where: short stacking energy: -578.102 Base-Backbone interact. energy: -0.677 local terms energy: -586.076194 where: bonds (distance) C4'-P energy: -97.862 bonds (distance) P-C4' energy: -123.328 flat angles C4'-P-C4' energy: -139.032 flat angles P-C4'-P energy: -83.723 tors. eta vs tors. theta energy: -142.131 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: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1953.771404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.771404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.091893 (E_RNA) where: Base-Base interactions energy: -1344.728 where: short stacking energy: -553.272 Base-Backbone interact. energy: -3.248 local terms energy: -609.116575 where: bonds (distance) C4'-P energy: -126.001 bonds (distance) P-C4' energy: -115.050 flat angles C4'-P-C4' energy: -141.898 flat angles P-C4'-P energy: -91.048 tors. eta vs tors. theta energy: -135.119 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: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2743.323822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.323822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2746.234456 (E_RNA) where: Base-Base interactions energy: -1928.302 where: short stacking energy: -802.534 Base-Backbone interact. energy: -0.714 local terms energy: -817.219201 where: bonds (distance) C4'-P energy: -153.705 bonds (distance) P-C4' energy: -150.521 flat angles C4'-P-C4' energy: -171.222 flat angles P-C4'-P energy: -125.001 tors. eta vs tors. theta energy: -216.771 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2575.564639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.564639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2576.884899 (E_RNA) where: Base-Base interactions energy: -1779.324 where: short stacking energy: -773.086 Base-Backbone interact. energy: -6.010 local terms energy: -791.551099 where: bonds (distance) C4'-P energy: -138.836 bonds (distance) P-C4' energy: -158.573 flat angles C4'-P-C4' energy: -166.373 flat angles P-C4'-P energy: -112.235 tors. eta vs tors. theta energy: -215.534 Dist. restrs. and SS energy: 1.320 (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: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2441.128191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.128191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.751797 (E_RNA) where: Base-Base interactions energy: -1713.963 where: short stacking energy: -725.812 Base-Backbone interact. energy: -0.589 local terms energy: -729.200065 where: bonds (distance) C4'-P energy: -143.609 bonds (distance) P-C4' energy: -128.667 flat angles C4'-P-C4' energy: -165.006 flat angles P-C4'-P energy: -84.918 tors. eta vs tors. theta energy: -207.000 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -2362.403775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.403775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.729355 (E_RNA) where: Base-Base interactions energy: -1623.282 where: short stacking energy: -671.360 Base-Backbone interact. energy: -4.317 local terms energy: -736.130277 where: bonds (distance) C4'-P energy: -130.830 bonds (distance) P-C4' energy: -143.136 flat angles C4'-P-C4' energy: -155.499 flat angles P-C4'-P energy: -110.758 tors. eta vs tors. theta energy: -195.906 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -2287.150742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.150742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.623105 (E_RNA) where: Base-Base interactions energy: -1587.824 where: short stacking energy: -667.499 Base-Backbone interact. energy: -2.907 local terms energy: -700.892210 where: bonds (distance) C4'-P energy: -124.620 bonds (distance) P-C4' energy: -132.083 flat angles C4'-P-C4' energy: -153.405 flat angles P-C4'-P energy: -108.552 tors. eta vs tors. theta energy: -182.232 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: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -2256.863852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.863852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.373005 (E_RNA) where: Base-Base interactions energy: -1575.149 where: short stacking energy: -664.933 Base-Backbone interact. energy: -0.433 local terms energy: -682.790195 where: bonds (distance) C4'-P energy: -111.966 bonds (distance) P-C4' energy: -125.360 flat angles C4'-P-C4' energy: -148.369 flat angles P-C4'-P energy: -98.644 tors. eta vs tors. theta energy: -198.451 Dist. restrs. and SS energy: 1.509 (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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -2132.347556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.347556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.290440 (E_RNA) where: Base-Base interactions energy: -1465.734 where: short stacking energy: -592.286 Base-Backbone interact. energy: -0.347 local terms energy: -669.209817 where: bonds (distance) C4'-P energy: -145.469 bonds (distance) P-C4' energy: -129.135 flat angles C4'-P-C4' energy: -150.187 flat angles P-C4'-P energy: -92.974 tors. eta vs tors. theta energy: -151.445 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: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -2037.445365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.445365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.271541 (E_RNA) where: Base-Base interactions energy: -1427.017 where: short stacking energy: -604.122 Base-Backbone interact. energy: -0.304 local terms energy: -612.951033 where: bonds (distance) C4'-P energy: -115.875 bonds (distance) P-C4' energy: -102.892 flat angles C4'-P-C4' energy: -152.795 flat angles P-C4'-P energy: -85.965 tors. eta vs tors. theta energy: -155.424 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: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1992.344276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.344276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.836044 (E_RNA) where: Base-Base interactions energy: -1375.034 where: short stacking energy: -596.761 Base-Backbone interact. energy: -2.186 local terms energy: -618.616291 where: bonds (distance) C4'-P energy: -104.855 bonds (distance) P-C4' energy: -120.369 flat angles C4'-P-C4' energy: -136.731 flat angles P-C4'-P energy: -87.420 tors. eta vs tors. theta energy: -169.241 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1910.906069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.267838 (E_RNA) where: Base-Base interactions energy: -1348.146 where: short stacking energy: -554.640 Base-Backbone interact. energy: 5.033 local terms energy: -571.155047 where: bonds (distance) C4'-P energy: -118.951 bonds (distance) P-C4' energy: -116.583 flat angles C4'-P-C4' energy: -128.580 flat angles P-C4'-P energy: -72.718 tors. eta vs tors. theta energy: -134.323 Dist. restrs. and SS energy: 3.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2714.261128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.261128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.075817 (E_RNA) where: Base-Base interactions energy: -1896.777 where: short stacking energy: -777.419 Base-Backbone interact. energy: -6.726 local terms energy: -812.572417 where: bonds (distance) C4'-P energy: -144.505 bonds (distance) P-C4' energy: -160.082 flat angles C4'-P-C4' energy: -173.886 flat angles P-C4'-P energy: -112.204 tors. eta vs tors. theta energy: -221.897 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2610.703440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.703440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.157371 (E_RNA) where: Base-Base interactions energy: -1794.936 where: short stacking energy: -750.562 Base-Backbone interact. energy: -0.509 local terms energy: -817.712396 where: bonds (distance) C4'-P energy: -156.475 bonds (distance) P-C4' energy: -152.900 flat angles C4'-P-C4' energy: -169.871 flat angles P-C4'-P energy: -118.660 tors. eta vs tors. theta energy: -219.806 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: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2510.606077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.606077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.625184 (E_RNA) where: Base-Base interactions energy: -1735.447 where: short stacking energy: -745.085 Base-Backbone interact. energy: -3.632 local terms energy: -774.546238 where: bonds (distance) C4'-P energy: -146.492 bonds (distance) P-C4' energy: -148.780 flat angles C4'-P-C4' energy: -162.523 flat angles P-C4'-P energy: -107.933 tors. eta vs tors. theta energy: -208.818 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -2378.347292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.347292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2380.855392 (E_RNA) where: Base-Base interactions energy: -1643.522 where: short stacking energy: -656.445 Base-Backbone interact. energy: 2.461 local terms energy: -739.794500 where: bonds (distance) C4'-P energy: -143.366 bonds (distance) P-C4' energy: -138.079 flat angles C4'-P-C4' energy: -152.847 flat angles P-C4'-P energy: -122.480 tors. eta vs tors. theta energy: -183.023 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: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -2291.926858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.926858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.511049 (E_RNA) where: Base-Base interactions energy: -1584.918 where: short stacking energy: -653.000 Base-Backbone interact. energy: -1.497 local terms energy: -708.095417 where: bonds (distance) C4'-P energy: -130.958 bonds (distance) P-C4' energy: -138.037 flat angles C4'-P-C4' energy: -160.846 flat angles P-C4'-P energy: -91.050 tors. eta vs tors. theta energy: -187.205 Dist. restrs. and SS energy: 2.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -2197.485283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.485283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.644281 (E_RNA) where: Base-Base interactions energy: -1522.900 where: short stacking energy: -647.199 Base-Backbone interact. energy: -0.422 local terms energy: -676.322239 where: bonds (distance) C4'-P energy: -122.140 bonds (distance) P-C4' energy: -142.319 flat angles C4'-P-C4' energy: -141.705 flat angles P-C4'-P energy: -93.014 tors. eta vs tors. theta energy: -177.145 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -2108.755215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.755215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.639290 (E_RNA) where: Base-Base interactions energy: -1472.192 where: short stacking energy: -602.360 Base-Backbone interact. energy: 6.984 local terms energy: -647.431726 where: bonds (distance) C4'-P energy: -111.552 bonds (distance) P-C4' energy: -131.392 flat angles C4'-P-C4' energy: -139.152 flat angles P-C4'-P energy: -101.920 tors. eta vs tors. theta energy: -163.416 Dist. restrs. and SS energy: 3.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -2029.581802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.581802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.967211 (E_RNA) where: Base-Base interactions energy: -1418.939 where: short stacking energy: -561.218 Base-Backbone interact. energy: 0.546 local terms energy: -617.574921 where: bonds (distance) C4'-P energy: -121.277 bonds (distance) P-C4' energy: -123.594 flat angles C4'-P-C4' energy: -137.940 flat angles P-C4'-P energy: -83.524 tors. eta vs tors. theta energy: -151.240 Dist. restrs. and SS energy: 6.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -2034.014990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.014990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.874432 (E_RNA) where: Base-Base interactions energy: -1478.731 where: short stacking energy: -586.467 Base-Backbone interact. energy: -1.924 local terms energy: -555.219012 where: bonds (distance) C4'-P energy: -98.799 bonds (distance) P-C4' energy: -80.883 flat angles C4'-P-C4' energy: -129.772 flat angles P-C4'-P energy: -77.281 tors. eta vs tors. theta energy: -168.484 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: 10, replica: 5 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1937.381854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.381854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.709637 (E_RNA) where: Base-Base interactions energy: -1352.719 where: short stacking energy: -544.461 Base-Backbone interact. energy: -2.040 local terms energy: -589.950988 where: bonds (distance) C4'-P energy: -115.681 bonds (distance) P-C4' energy: -109.560 flat angles C4'-P-C4' energy: -138.736 flat angles P-C4'-P energy: -72.926 tors. eta vs tors. theta energy: -153.049 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2708.958218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.958218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.173178 (E_RNA) where: Base-Base interactions energy: -1896.835 where: short stacking energy: -791.608 Base-Backbone interact. energy: -4.542 local terms energy: -809.796834 where: bonds (distance) C4'-P energy: -153.417 bonds (distance) P-C4' energy: -147.955 flat angles C4'-P-C4' energy: -174.733 flat angles P-C4'-P energy: -109.490 tors. eta vs tors. theta energy: -224.202 Dist. restrs. and SS energy: 2.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -2607.657728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2607.657728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.892921 (E_RNA) where: Base-Base interactions energy: -1810.166 where: short stacking energy: -753.423 Base-Backbone interact. energy: -5.715 local terms energy: -793.012633 where: bonds (distance) C4'-P energy: -141.985 bonds (distance) P-C4' energy: -143.119 flat angles C4'-P-C4' energy: -168.138 flat angles P-C4'-P energy: -122.817 tors. eta vs tors. theta energy: -216.952 Dist. restrs. and SS energy: 1.235 (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: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2419.935592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.935592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.372532 (E_RNA) where: Base-Base interactions energy: -1660.809 where: short stacking energy: -698.013 Base-Backbone interact. energy: 1.016 local terms energy: -761.578916 where: bonds (distance) C4'-P energy: -139.530 bonds (distance) P-C4' energy: -132.312 flat angles C4'-P-C4' energy: -157.367 flat angles P-C4'-P energy: -121.739 tors. eta vs tors. theta energy: -210.631 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -2368.248773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.248773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.574250 (E_RNA) where: Base-Base interactions energy: -1651.242 where: short stacking energy: -687.219 Base-Backbone interact. energy: -2.268 local terms energy: -716.063640 where: bonds (distance) C4'-P energy: -137.370 bonds (distance) P-C4' energy: -138.425 flat angles C4'-P-C4' energy: -156.274 flat angles P-C4'-P energy: -102.203 tors. eta vs tors. theta energy: -181.792 Dist. restrs. and SS energy: 1.325 (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: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -2314.725328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.725328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.147249 (E_RNA) where: Base-Base interactions energy: -1568.860 where: short stacking energy: -661.788 Base-Backbone interact. energy: 2.790 local terms energy: -751.077107 where: bonds (distance) C4'-P energy: -136.550 bonds (distance) P-C4' energy: -141.696 flat angles C4'-P-C4' energy: -165.788 flat angles P-C4'-P energy: -99.776 tors. eta vs tors. theta energy: -207.268 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -2162.777540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.777540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.718871 (E_RNA) where: Base-Base interactions energy: -1501.063 where: short stacking energy: -610.334 Base-Backbone interact. energy: -1.892 local terms energy: -663.763640 where: bonds (distance) C4'-P energy: -134.016 bonds (distance) P-C4' energy: -125.645 flat angles C4'-P-C4' energy: -156.344 flat angles P-C4'-P energy: -86.942 tors. eta vs tors. theta energy: -160.816 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -2123.721133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.721133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.039214 (E_RNA) where: Base-Base interactions energy: -1462.158 where: short stacking energy: -599.087 Base-Backbone interact. energy: -1.071 local terms energy: -662.810929 where: bonds (distance) C4'-P energy: -125.214 bonds (distance) P-C4' energy: -134.211 flat angles C4'-P-C4' energy: -148.127 flat angles P-C4'-P energy: -90.904 tors. eta vs tors. theta energy: -164.354 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -2051.047693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.047693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.291849 (E_RNA) where: Base-Base interactions energy: -1436.608 where: short stacking energy: -572.554 Base-Backbone interact. energy: 1.252 local terms energy: -620.935616 where: bonds (distance) C4'-P energy: -124.949 bonds (distance) P-C4' energy: -127.760 flat angles C4'-P-C4' energy: -142.319 flat angles P-C4'-P energy: -81.498 tors. eta vs tors. theta energy: -144.410 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1959.101424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.101424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.068459 (E_RNA) where: Base-Base interactions energy: -1349.184 where: short stacking energy: -542.480 Base-Backbone interact. energy: -0.719 local terms energy: -614.164698 where: bonds (distance) C4'-P energy: -151.054 bonds (distance) P-C4' energy: -115.806 flat angles C4'-P-C4' energy: -135.627 flat angles P-C4'-P energy: -80.003 tors. eta vs tors. theta energy: -131.674 Dist. restrs. and SS energy: 4.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1902.660326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.660326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.007569 (E_RNA) where: Base-Base interactions energy: -1349.177 where: short stacking energy: -558.914 Base-Backbone interact. energy: -3.105 local terms energy: -553.726326 where: bonds (distance) C4'-P energy: -115.868 bonds (distance) P-C4' energy: -101.447 flat angles C4'-P-C4' energy: -117.410 flat angles P-C4'-P energy: -75.568 tors. eta vs tors. theta energy: -143.434 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: 1, replica: 1 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2724.335114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2724.335114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.461488 (E_RNA) where: Base-Base interactions energy: -1946.758 where: short stacking energy: -796.570 Base-Backbone interact. energy: 0.236 local terms energy: -779.939481 where: bonds (distance) C4'-P energy: -143.093 bonds (distance) P-C4' energy: -127.333 flat angles C4'-P-C4' energy: -170.669 flat angles P-C4'-P energy: -119.702 tors. eta vs tors. theta energy: -219.143 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2585.260041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.260041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.442860 (E_RNA) where: Base-Base interactions energy: -1793.816 where: short stacking energy: -745.845 Base-Backbone interact. energy: -3.657 local terms energy: -788.969981 where: bonds (distance) C4'-P energy: -142.788 bonds (distance) P-C4' energy: -150.517 flat angles C4'-P-C4' energy: -166.966 flat angles P-C4'-P energy: -109.440 tors. eta vs tors. theta energy: -219.260 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2455.296613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.296613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.518266 (E_RNA) where: Base-Base interactions energy: -1695.141 where: short stacking energy: -705.525 Base-Backbone interact. energy: -2.905 local terms energy: -759.472218 where: bonds (distance) C4'-P energy: -150.373 bonds (distance) P-C4' energy: -130.706 flat angles C4'-P-C4' energy: -166.109 flat angles P-C4'-P energy: -110.306 tors. eta vs tors. theta energy: -201.978 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: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -2337.856132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.856132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.244880 (E_RNA) where: Base-Base interactions energy: -1630.623 where: short stacking energy: -686.187 Base-Backbone interact. energy: 4.090 local terms energy: -712.711994 where: bonds (distance) C4'-P energy: -142.779 bonds (distance) P-C4' energy: -123.799 flat angles C4'-P-C4' energy: -153.914 flat angles P-C4'-P energy: -102.057 tors. eta vs tors. theta energy: -190.162 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -2300.329294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.329294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.007458 (E_RNA) where: Base-Base interactions energy: -1587.188 where: short stacking energy: -670.838 Base-Backbone interact. energy: -2.888 local terms energy: -712.931385 where: bonds (distance) C4'-P energy: -135.240 bonds (distance) P-C4' energy: -130.843 flat angles C4'-P-C4' energy: -156.832 flat angles P-C4'-P energy: -104.951 tors. eta vs tors. theta energy: -185.066 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: 6, replica: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -2215.524780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.524780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.386319 (E_RNA) where: Base-Base interactions energy: -1535.789 where: short stacking energy: -639.767 Base-Backbone interact. energy: -4.793 local terms energy: -676.805097 where: bonds (distance) C4'-P energy: -130.456 bonds (distance) P-C4' energy: -116.049 flat angles C4'-P-C4' energy: -156.288 flat angles P-C4'-P energy: -101.446 tors. eta vs tors. theta energy: -172.566 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -2100.097156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.097156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.170747 (E_RNA) where: Base-Base interactions energy: -1445.810 where: short stacking energy: -595.222 Base-Backbone interact. energy: 4.291 local terms energy: -661.651656 where: bonds (distance) C4'-P energy: -118.830 bonds (distance) P-C4' energy: -131.337 flat angles C4'-P-C4' energy: -155.384 flat angles P-C4'-P energy: -100.494 tors. eta vs tors. theta energy: -155.607 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: 8, replica: 2 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -2049.827435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.827435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.378771 (E_RNA) where: Base-Base interactions energy: -1395.924 where: short stacking energy: -564.587 Base-Backbone interact. energy: 0.058 local terms energy: -658.513009 where: bonds (distance) C4'-P energy: -124.115 bonds (distance) P-C4' energy: -137.990 flat angles C4'-P-C4' energy: -148.222 flat angles P-C4'-P energy: -83.483 tors. eta vs tors. theta energy: -164.704 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1944.427693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.427693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.463180 (E_RNA) where: Base-Base interactions energy: -1342.440 where: short stacking energy: -564.873 Base-Backbone interact. energy: -2.127 local terms energy: -603.896102 where: bonds (distance) C4'-P energy: -132.950 bonds (distance) P-C4' energy: -120.509 flat angles C4'-P-C4' energy: -117.546 flat angles P-C4'-P energy: -73.111 tors. eta vs tors. theta energy: -159.779 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1907.281039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.281039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.905910 (E_RNA) where: Base-Base interactions energy: -1309.219 where: short stacking energy: -527.627 Base-Backbone interact. energy: -4.556 local terms energy: -598.131348 where: bonds (distance) C4'-P energy: -122.975 bonds (distance) P-C4' energy: -112.842 flat angles C4'-P-C4' energy: -132.772 flat angles P-C4'-P energy: -90.004 tors. eta vs tors. theta energy: -139.538 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: 1, replica: 1 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2725.355176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.355176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2728.012159 (E_RNA) where: Base-Base interactions energy: -1913.403 where: short stacking energy: -791.150 Base-Backbone interact. energy: -4.968 local terms energy: -809.641731 where: bonds (distance) C4'-P energy: -147.983 bonds (distance) P-C4' energy: -145.014 flat angles C4'-P-C4' energy: -179.486 flat angles P-C4'-P energy: -112.673 tors. eta vs tors. theta energy: -224.487 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2618.307322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.307322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.363760 (E_RNA) where: Base-Base interactions energy: -1809.106 where: short stacking energy: -755.911 Base-Backbone interact. energy: -0.736 local terms energy: -810.522110 where: bonds (distance) C4'-P energy: -158.223 bonds (distance) P-C4' energy: -150.307 flat angles C4'-P-C4' energy: -170.686 flat angles P-C4'-P energy: -109.305 tors. eta vs tors. theta energy: -222.001 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2459.168769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.168769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.580808 (E_RNA) where: Base-Base interactions energy: -1694.394 where: short stacking energy: -724.381 Base-Backbone interact. energy: -3.794 local terms energy: -762.392831 where: bonds (distance) C4'-P energy: -133.752 bonds (distance) P-C4' energy: -132.516 flat angles C4'-P-C4' energy: -163.698 flat angles P-C4'-P energy: -122.019 tors. eta vs tors. theta energy: -210.408 Dist. restrs. and SS energy: 1.412 (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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -2330.994678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.994678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.780117 (E_RNA) where: Base-Base interactions energy: -1626.221 where: short stacking energy: -684.610 Base-Backbone interact. energy: 3.101 local terms energy: -710.660274 where: bonds (distance) C4'-P energy: -119.880 bonds (distance) P-C4' energy: -142.772 flat angles C4'-P-C4' energy: -159.435 flat angles P-C4'-P energy: -93.117 tors. eta vs tors. theta energy: -195.456 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -2318.245888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.245888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.247983 (E_RNA) where: Base-Base interactions energy: -1599.040 where: short stacking energy: -650.935 Base-Backbone interact. energy: -2.512 local terms energy: -719.696242 where: bonds (distance) C4'-P energy: -129.856 bonds (distance) P-C4' energy: -146.115 flat angles C4'-P-C4' energy: -163.500 flat angles P-C4'-P energy: -110.982 tors. eta vs tors. theta energy: -169.243 Dist. restrs. and SS energy: 3.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -2218.120879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.120879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.956481 (E_RNA) where: Base-Base interactions energy: -1529.054 where: short stacking energy: -637.441 Base-Backbone interact. energy: -0.529 local terms energy: -690.373761 where: bonds (distance) C4'-P energy: -132.864 bonds (distance) P-C4' energy: -139.927 flat angles C4'-P-C4' energy: -150.122 flat angles P-C4'-P energy: -94.460 tors. eta vs tors. theta energy: -173.001 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -2118.148418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.148418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.181070 (E_RNA) where: Base-Base interactions energy: -1463.109 where: short stacking energy: -625.379 Base-Backbone interact. energy: -2.618 local terms energy: -655.454505 where: bonds (distance) C4'-P energy: -119.141 bonds (distance) P-C4' energy: -124.481 flat angles C4'-P-C4' energy: -147.239 flat angles P-C4'-P energy: -100.537 tors. eta vs tors. theta energy: -164.056 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: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -2071.305432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.305432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.043288 (E_RNA) where: Base-Base interactions energy: -1430.806 where: short stacking energy: -590.000 Base-Backbone interact. energy: -1.030 local terms energy: -642.206443 where: bonds (distance) C4'-P energy: -103.021 bonds (distance) P-C4' energy: -145.555 flat angles C4'-P-C4' energy: -131.029 flat angles P-C4'-P energy: -101.728 tors. eta vs tors. theta energy: -160.874 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -2023.426092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.426092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.174880 (E_RNA) where: Base-Base interactions energy: -1415.238 where: short stacking energy: -567.481 Base-Backbone interact. energy: 2.352 local terms energy: -616.289076 where: bonds (distance) C4'-P energy: -130.580 bonds (distance) P-C4' energy: -119.018 flat angles C4'-P-C4' energy: -134.879 flat angles P-C4'-P energy: -83.293 tors. eta vs tors. theta energy: -148.519 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: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1900.710028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.710028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.018803 (E_RNA) where: Base-Base interactions energy: -1317.727 where: short stacking energy: -537.199 Base-Backbone interact. energy: -0.329 local terms energy: -585.963168 where: bonds (distance) C4'-P energy: -82.428 bonds (distance) P-C4' energy: -113.305 flat angles C4'-P-C4' energy: -142.181 flat angles P-C4'-P energy: -100.021 tors. eta vs tors. theta energy: -148.028 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: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2705.745765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.745765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.851932 (E_RNA) where: Base-Base interactions energy: -1889.057 where: short stacking energy: -766.206 Base-Backbone interact. energy: -6.857 local terms energy: -811.938167 where: bonds (distance) C4'-P energy: -142.027 bonds (distance) P-C4' energy: -143.992 flat angles C4'-P-C4' energy: -182.769 flat angles P-C4'-P energy: -116.575 tors. eta vs tors. theta energy: -226.577 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2591.042337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.042337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.876664 (E_RNA) where: Base-Base interactions energy: -1799.977 where: short stacking energy: -770.852 Base-Backbone interact. energy: -3.387 local terms energy: -789.513129 where: bonds (distance) C4'-P energy: -124.302 bonds (distance) P-C4' energy: -147.204 flat angles C4'-P-C4' energy: -180.164 flat angles P-C4'-P energy: -116.371 tors. eta vs tors. theta energy: -221.473 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2437.001090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.001090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.403135 (E_RNA) where: Base-Base interactions energy: -1658.407 where: short stacking energy: -716.006 Base-Backbone interact. energy: 4.472 local terms energy: -785.468585 where: bonds (distance) C4'-P energy: -142.293 bonds (distance) P-C4' energy: -156.884 flat angles C4'-P-C4' energy: -177.267 flat angles P-C4'-P energy: -109.901 tors. eta vs tors. theta energy: -199.124 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -2335.881615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.881615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.290711 (E_RNA) where: Base-Base interactions energy: -1604.695 where: short stacking energy: -680.757 Base-Backbone interact. energy: -2.132 local terms energy: -731.463156 where: bonds (distance) C4'-P energy: -151.387 bonds (distance) P-C4' energy: -134.068 flat angles C4'-P-C4' energy: -149.950 flat angles P-C4'-P energy: -105.136 tors. eta vs tors. theta energy: -190.922 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -2324.730236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.730236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.154293 (E_RNA) where: Base-Base interactions energy: -1602.381 where: short stacking energy: -671.224 Base-Backbone interact. energy: -1.065 local terms energy: -723.708248 where: bonds (distance) C4'-P energy: -119.346 bonds (distance) P-C4' energy: -141.205 flat angles C4'-P-C4' energy: -167.338 flat angles P-C4'-P energy: -99.310 tors. eta vs tors. theta energy: -196.510 Dist. restrs. and SS energy: 2.424 (S_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: 258 Temperature: 1.150000 Total energy: -2190.708632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.708632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.235917 (E_RNA) where: Base-Base interactions energy: -1528.429 where: short stacking energy: -646.121 Base-Backbone interact. energy: -2.015 local terms energy: -663.792018 where: bonds (distance) C4'-P energy: -114.069 bonds (distance) P-C4' energy: -111.257 flat angles C4'-P-C4' energy: -144.886 flat angles P-C4'-P energy: -111.779 tors. eta vs tors. theta energy: -181.801 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -2155.062011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.062011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.455710 (E_RNA) where: Base-Base interactions energy: -1501.662 where: short stacking energy: -626.762 Base-Backbone interact. energy: -1.973 local terms energy: -653.820096 where: bonds (distance) C4'-P energy: -127.417 bonds (distance) P-C4' energy: -121.455 flat angles C4'-P-C4' energy: -142.196 flat angles P-C4'-P energy: -90.285 tors. eta vs tors. theta energy: -172.467 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: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -2103.113125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.113125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.466745 (E_RNA) where: Base-Base interactions energy: -1456.750 where: short stacking energy: -618.233 Base-Backbone interact. energy: -2.431 local terms energy: -648.285602 where: bonds (distance) C4'-P energy: -104.432 bonds (distance) P-C4' energy: -117.086 flat angles C4'-P-C4' energy: -149.047 flat angles P-C4'-P energy: -100.907 tors. eta vs tors. theta energy: -176.813 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1957.769090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.769090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.382707 (E_RNA) where: Base-Base interactions energy: -1370.594 where: short stacking energy: -532.183 Base-Backbone interact. energy: -4.628 local terms energy: -585.160030 where: bonds (distance) C4'-P energy: -110.274 bonds (distance) P-C4' energy: -115.968 flat angles C4'-P-C4' energy: -138.944 flat angles P-C4'-P energy: -72.718 tors. eta vs tors. theta energy: -147.257 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1863.473753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.473753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.301096 (E_RNA) where: Base-Base interactions energy: -1296.569 where: short stacking energy: -528.384 Base-Backbone interact. energy: 1.131 local terms energy: -572.863583 where: bonds (distance) C4'-P energy: -100.442 bonds (distance) P-C4' energy: -122.893 flat angles C4'-P-C4' energy: -129.674 flat angles P-C4'-P energy: -79.232 tors. eta vs tors. theta energy: -140.622 Dist. restrs. and SS energy: 4.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2721.510422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.510422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.842185 (E_RNA) where: Base-Base interactions energy: -1878.384 where: short stacking energy: -766.400 Base-Backbone interact. energy: -2.010 local terms energy: -842.447965 where: bonds (distance) C4'-P energy: -164.136 bonds (distance) P-C4' energy: -158.103 flat angles C4'-P-C4' energy: -179.708 flat angles P-C4'-P energy: -127.014 tors. eta vs tors. theta energy: -213.487 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2590.472181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.472181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.420324 (E_RNA) where: Base-Base interactions energy: -1806.453 where: short stacking energy: -784.514 Base-Backbone interact. energy: -3.194 local terms energy: -782.773700 where: bonds (distance) C4'-P energy: -133.077 bonds (distance) P-C4' energy: -155.215 flat angles C4'-P-C4' energy: -165.529 flat angles P-C4'-P energy: -109.157 tors. eta vs tors. theta energy: -219.796 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2483.599293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.599293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.355943 (E_RNA) where: Base-Base interactions energy: -1703.676 where: short stacking energy: -710.032 Base-Backbone interact. energy: 0.472 local terms energy: -782.151082 where: bonds (distance) C4'-P energy: -138.943 bonds (distance) P-C4' energy: -139.814 flat angles C4'-P-C4' energy: -171.289 flat angles P-C4'-P energy: -113.117 tors. eta vs tors. theta energy: -218.989 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2361.051269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.051269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.297873 (E_RNA) where: Base-Base interactions energy: -1670.392 where: short stacking energy: -693.941 Base-Backbone interact. energy: -2.493 local terms energy: -692.413223 where: bonds (distance) C4'-P energy: -146.795 bonds (distance) P-C4' energy: -110.551 flat angles C4'-P-C4' energy: -150.092 flat angles P-C4'-P energy: -92.265 tors. eta vs tors. theta energy: -192.710 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: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -2363.851722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.851722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2367.861769 (E_RNA) where: Base-Base interactions energy: -1632.522 where: short stacking energy: -686.997 Base-Backbone interact. energy: -0.109 local terms energy: -735.230120 where: bonds (distance) C4'-P energy: -131.176 bonds (distance) P-C4' energy: -121.980 flat angles C4'-P-C4' energy: -161.064 flat angles P-C4'-P energy: -118.770 tors. eta vs tors. theta energy: -202.240 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: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -2171.560377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.560377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.822151 (E_RNA) where: Base-Base interactions energy: -1520.918 where: short stacking energy: -648.107 Base-Backbone interact. energy: -0.484 local terms energy: -652.420276 where: bonds (distance) C4'-P energy: -103.052 bonds (distance) P-C4' energy: -135.669 flat angles C4'-P-C4' energy: -150.739 flat angles P-C4'-P energy: -100.186 tors. eta vs tors. theta energy: -162.774 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -2095.418019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.418019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.979636 (E_RNA) where: Base-Base interactions energy: -1446.421 where: short stacking energy: -615.889 Base-Backbone interact. energy: 0.021 local terms energy: -653.578728 where: bonds (distance) C4'-P energy: -117.298 bonds (distance) P-C4' energy: -134.535 flat angles C4'-P-C4' energy: -136.483 flat angles P-C4'-P energy: -98.373 tors. eta vs tors. theta energy: -166.889 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: 8, replica: 2 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -2098.358579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.358579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.689893 (E_RNA) where: Base-Base interactions energy: -1427.351 where: short stacking energy: -627.266 Base-Backbone interact. energy: -2.485 local terms energy: -671.854610 where: bonds (distance) C4'-P energy: -112.429 bonds (distance) P-C4' energy: -140.891 flat angles C4'-P-C4' energy: -145.624 flat angles P-C4'-P energy: -99.264 tors. eta vs tors. theta energy: -173.646 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: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1949.099076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.099076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.274857 (E_RNA) where: Base-Base interactions energy: -1386.698 where: short stacking energy: -565.205 Base-Backbone interact. energy: 6.759 local terms energy: -571.336550 where: bonds (distance) C4'-P energy: -112.232 bonds (distance) P-C4' energy: -124.532 flat angles C4'-P-C4' energy: -126.817 flat angles P-C4'-P energy: -78.236 tors. eta vs tors. theta energy: -129.520 Dist. restrs. and SS energy: 2.176 (S_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: 259 Temperature: 1.350000 Total energy: -1888.669146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.669146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.600288 (E_RNA) where: Base-Base interactions energy: -1348.507 where: short stacking energy: -541.163 Base-Backbone interact. energy: -1.785 local terms energy: -541.307931 where: bonds (distance) C4'-P energy: -98.893 bonds (distance) P-C4' energy: -116.049 flat angles C4'-P-C4' energy: -113.031 flat angles P-C4'-P energy: -72.319 tors. eta vs tors. theta energy: -141.015 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: 1, replica: 1 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2735.093178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.093178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.664501 (E_RNA) where: Base-Base interactions energy: -1896.478 where: short stacking energy: -791.341 Base-Backbone interact. energy: -3.703 local terms energy: -836.483933 where: bonds (distance) C4'-P energy: -151.496 bonds (distance) P-C4' energy: -142.825 flat angles C4'-P-C4' energy: -187.577 flat angles P-C4'-P energy: -125.200 tors. eta vs tors. theta energy: -229.385 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: 3 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2577.056292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.056292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2578.930965 (E_RNA) where: Base-Base interactions energy: -1797.955 where: short stacking energy: -747.306 Base-Backbone interact. energy: -7.512 local terms energy: -773.463783 where: bonds (distance) C4'-P energy: -151.529 bonds (distance) P-C4' energy: -144.635 flat angles C4'-P-C4' energy: -158.848 flat angles P-C4'-P energy: -110.335 tors. eta vs tors. theta energy: -208.117 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2440.175887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.175887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.992312 (E_RNA) where: Base-Base interactions energy: -1679.304 where: short stacking energy: -706.195 Base-Backbone interact. energy: -5.268 local terms energy: -757.420552 where: bonds (distance) C4'-P energy: -143.799 bonds (distance) P-C4' energy: -143.328 flat angles C4'-P-C4' energy: -165.841 flat angles P-C4'-P energy: -101.322 tors. eta vs tors. theta energy: -203.132 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -2366.761387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.761387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2369.099510 (E_RNA) where: Base-Base interactions energy: -1628.153 where: short stacking energy: -696.335 Base-Backbone interact. energy: 3.131 local terms energy: -744.076815 where: bonds (distance) C4'-P energy: -143.053 bonds (distance) P-C4' energy: -130.123 flat angles C4'-P-C4' energy: -161.846 flat angles P-C4'-P energy: -106.591 tors. eta vs tors. theta energy: -202.464 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -2318.580659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2318.580659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.897226 (E_RNA) where: Base-Base interactions energy: -1619.661 where: short stacking energy: -696.105 Base-Backbone interact. energy: -4.498 local terms energy: -696.738202 where: bonds (distance) C4'-P energy: -123.334 bonds (distance) P-C4' energy: -142.656 flat angles C4'-P-C4' energy: -145.219 flat angles P-C4'-P energy: -100.366 tors. eta vs tors. theta energy: -185.163 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: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -2159.389248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.389248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.367585 (E_RNA) where: Base-Base interactions energy: -1458.173 where: short stacking energy: -611.153 Base-Backbone interact. energy: 0.747 local terms energy: -703.941393 where: bonds (distance) C4'-P energy: -137.860 bonds (distance) P-C4' energy: -139.876 flat angles C4'-P-C4' energy: -150.720 flat angles P-C4'-P energy: -107.178 tors. eta vs tors. theta energy: -168.308 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -2091.175436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.175436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.937846 (E_RNA) where: Base-Base interactions energy: -1426.816 where: short stacking energy: -577.941 Base-Backbone interact. energy: -0.629 local terms energy: -666.492541 where: bonds (distance) C4'-P energy: -128.184 bonds (distance) P-C4' energy: -130.171 flat angles C4'-P-C4' energy: -148.778 flat angles P-C4'-P energy: -104.455 tors. eta vs tors. theta energy: -154.905 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -2055.983708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.983708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.963469 (E_RNA) where: Base-Base interactions energy: -1426.669 where: short stacking energy: -592.954 Base-Backbone interact. energy: -4.503 local terms energy: -630.790810 where: bonds (distance) C4'-P energy: -113.931 bonds (distance) P-C4' energy: -110.413 flat angles C4'-P-C4' energy: -146.534 flat angles P-C4'-P energy: -87.400 tors. eta vs tors. theta energy: -172.512 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1992.049101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.049101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.571199 (E_RNA) where: Base-Base interactions energy: -1401.048 where: short stacking energy: -566.578 Base-Backbone interact. energy: -2.826 local terms energy: -592.697085 where: bonds (distance) C4'-P energy: -104.989 bonds (distance) P-C4' energy: -116.384 flat angles C4'-P-C4' energy: -118.345 flat angles P-C4'-P energy: -85.109 tors. eta vs tors. theta energy: -167.869 Dist. restrs. and SS energy: 4.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1871.130048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.130048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.085055 (E_RNA) where: Base-Base interactions energy: -1317.771 where: short stacking energy: -513.793 Base-Backbone interact. energy: 3.753 local terms energy: -563.067210 where: bonds (distance) C4'-P energy: -112.606 bonds (distance) P-C4' energy: -120.735 flat angles C4'-P-C4' energy: -107.256 flat angles P-C4'-P energy: -86.803 tors. eta vs tors. theta energy: -135.667 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2696.715954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.715954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.418594 (E_RNA) where: Base-Base interactions energy: -1894.669 where: short stacking energy: -775.568 Base-Backbone interact. energy: -2.985 local terms energy: -800.764295 where: bonds (distance) C4'-P energy: -145.547 bonds (distance) P-C4' energy: -143.380 flat angles C4'-P-C4' energy: -175.215 flat angles P-C4'-P energy: -124.595 tors. eta vs tors. theta energy: -212.028 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2587.402114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.402114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.420959 (E_RNA) where: Base-Base interactions energy: -1801.821 where: short stacking energy: -746.722 Base-Backbone interact. energy: -0.844 local terms energy: -785.756197 where: bonds (distance) C4'-P energy: -128.903 bonds (distance) P-C4' energy: -149.762 flat angles C4'-P-C4' energy: -176.857 flat angles P-C4'-P energy: -111.361 tors. eta vs tors. theta energy: -218.873 Dist. restrs. and SS energy: 1.019 (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: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2429.179084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.179084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.865153 (E_RNA) where: Base-Base interactions energy: -1666.289 where: short stacking energy: -717.684 Base-Backbone interact. energy: -7.520 local terms energy: -757.056072 where: bonds (distance) C4'-P energy: -119.919 bonds (distance) P-C4' energy: -143.052 flat angles C4'-P-C4' energy: -166.192 flat angles P-C4'-P energy: -118.886 tors. eta vs tors. theta energy: -209.008 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -2360.727773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.727773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.476043 (E_RNA) where: Base-Base interactions energy: -1622.125 where: short stacking energy: -694.514 Base-Backbone interact. energy: 2.468 local terms energy: -743.819409 where: bonds (distance) C4'-P energy: -138.384 bonds (distance) P-C4' energy: -137.410 flat angles C4'-P-C4' energy: -152.589 flat angles P-C4'-P energy: -108.231 tors. eta vs tors. theta energy: -207.205 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: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -2308.181249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.181249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.614575 (E_RNA) where: Base-Base interactions energy: -1615.198 where: short stacking energy: -712.688 Base-Backbone interact. energy: -0.591 local terms energy: -694.825287 where: bonds (distance) C4'-P energy: -121.168 bonds (distance) P-C4' energy: -137.101 flat angles C4'-P-C4' energy: -148.964 flat angles P-C4'-P energy: -97.766 tors. eta vs tors. theta energy: -189.827 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -2176.773123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.773123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.382144 (E_RNA) where: Base-Base interactions energy: -1529.943 where: short stacking energy: -640.554 Base-Backbone interact. energy: -1.275 local terms energy: -650.164497 where: bonds (distance) C4'-P energy: -136.587 bonds (distance) P-C4' energy: -119.273 flat angles C4'-P-C4' energy: -136.112 flat angles P-C4'-P energy: -95.441 tors. eta vs tors. theta energy: -162.752 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -2127.576564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.576564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.691885 (E_RNA) where: Base-Base interactions energy: -1454.228 where: short stacking energy: -603.438 Base-Backbone interact. energy: 3.187 local terms energy: -678.650620 where: bonds (distance) C4'-P energy: -128.733 bonds (distance) P-C4' energy: -134.805 flat angles C4'-P-C4' energy: -154.453 flat angles P-C4'-P energy: -83.643 tors. eta vs tors. theta energy: -177.015 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -2021.122397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.122397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.785595 (E_RNA) where: Base-Base interactions energy: -1407.282 where: short stacking energy: -599.568 Base-Backbone interact. energy: -1.699 local terms energy: -614.804645 where: bonds (distance) C4'-P energy: -114.320 bonds (distance) P-C4' energy: -120.858 flat angles C4'-P-C4' energy: -119.407 flat angles P-C4'-P energy: -96.138 tors. eta vs tors. theta energy: -164.081 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: 9, replica: 7 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1967.013059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.013059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.033999 (E_RNA) where: Base-Base interactions energy: -1398.161 where: short stacking energy: -569.911 Base-Backbone interact. energy: 1.797 local terms energy: -573.669515 where: bonds (distance) C4'-P energy: -107.848 bonds (distance) P-C4' energy: -112.073 flat angles C4'-P-C4' energy: -127.752 flat angles P-C4'-P energy: -66.166 tors. eta vs tors. theta energy: -159.830 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1830.403286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.403286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.348971 (E_RNA) where: Base-Base interactions energy: -1268.717 where: short stacking energy: -555.841 Base-Backbone interact. energy: 6.828 local terms energy: -578.459561 where: bonds (distance) C4'-P energy: -93.626 bonds (distance) P-C4' energy: -136.844 flat angles C4'-P-C4' energy: -117.742 flat angles P-C4'-P energy: -77.338 tors. eta vs tors. theta energy: -152.909 Dist. restrs. and SS energy: 9.946 (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: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2701.172732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.172732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.325805 (E_RNA) where: Base-Base interactions energy: -1894.297 where: short stacking energy: -787.241 Base-Backbone interact. energy: -6.438 local terms energy: -802.591505 where: bonds (distance) C4'-P energy: -136.941 bonds (distance) P-C4' energy: -144.672 flat angles C4'-P-C4' energy: -183.855 flat angles P-C4'-P energy: -112.754 tors. eta vs tors. theta energy: -224.370 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: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2582.233078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.233078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.824464 (E_RNA) where: Base-Base interactions energy: -1776.216 where: short stacking energy: -729.271 Base-Backbone interact. energy: -6.796 local terms energy: -800.812782 where: bonds (distance) C4'-P energy: -146.731 bonds (distance) P-C4' energy: -157.800 flat angles C4'-P-C4' energy: -167.221 flat angles P-C4'-P energy: -109.176 tors. eta vs tors. theta energy: -219.885 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2486.043385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.043385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.872650 (E_RNA) where: Base-Base interactions energy: -1721.806 where: short stacking energy: -735.077 Base-Backbone interact. energy: -5.525 local terms energy: -760.542006 where: bonds (distance) C4'-P energy: -126.791 bonds (distance) P-C4' energy: -146.107 flat angles C4'-P-C4' energy: -148.901 flat angles P-C4'-P energy: -113.530 tors. eta vs tors. theta energy: -225.213 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: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -2361.635797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.635797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.159485 (E_RNA) where: Base-Base interactions energy: -1592.919 where: short stacking energy: -677.487 Base-Backbone interact. energy: 0.138 local terms energy: -772.378015 where: bonds (distance) C4'-P energy: -138.077 bonds (distance) P-C4' energy: -158.013 flat angles C4'-P-C4' energy: -162.450 flat angles P-C4'-P energy: -115.629 tors. eta vs tors. theta energy: -198.209 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -2287.847615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2287.847615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2293.041306 (E_RNA) where: Base-Base interactions energy: -1558.333 where: short stacking energy: -658.762 Base-Backbone interact. energy: -1.899 local terms energy: -732.809538 where: bonds (distance) C4'-P energy: -136.598 bonds (distance) P-C4' energy: -138.117 flat angles C4'-P-C4' energy: -157.272 flat angles P-C4'-P energy: -112.194 tors. eta vs tors. theta energy: -188.628 Dist. restrs. and SS energy: 5.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -2210.773026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.773026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.136711 (E_RNA) where: Base-Base interactions energy: -1558.457 where: short stacking energy: -651.940 Base-Backbone interact. energy: -2.504 local terms energy: -652.176123 where: bonds (distance) C4'-P energy: -99.184 bonds (distance) P-C4' energy: -132.697 flat angles C4'-P-C4' energy: -142.259 flat angles P-C4'-P energy: -106.902 tors. eta vs tors. theta energy: -171.134 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: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -2144.768572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.768572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.577984 (E_RNA) where: Base-Base interactions energy: -1486.017 where: short stacking energy: -631.380 Base-Backbone interact. energy: -3.157 local terms energy: -658.403558 where: bonds (distance) C4'-P energy: -132.782 bonds (distance) P-C4' energy: -115.879 flat angles C4'-P-C4' energy: -149.554 flat angles P-C4'-P energy: -101.497 tors. eta vs tors. theta energy: -158.691 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -2059.353274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.353274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.107927 (E_RNA) where: Base-Base interactions energy: -1435.011 where: short stacking energy: -593.786 Base-Backbone interact. energy: -0.996 local terms energy: -626.101345 where: bonds (distance) C4'-P energy: -102.821 bonds (distance) P-C4' energy: -144.728 flat angles C4'-P-C4' energy: -145.168 flat angles P-C4'-P energy: -73.629 tors. eta vs tors. theta energy: -159.755 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1976.297478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.297478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.416036 (E_RNA) where: Base-Base interactions energy: -1389.817 where: short stacking energy: -559.816 Base-Backbone interact. energy: -0.898 local terms energy: -589.700365 where: bonds (distance) C4'-P energy: -128.866 bonds (distance) P-C4' energy: -108.027 flat angles C4'-P-C4' energy: -129.937 flat angles P-C4'-P energy: -76.552 tors. eta vs tors. theta energy: -146.318 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: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1886.042458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.042458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.905819 (E_RNA) where: Base-Base interactions energy: -1330.722 where: short stacking energy: -529.254 Base-Backbone interact. energy: -4.426 local terms energy: -554.758369 where: bonds (distance) C4'-P energy: -112.471 bonds (distance) P-C4' energy: -114.512 flat angles C4'-P-C4' energy: -109.770 flat angles P-C4'-P energy: -90.987 tors. eta vs tors. theta energy: -127.018 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -2723.660065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.660065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.016223 (E_RNA) where: Base-Base interactions energy: -1935.585 where: short stacking energy: -789.527 Base-Backbone interact. energy: -3.591 local terms energy: -786.840591 where: bonds (distance) C4'-P energy: -145.134 bonds (distance) P-C4' energy: -146.334 flat angles C4'-P-C4' energy: -170.562 flat angles P-C4'-P energy: -107.907 tors. eta vs tors. theta energy: -216.904 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2602.237487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.237487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.038683 (E_RNA) where: Base-Base interactions energy: -1830.234 where: short stacking energy: -774.736 Base-Backbone interact. energy: -6.251 local terms energy: -766.553493 where: bonds (distance) C4'-P energy: -123.870 bonds (distance) P-C4' energy: -141.881 flat angles C4'-P-C4' energy: -169.593 flat angles P-C4'-P energy: -100.155 tors. eta vs tors. theta energy: -231.054 Dist. restrs. and SS energy: 0.801 (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: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2460.684172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.684172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.293180 (E_RNA) where: Base-Base interactions energy: -1715.543 where: short stacking energy: -744.131 Base-Backbone interact. energy: -1.275 local terms energy: -745.475011 where: bonds (distance) C4'-P energy: -122.461 bonds (distance) P-C4' energy: -125.502 flat angles C4'-P-C4' energy: -167.906 flat angles P-C4'-P energy: -109.066 tors. eta vs tors. theta energy: -220.541 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -2356.017864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.017864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.371238 (E_RNA) where: Base-Base interactions energy: -1621.565 where: short stacking energy: -688.452 Base-Backbone interact. energy: -3.427 local terms energy: -733.378875 where: bonds (distance) C4'-P energy: -150.204 bonds (distance) P-C4' energy: -160.914 flat angles C4'-P-C4' energy: -133.553 flat angles P-C4'-P energy: -103.292 tors. eta vs tors. theta energy: -185.416 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -2306.303516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.303516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.403701 (E_RNA) where: Base-Base interactions energy: -1592.344 where: short stacking energy: -672.472 Base-Backbone interact. energy: -3.268 local terms energy: -716.791242 where: bonds (distance) C4'-P energy: -149.863 bonds (distance) P-C4' energy: -143.696 flat angles C4'-P-C4' energy: -143.773 flat angles P-C4'-P energy: -97.140 tors. eta vs tors. theta energy: -182.319 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: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -2157.926490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.926490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.841201 (E_RNA) where: Base-Base interactions energy: -1495.350 where: short stacking energy: -626.970 Base-Backbone interact. energy: 1.970 local terms energy: -666.460854 where: bonds (distance) C4'-P energy: -140.049 bonds (distance) P-C4' energy: -132.807 flat angles C4'-P-C4' energy: -146.409 flat angles P-C4'-P energy: -94.899 tors. eta vs tors. theta energy: -152.297 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: 7, replica: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -2099.503818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.503818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.811452 (E_RNA) where: Base-Base interactions energy: -1468.550 where: short stacking energy: -591.897 Base-Backbone interact. energy: -3.315 local terms energy: -630.946668 where: bonds (distance) C4'-P energy: -117.917 bonds (distance) P-C4' energy: -132.825 flat angles C4'-P-C4' energy: -144.272 flat angles P-C4'-P energy: -93.928 tors. eta vs tors. theta energy: -142.005 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: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -2021.159408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.159408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.339649 (E_RNA) where: Base-Base interactions energy: -1419.833 where: short stacking energy: -580.899 Base-Backbone interact. energy: -0.692 local terms energy: -602.814690 where: bonds (distance) C4'-P energy: -91.974 bonds (distance) P-C4' energy: -105.305 flat angles C4'-P-C4' energy: -154.527 flat angles P-C4'-P energy: -92.632 tors. eta vs tors. theta energy: -158.376 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1966.392272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.392272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.396477 (E_RNA) where: Base-Base interactions energy: -1386.887 where: short stacking energy: -560.738 Base-Backbone interact. energy: -2.459 local terms energy: -580.050947 where: bonds (distance) C4'-P energy: -112.393 bonds (distance) P-C4' energy: -116.680 flat angles C4'-P-C4' energy: -133.335 flat angles P-C4'-P energy: -70.789 tors. eta vs tors. theta energy: -146.855 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: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1900.201776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.201776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.217009 (E_RNA) where: Base-Base interactions energy: -1323.449 where: short stacking energy: -518.923 Base-Backbone interact. energy: -2.143 local terms energy: -581.624617 where: bonds (distance) C4'-P energy: -106.039 bonds (distance) P-C4' energy: -114.138 flat angles C4'-P-C4' energy: -144.561 flat angles P-C4'-P energy: -88.157 tors. eta vs tors. theta energy: -128.730 Dist. restrs. and SS energy: 7.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2712.142696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.142696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.128592 (E_RNA) where: Base-Base interactions energy: -1901.806 where: short stacking energy: -784.692 Base-Backbone interact. energy: -4.405 local terms energy: -810.917258 where: bonds (distance) C4'-P energy: -140.483 bonds (distance) P-C4' energy: -152.413 flat angles C4'-P-C4' energy: -167.668 flat angles P-C4'-P energy: -122.175 tors. eta vs tors. theta energy: -228.179 Dist. restrs. and SS energy: 4.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2649.317749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.317749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.735134 (E_RNA) where: Base-Base interactions energy: -1837.963 where: short stacking energy: -766.374 Base-Backbone interact. energy: -4.841 local terms energy: -807.931155 where: bonds (distance) C4'-P energy: -143.967 bonds (distance) P-C4' energy: -144.738 flat angles C4'-P-C4' energy: -175.453 flat angles P-C4'-P energy: -115.428 tors. eta vs tors. theta energy: -228.346 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2482.324704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.324704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.203878 (E_RNA) where: Base-Base interactions energy: -1737.390 where: short stacking energy: -730.431 Base-Backbone interact. energy: -4.232 local terms energy: -742.581221 where: bonds (distance) C4'-P energy: -123.457 bonds (distance) P-C4' energy: -149.568 flat angles C4'-P-C4' energy: -165.443 flat angles P-C4'-P energy: -94.106 tors. eta vs tors. theta energy: -210.007 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -2329.866943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.866943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.350900 (E_RNA) where: Base-Base interactions energy: -1587.687 where: short stacking energy: -669.144 Base-Backbone interact. energy: 2.647 local terms energy: -747.311161 where: bonds (distance) C4'-P energy: -144.308 bonds (distance) P-C4' energy: -145.689 flat angles C4'-P-C4' energy: -160.677 flat angles P-C4'-P energy: -115.829 tors. eta vs tors. theta energy: -180.808 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -2335.640749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.640749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.408188 (E_RNA) where: Base-Base interactions energy: -1627.407 where: short stacking energy: -678.863 Base-Backbone interact. energy: -1.902 local terms energy: -710.098716 where: bonds (distance) C4'-P energy: -148.132 bonds (distance) P-C4' energy: -108.769 flat angles C4'-P-C4' energy: -154.067 flat angles P-C4'-P energy: -106.848 tors. eta vs tors. theta energy: -192.282 Dist. restrs. and SS energy: 3.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -2257.731356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.731356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.751587 (E_RNA) where: Base-Base interactions energy: -1535.549 where: short stacking energy: -637.681 Base-Backbone interact. energy: -6.928 local terms energy: -717.274689 where: bonds (distance) C4'-P energy: -150.910 bonds (distance) P-C4' energy: -139.454 flat angles C4'-P-C4' energy: -151.173 flat angles P-C4'-P energy: -93.201 tors. eta vs tors. theta energy: -182.537 Dist. restrs. and SS energy: 2.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -2082.946883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.946883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.626819 (E_RNA) where: Base-Base interactions energy: -1444.294 where: short stacking energy: -589.505 Base-Backbone interact. energy: 11.408 local terms energy: -654.741483 where: bonds (distance) C4'-P energy: -139.167 bonds (distance) P-C4' energy: -122.563 flat angles C4'-P-C4' energy: -142.384 flat angles P-C4'-P energy: -75.696 tors. eta vs tors. theta energy: -174.931 Dist. restrs. and SS energy: 4.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -2003.805887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.805887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.164337 (E_RNA) where: Base-Base interactions energy: -1404.702 where: short stacking energy: -596.324 Base-Backbone interact. energy: -0.571 local terms energy: -602.891088 where: bonds (distance) C4'-P energy: -110.668 bonds (distance) P-C4' energy: -113.637 flat angles C4'-P-C4' energy: -122.998 flat angles P-C4'-P energy: -93.066 tors. eta vs tors. theta energy: -162.522 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: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1992.672815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.672815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.923909 (E_RNA) where: Base-Base interactions energy: -1355.813 where: short stacking energy: -561.044 Base-Backbone interact. energy: -3.249 local terms energy: -636.861786 where: bonds (distance) C4'-P energy: -130.410 bonds (distance) P-C4' energy: -125.550 flat angles C4'-P-C4' energy: -132.434 flat angles P-C4'-P energy: -93.951 tors. eta vs tors. theta energy: -154.518 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: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1896.580796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.580796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.849426 (E_RNA) where: Base-Base interactions energy: -1368.012 where: short stacking energy: -550.981 Base-Backbone interact. energy: 0.651 local terms energy: -534.488132 where: bonds (distance) C4'-P energy: -104.519 bonds (distance) P-C4' energy: -93.360 flat angles C4'-P-C4' energy: -135.395 flat angles P-C4'-P energy: -62.486 tors. eta vs tors. theta energy: -138.729 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2699.175758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.175758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.768297 (E_RNA) where: Base-Base interactions energy: -1905.210 where: short stacking energy: -775.472 Base-Backbone interact. energy: -8.244 local terms energy: -793.313946 where: bonds (distance) C4'-P energy: -133.824 bonds (distance) P-C4' energy: -141.402 flat angles C4'-P-C4' energy: -175.668 flat angles P-C4'-P energy: -119.850 tors. eta vs tors. theta energy: -222.570 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: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2648.744664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.744664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.892342 (E_RNA) where: Base-Base interactions energy: -1863.852 where: short stacking energy: -771.709 Base-Backbone interact. energy: -4.069 local terms energy: -781.971043 where: bonds (distance) C4'-P energy: -133.166 bonds (distance) P-C4' energy: -144.444 flat angles C4'-P-C4' energy: -175.576 flat angles P-C4'-P energy: -101.701 tors. eta vs tors. theta energy: -227.084 Dist. restrs. and SS energy: 1.148 (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: 265 Temperature: 1.000000 Total energy: -2457.796629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.796629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.601075 (E_RNA) where: Base-Base interactions energy: -1716.486 where: short stacking energy: -736.519 Base-Backbone interact. energy: -5.074 local terms energy: -738.041203 where: bonds (distance) C4'-P energy: -130.813 bonds (distance) P-C4' energy: -140.584 flat angles C4'-P-C4' energy: -159.790 flat angles P-C4'-P energy: -101.702 tors. eta vs tors. theta energy: -205.152 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -2374.231099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.231099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.431159 (E_RNA) where: Base-Base interactions energy: -1624.382 where: short stacking energy: -704.376 Base-Backbone interact. energy: 0.579 local terms energy: -752.628378 where: bonds (distance) C4'-P energy: -128.069 bonds (distance) P-C4' energy: -148.124 flat angles C4'-P-C4' energy: -172.188 flat angles P-C4'-P energy: -112.717 tors. eta vs tors. theta energy: -191.530 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -2309.448893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.448893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.983232 (E_RNA) where: Base-Base interactions energy: -1592.495 where: short stacking energy: -660.965 Base-Backbone interact. energy: 0.461 local terms energy: -720.949587 where: bonds (distance) C4'-P energy: -145.913 bonds (distance) P-C4' energy: -131.127 flat angles C4'-P-C4' energy: -160.081 flat angles P-C4'-P energy: -99.586 tors. eta vs tors. theta energy: -184.242 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -2201.662378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.662378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2204.180201 (E_RNA) where: Base-Base interactions energy: -1509.860 where: short stacking energy: -657.649 Base-Backbone interact. energy: -4.938 local terms energy: -689.383069 where: bonds (distance) C4'-P energy: -137.834 bonds (distance) P-C4' energy: -111.357 flat angles C4'-P-C4' energy: -145.014 flat angles P-C4'-P energy: -107.708 tors. eta vs tors. theta energy: -187.470 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: 7, replica: 2 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -2082.577748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.577748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.695927 (E_RNA) where: Base-Base interactions energy: -1441.960 where: short stacking energy: -603.267 Base-Backbone interact. energy: -3.141 local terms energy: -639.594590 where: bonds (distance) C4'-P energy: -111.802 bonds (distance) P-C4' energy: -133.098 flat angles C4'-P-C4' energy: -146.263 flat angles P-C4'-P energy: -85.660 tors. eta vs tors. theta energy: -162.773 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: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -2050.803186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.803186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.981842 (E_RNA) where: Base-Base interactions energy: -1448.052 where: short stacking energy: -614.678 Base-Backbone interact. energy: 1.808 local terms energy: -609.737953 where: bonds (distance) C4'-P energy: -115.730 bonds (distance) P-C4' energy: -124.930 flat angles C4'-P-C4' energy: -139.071 flat angles P-C4'-P energy: -79.997 tors. eta vs tors. theta energy: -150.009 Dist. restrs. and SS energy: 5.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1988.496861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.496861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.442302 (E_RNA) where: Base-Base interactions energy: -1402.373 where: short stacking energy: -555.573 Base-Backbone interact. energy: 9.277 local terms energy: -597.346347 where: bonds (distance) C4'-P energy: -103.647 bonds (distance) P-C4' energy: -124.626 flat angles C4'-P-C4' energy: -143.401 flat angles P-C4'-P energy: -86.887 tors. eta vs tors. theta energy: -138.785 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1859.980645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.980645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.491299 (E_RNA) where: Base-Base interactions energy: -1280.395 where: short stacking energy: -524.812 Base-Backbone interact. energy: 0.839 local terms energy: -584.936089 where: bonds (distance) C4'-P energy: -111.291 bonds (distance) P-C4' energy: -127.730 flat angles C4'-P-C4' energy: -135.263 flat angles P-C4'-P energy: -83.581 tors. eta vs tors. theta energy: -127.071 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: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2713.504262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.504262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2715.702061 (E_RNA) where: Base-Base interactions energy: -1892.237 where: short stacking energy: -769.116 Base-Backbone interact. energy: -4.315 local terms energy: -819.150059 where: bonds (distance) C4'-P energy: -157.893 bonds (distance) P-C4' energy: -161.417 flat angles C4'-P-C4' energy: -165.260 flat angles P-C4'-P energy: -106.239 tors. eta vs tors. theta energy: -228.341 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2635.249361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.249361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.832598 (E_RNA) where: Base-Base interactions energy: -1817.926 where: short stacking energy: -755.804 Base-Backbone interact. energy: -7.516 local terms energy: -811.390797 where: bonds (distance) C4'-P energy: -149.751 bonds (distance) P-C4' energy: -157.325 flat angles C4'-P-C4' energy: -170.544 flat angles P-C4'-P energy: -103.173 tors. eta vs tors. theta energy: -230.598 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2478.176209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.176209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.756986 (E_RNA) where: Base-Base interactions energy: -1696.197 where: short stacking energy: -728.392 Base-Backbone interact. energy: 1.921 local terms energy: -786.481108 where: bonds (distance) C4'-P energy: -157.050 bonds (distance) P-C4' energy: -132.576 flat angles C4'-P-C4' energy: -171.433 flat angles P-C4'-P energy: -106.530 tors. eta vs tors. theta energy: -218.892 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -2344.992221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.992221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.693125 (E_RNA) where: Base-Base interactions energy: -1642.673 where: short stacking energy: -685.096 Base-Backbone interact. energy: -4.710 local terms energy: -699.310384 where: bonds (distance) C4'-P energy: -135.376 bonds (distance) P-C4' energy: -131.831 flat angles C4'-P-C4' energy: -155.484 flat angles P-C4'-P energy: -101.161 tors. eta vs tors. theta energy: -175.457 Dist. restrs. and SS energy: 1.701 (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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -2344.562737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.562737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2347.594661 (E_RNA) where: Base-Base interactions energy: -1643.278 where: short stacking energy: -715.374 Base-Backbone interact. energy: -2.897 local terms energy: -701.419739 where: bonds (distance) C4'-P energy: -124.341 bonds (distance) P-C4' energy: -144.669 flat angles C4'-P-C4' energy: -141.844 flat angles P-C4'-P energy: -95.045 tors. eta vs tors. theta energy: -195.520 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: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -2160.810187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.810187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.935226 (E_RNA) where: Base-Base interactions energy: -1463.051 where: short stacking energy: -601.872 Base-Backbone interact. energy: 2.897 local terms energy: -702.780700 where: bonds (distance) C4'-P energy: -144.684 bonds (distance) P-C4' energy: -149.327 flat angles C4'-P-C4' energy: -144.168 flat angles P-C4'-P energy: -87.215 tors. eta vs tors. theta energy: -177.387 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -2129.593666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.593666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.235907 (E_RNA) where: Base-Base interactions energy: -1479.093 where: short stacking energy: -593.873 Base-Backbone interact. energy: -2.066 local terms energy: -652.077514 where: bonds (distance) C4'-P energy: -129.865 bonds (distance) P-C4' energy: -135.927 flat angles C4'-P-C4' energy: -142.891 flat angles P-C4'-P energy: -87.561 tors. eta vs tors. theta energy: -155.833 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -2038.726732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.726732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.210410 (E_RNA) where: Base-Base interactions energy: -1433.829 where: short stacking energy: -581.829 Base-Backbone interact. energy: -4.257 local terms energy: -604.124832 where: bonds (distance) C4'-P energy: -124.984 bonds (distance) P-C4' energy: -120.327 flat angles C4'-P-C4' energy: -139.301 flat angles P-C4'-P energy: -78.736 tors. eta vs tors. theta energy: -140.776 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: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1974.990759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.990759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.479082 (E_RNA) where: Base-Base interactions energy: -1396.894 where: short stacking energy: -545.277 Base-Backbone interact. energy: 5.347 local terms energy: -585.931769 where: bonds (distance) C4'-P energy: -125.082 bonds (distance) P-C4' energy: -107.634 flat angles C4'-P-C4' energy: -118.533 flat angles P-C4'-P energy: -93.890 tors. eta vs tors. theta energy: -140.793 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1865.577658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.577658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.051043 (E_RNA) where: Base-Base interactions energy: -1288.017 where: short stacking energy: -532.692 Base-Backbone interact. energy: 1.860 local terms energy: -588.893632 where: bonds (distance) C4'-P energy: -111.967 bonds (distance) P-C4' energy: -129.726 flat angles C4'-P-C4' energy: -137.514 flat angles P-C4'-P energy: -77.132 tors. eta vs tors. theta energy: -132.555 Dist. restrs. and SS energy: 9.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2729.726653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.726653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.654108 (E_RNA) where: Base-Base interactions energy: -1924.129 where: short stacking energy: -807.416 Base-Backbone interact. energy: 5.680 local terms energy: -814.205120 where: bonds (distance) C4'-P energy: -137.841 bonds (distance) P-C4' energy: -140.211 flat angles C4'-P-C4' energy: -182.520 flat angles P-C4'-P energy: -130.710 tors. eta vs tors. theta energy: -222.922 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: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2684.824617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.824617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.217826 (E_RNA) where: Base-Base interactions energy: -1876.092 where: short stacking energy: -792.142 Base-Backbone interact. energy: -7.930 local terms energy: -803.195784 where: bonds (distance) C4'-P energy: -140.048 bonds (distance) P-C4' energy: -149.951 flat angles C4'-P-C4' energy: -165.760 flat angles P-C4'-P energy: -108.296 tors. eta vs tors. theta energy: -239.141 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2477.524316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.524316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.561688 (E_RNA) where: Base-Base interactions energy: -1703.676 where: short stacking energy: -711.389 Base-Backbone interact. energy: -4.735 local terms energy: -770.149910 where: bonds (distance) C4'-P energy: -137.709 bonds (distance) P-C4' energy: -137.865 flat angles C4'-P-C4' energy: -173.045 flat angles P-C4'-P energy: -119.680 tors. eta vs tors. theta energy: -201.850 Dist. restrs. and SS energy: 1.037 (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: 4 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -2387.385054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2387.385054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2389.678654 (E_RNA) where: Base-Base interactions energy: -1649.929 where: short stacking energy: -703.903 Base-Backbone interact. energy: -4.619 local terms energy: -735.131205 where: bonds (distance) C4'-P energy: -126.977 bonds (distance) P-C4' energy: -150.667 flat angles C4'-P-C4' energy: -159.820 flat angles P-C4'-P energy: -96.247 tors. eta vs tors. theta energy: -201.420 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: 5, replica: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -2316.645355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.645355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.957152 (E_RNA) where: Base-Base interactions energy: -1602.465 where: short stacking energy: -676.398 Base-Backbone interact. energy: -2.082 local terms energy: -715.410308 where: bonds (distance) C4'-P energy: -137.292 bonds (distance) P-C4' energy: -129.546 flat angles C4'-P-C4' energy: -154.434 flat angles P-C4'-P energy: -96.207 tors. eta vs tors. theta energy: -197.931 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -2176.877297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.877297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.054161 (E_RNA) where: Base-Base interactions energy: -1492.906 where: short stacking energy: -619.046 Base-Backbone interact. energy: -1.290 local terms energy: -687.858785 where: bonds (distance) C4'-P energy: -143.719 bonds (distance) P-C4' energy: -118.326 flat angles C4'-P-C4' energy: -160.184 flat angles P-C4'-P energy: -99.502 tors. eta vs tors. theta energy: -166.128 Dist. restrs. and SS energy: 5.177 (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: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -2140.427464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.427464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.783365 (E_RNA) where: Base-Base interactions energy: -1510.188 where: short stacking energy: -609.222 Base-Backbone interact. energy: -3.058 local terms energy: -629.537184 where: bonds (distance) C4'-P energy: -99.978 bonds (distance) P-C4' energy: -115.163 flat angles C4'-P-C4' energy: -150.863 flat angles P-C4'-P energy: -105.119 tors. eta vs tors. theta energy: -158.413 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: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -2106.646759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.646759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.641565 (E_RNA) where: Base-Base interactions energy: -1468.106 where: short stacking energy: -597.468 Base-Backbone interact. energy: -2.271 local terms energy: -638.264555 where: bonds (distance) C4'-P energy: -125.829 bonds (distance) P-C4' energy: -126.115 flat angles C4'-P-C4' energy: -145.024 flat angles P-C4'-P energy: -80.050 tors. eta vs tors. theta energy: -161.247 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1999.387844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.387844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.989235 (E_RNA) where: Base-Base interactions energy: -1421.386 where: short stacking energy: -566.581 Base-Backbone interact. energy: 0.385 local terms energy: -580.988173 where: bonds (distance) C4'-P energy: -118.646 bonds (distance) P-C4' energy: -101.959 flat angles C4'-P-C4' energy: -143.557 flat angles P-C4'-P energy: -66.827 tors. eta vs tors. theta energy: -149.999 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: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1908.483707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.483707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.771058 (E_RNA) where: Base-Base interactions energy: -1346.895 where: short stacking energy: -552.200 Base-Backbone interact. energy: -1.611 local terms energy: -572.264667 where: bonds (distance) C4'-P energy: -110.280 bonds (distance) P-C4' energy: -132.586 flat angles C4'-P-C4' energy: -118.911 flat angles P-C4'-P energy: -80.309 tors. eta vs tors. theta energy: -130.179 Dist. restrs. and SS energy: 12.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2740.060308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2740.060308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.591468 (E_RNA) where: Base-Base interactions energy: -1920.879 where: short stacking energy: -791.911 Base-Backbone interact. energy: -7.189 local terms energy: -814.522993 where: bonds (distance) C4'-P energy: -162.400 bonds (distance) P-C4' energy: -143.288 flat angles C4'-P-C4' energy: -168.684 flat angles P-C4'-P energy: -117.942 tors. eta vs tors. theta energy: -222.209 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2630.537678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.537678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2631.848273 (E_RNA) where: Base-Base interactions energy: -1852.239 where: short stacking energy: -786.856 Base-Backbone interact. energy: 1.277 local terms energy: -780.886224 where: bonds (distance) C4'-P energy: -131.255 bonds (distance) P-C4' energy: -133.113 flat angles C4'-P-C4' energy: -167.459 flat angles P-C4'-P energy: -115.092 tors. eta vs tors. theta energy: -233.967 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2430.932540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.932540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.469441 (E_RNA) where: Base-Base interactions energy: -1672.415 where: short stacking energy: -688.209 Base-Backbone interact. energy: -1.644 local terms energy: -758.410307 where: bonds (distance) C4'-P energy: -134.149 bonds (distance) P-C4' energy: -146.875 flat angles C4'-P-C4' energy: -162.911 flat angles P-C4'-P energy: -106.186 tors. eta vs tors. theta energy: -208.290 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: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -2433.415483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.415483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.348710 (E_RNA) where: Base-Base interactions energy: -1698.839 where: short stacking energy: -762.495 Base-Backbone interact. energy: -2.919 local terms energy: -734.589933 where: bonds (distance) C4'-P energy: -126.647 bonds (distance) P-C4' energy: -113.882 flat angles C4'-P-C4' energy: -161.077 flat angles P-C4'-P energy: -113.387 tors. eta vs tors. theta energy: -219.596 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -2326.359926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.359926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2329.050907 (E_RNA) where: Base-Base interactions energy: -1597.707 where: short stacking energy: -673.259 Base-Backbone interact. energy: -1.564 local terms energy: -729.780002 where: bonds (distance) C4'-P energy: -124.752 bonds (distance) P-C4' energy: -140.896 flat angles C4'-P-C4' energy: -166.288 flat angles P-C4'-P energy: -106.554 tors. eta vs tors. theta energy: -191.291 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -2189.882152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.882152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.740782 (E_RNA) where: Base-Base interactions energy: -1507.020 where: short stacking energy: -626.586 Base-Backbone interact. energy: 2.802 local terms energy: -688.523554 where: bonds (distance) C4'-P energy: -126.432 bonds (distance) P-C4' energy: -127.615 flat angles C4'-P-C4' energy: -159.837 flat angles P-C4'-P energy: -91.525 tors. eta vs tors. theta energy: -183.114 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -2134.174290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.174290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.950430 (E_RNA) where: Base-Base interactions energy: -1478.638 where: short stacking energy: -594.413 Base-Backbone interact. energy: -3.593 local terms energy: -653.719734 where: bonds (distance) C4'-P energy: -142.930 bonds (distance) P-C4' energy: -124.775 flat angles C4'-P-C4' energy: -143.086 flat angles P-C4'-P energy: -74.352 tors. eta vs tors. theta energy: -168.576 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -2074.106642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.106642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.268628 (E_RNA) where: Base-Base interactions energy: -1428.440 where: short stacking energy: -612.634 Base-Backbone interact. energy: -2.239 local terms energy: -646.589638 where: bonds (distance) C4'-P energy: -116.916 bonds (distance) P-C4' energy: -122.825 flat angles C4'-P-C4' energy: -154.110 flat angles P-C4'-P energy: -91.661 tors. eta vs tors. theta energy: -161.079 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: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -2003.388252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.388252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.502358 (E_RNA) where: Base-Base interactions energy: -1373.856 where: short stacking energy: -554.530 Base-Backbone interact. energy: -3.845 local terms energy: -629.801817 where: bonds (distance) C4'-P energy: -127.021 bonds (distance) P-C4' energy: -119.625 flat angles C4'-P-C4' energy: -147.045 flat angles P-C4'-P energy: -73.010 tors. eta vs tors. theta energy: -163.100 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: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1866.764265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.764265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.830203 (E_RNA) where: Base-Base interactions energy: -1347.831 where: short stacking energy: -523.963 Base-Backbone interact. energy: 0.774 local terms energy: -523.772631 where: bonds (distance) C4'-P energy: -99.530 bonds (distance) P-C4' energy: -117.878 flat angles C4'-P-C4' energy: -121.385 flat angles P-C4'-P energy: -57.230 tors. eta vs tors. theta energy: -127.750 Dist. restrs. and SS energy: 4.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2731.075296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.075296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.700654 (E_RNA) where: Base-Base interactions energy: -1906.900 where: short stacking energy: -791.218 Base-Backbone interact. energy: -7.808 local terms energy: -819.993172 where: bonds (distance) C4'-P energy: -147.744 bonds (distance) P-C4' energy: -150.930 flat angles C4'-P-C4' energy: -187.355 flat angles P-C4'-P energy: -114.260 tors. eta vs tors. theta energy: -219.704 Dist. restrs. and SS energy: 3.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2691.513036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.513036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.546982 (E_RNA) where: Base-Base interactions energy: -1861.778 where: short stacking energy: -784.279 Base-Backbone interact. energy: -4.145 local terms energy: -826.623992 where: bonds (distance) C4'-P energy: -156.111 bonds (distance) P-C4' energy: -142.146 flat angles C4'-P-C4' energy: -167.937 flat angles P-C4'-P energy: -126.761 tors. eta vs tors. theta energy: -233.668 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -2467.192135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.192135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.963732 (E_RNA) where: Base-Base interactions energy: -1727.038 where: short stacking energy: -741.420 Base-Backbone interact. energy: -5.062 local terms energy: -736.864083 where: bonds (distance) C4'-P energy: -133.425 bonds (distance) P-C4' energy: -123.504 flat angles C4'-P-C4' energy: -165.556 flat angles P-C4'-P energy: -106.645 tors. eta vs tors. theta energy: -207.735 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: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -2490.168026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.168026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.008430 (E_RNA) where: Base-Base interactions energy: -1719.424 where: short stacking energy: -722.833 Base-Backbone interact. energy: -0.364 local terms energy: -773.221344 where: bonds (distance) C4'-P energy: -126.012 bonds (distance) P-C4' energy: -155.350 flat angles C4'-P-C4' energy: -175.291 flat angles P-C4'-P energy: -104.292 tors. eta vs tors. theta energy: -212.276 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: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -2337.358074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.358074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.409485 (E_RNA) where: Base-Base interactions energy: -1629.380 where: short stacking energy: -655.849 Base-Backbone interact. energy: 1.599 local terms energy: -714.628654 where: bonds (distance) C4'-P energy: -142.213 bonds (distance) P-C4' energy: -132.378 flat angles C4'-P-C4' energy: -155.288 flat angles P-C4'-P energy: -106.222 tors. eta vs tors. theta energy: -178.528 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: 6, replica: 2 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -2169.063054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.063054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.590160 (E_RNA) where: Base-Base interactions energy: -1533.604 where: short stacking energy: -630.062 Base-Backbone interact. energy: -3.966 local terms energy: -634.020289 where: bonds (distance) C4'-P energy: -107.418 bonds (distance) P-C4' energy: -124.493 flat angles C4'-P-C4' energy: -147.473 flat angles P-C4'-P energy: -82.674 tors. eta vs tors. theta energy: -171.963 Dist. restrs. and SS energy: 2.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -2063.007528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.007528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.232537 (E_RNA) where: Base-Base interactions energy: -1417.137 where: short stacking energy: -586.572 Base-Backbone interact. energy: 0.092 local terms energy: -648.186818 where: bonds (distance) C4'-P energy: -126.049 bonds (distance) P-C4' energy: -124.303 flat angles C4'-P-C4' energy: -153.713 flat angles P-C4'-P energy: -89.106 tors. eta vs tors. theta energy: -155.017 Dist. restrs. and SS energy: 2.225 (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: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -2068.043901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.043901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.130777 (E_RNA) where: Base-Base interactions energy: -1456.669 where: short stacking energy: -617.310 Base-Backbone interact. energy: 2.626 local terms energy: -616.087559 where: bonds (distance) C4'-P energy: -108.218 bonds (distance) P-C4' energy: -112.226 flat angles C4'-P-C4' energy: -155.670 flat angles P-C4'-P energy: -75.677 tors. eta vs tors. theta energy: -164.296 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -2031.490053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.490053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.701790 (E_RNA) where: Base-Base interactions energy: -1441.053 where: short stacking energy: -599.188 Base-Backbone interact. energy: -0.369 local terms energy: -594.280717 where: bonds (distance) C4'-P energy: -116.637 bonds (distance) P-C4' energy: -115.988 flat angles C4'-P-C4' energy: -140.170 flat angles P-C4'-P energy: -71.924 tors. eta vs tors. theta energy: -149.562 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1955.531528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.531528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.428522 (E_RNA) where: Base-Base interactions energy: -1367.077 where: short stacking energy: -579.378 Base-Backbone interact. energy: -0.324 local terms energy: -591.026950 where: bonds (distance) C4'-P energy: -108.616 bonds (distance) P-C4' energy: -114.378 flat angles C4'-P-C4' energy: -138.850 flat angles P-C4'-P energy: -64.853 tors. eta vs tors. theta energy: -164.330 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: 1, replica: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -2751.797870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.797870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.678835 (E_RNA) where: Base-Base interactions energy: -1942.282 where: short stacking energy: -799.154 Base-Backbone interact. energy: -6.264 local terms energy: -805.132636 where: bonds (distance) C4'-P energy: -151.479 bonds (distance) P-C4' energy: -146.806 flat angles C4'-P-C4' energy: -179.364 flat angles P-C4'-P energy: -103.975 tors. eta vs tors. theta energy: -223.508 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: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2663.877224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.877224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.642978 (E_RNA) where: Base-Base interactions energy: -1878.328 where: short stacking energy: -777.284 Base-Backbone interact. energy: -6.022 local terms energy: -782.293053 where: bonds (distance) C4'-P energy: -141.526 bonds (distance) P-C4' energy: -138.060 flat angles C4'-P-C4' energy: -161.745 flat angles P-C4'-P energy: -102.340 tors. eta vs tors. theta energy: -238.621 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: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -2462.360721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.360721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.780797 (E_RNA) where: Base-Base interactions energy: -1695.654 where: short stacking energy: -702.879 Base-Backbone interact. energy: 0.361 local terms energy: -768.487543 where: bonds (distance) C4'-P energy: -145.079 bonds (distance) P-C4' energy: -136.450 flat angles C4'-P-C4' energy: -165.725 flat angles P-C4'-P energy: -111.232 tors. eta vs tors. theta energy: -210.002 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -2423.736478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.822001 (E_RNA) where: Base-Base interactions energy: -1709.871 where: short stacking energy: -706.645 Base-Backbone interact. energy: -2.518 local terms energy: -714.432622 where: bonds (distance) C4'-P energy: -136.592 bonds (distance) P-C4' energy: -133.292 flat angles C4'-P-C4' energy: -145.642 flat angles P-C4'-P energy: -103.858 tors. eta vs tors. theta energy: -195.049 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -2276.192234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.192234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2278.557928 (E_RNA) where: Base-Base interactions energy: -1599.149 where: short stacking energy: -657.692 Base-Backbone interact. energy: -2.741 local terms energy: -676.668195 where: bonds (distance) C4'-P energy: -116.578 bonds (distance) P-C4' energy: -133.380 flat angles C4'-P-C4' energy: -140.396 flat angles P-C4'-P energy: -101.042 tors. eta vs tors. theta energy: -185.273 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: 6, replica: 2 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -2227.238896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.238896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.976312 (E_RNA) where: Base-Base interactions energy: -1534.939 where: short stacking energy: -669.286 Base-Backbone interact. energy: -3.876 local terms energy: -691.160835 where: bonds (distance) C4'-P energy: -122.642 bonds (distance) P-C4' energy: -122.810 flat angles C4'-P-C4' energy: -149.497 flat angles P-C4'-P energy: -100.334 tors. eta vs tors. theta energy: -195.879 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: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -2108.633965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.633965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.330762 (E_RNA) where: Base-Base interactions energy: -1463.796 where: short stacking energy: -597.646 Base-Backbone interact. energy: -0.025 local terms energy: -647.510251 where: bonds (distance) C4'-P energy: -119.735 bonds (distance) P-C4' energy: -130.098 flat angles C4'-P-C4' energy: -137.137 flat angles P-C4'-P energy: -98.753 tors. eta vs tors. theta energy: -161.787 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -2068.172085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.172085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.574200 (E_RNA) where: Base-Base interactions energy: -1454.760 where: short stacking energy: -608.143 Base-Backbone interact. energy: 0.259 local terms energy: -617.072954 where: bonds (distance) C4'-P energy: -117.248 bonds (distance) P-C4' energy: -116.780 flat angles C4'-P-C4' energy: -140.192 flat angles P-C4'-P energy: -82.070 tors. eta vs tors. theta energy: -160.783 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1982.453706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.453706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.089887 (E_RNA) where: Base-Base interactions energy: -1393.897 where: short stacking energy: -543.457 Base-Backbone interact. energy: 1.127 local terms energy: -593.320064 where: bonds (distance) C4'-P energy: -112.512 bonds (distance) P-C4' energy: -112.641 flat angles C4'-P-C4' energy: -135.625 flat angles P-C4'-P energy: -91.945 tors. eta vs tors. theta energy: -140.597 Dist. restrs. and SS energy: 3.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1904.852165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.852165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.315269 (E_RNA) where: Base-Base interactions energy: -1354.062 where: short stacking energy: -570.109 Base-Backbone interact. energy: 3.842 local terms energy: -559.095335 where: bonds (distance) C4'-P energy: -92.163 bonds (distance) P-C4' energy: -123.649 flat angles C4'-P-C4' energy: -122.370 flat angles P-C4'-P energy: -72.906 tors. eta vs tors. theta energy: -148.009 Dist. restrs. and SS energy: 4.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2739.228602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.228602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2742.927155 (E_RNA) where: Base-Base interactions energy: -1926.774 where: short stacking energy: -783.126 Base-Backbone interact. energy: -1.041 local terms energy: -815.111572 where: bonds (distance) C4'-P energy: -148.858 bonds (distance) P-C4' energy: -150.629 flat angles C4'-P-C4' energy: -171.119 flat angles P-C4'-P energy: -125.267 tors. eta vs tors. theta energy: -219.238 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: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2667.761517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2667.761517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.599782 (E_RNA) where: Base-Base interactions energy: -1857.832 where: short stacking energy: -772.507 Base-Backbone interact. energy: -5.586 local terms energy: -808.182159 where: bonds (distance) C4'-P energy: -146.454 bonds (distance) P-C4' energy: -149.082 flat angles C4'-P-C4' energy: -175.593 flat angles P-C4'-P energy: -113.437 tors. eta vs tors. theta energy: -223.617 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: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -2483.633219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.633219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.792439 (E_RNA) where: Base-Base interactions energy: -1710.168 where: short stacking energy: -701.450 Base-Backbone interact. energy: -3.420 local terms energy: -772.204197 where: bonds (distance) C4'-P energy: -156.193 bonds (distance) P-C4' energy: -140.198 flat angles C4'-P-C4' energy: -153.342 flat angles P-C4'-P energy: -113.941 tors. eta vs tors. theta energy: -208.530 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: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -2450.645504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.645504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.725515 (E_RNA) where: Base-Base interactions energy: -1690.458 where: short stacking energy: -717.467 Base-Backbone interact. energy: -0.167 local terms energy: -762.100156 where: bonds (distance) C4'-P energy: -140.829 bonds (distance) P-C4' energy: -128.827 flat angles C4'-P-C4' energy: -169.433 flat angles P-C4'-P energy: -107.858 tors. eta vs tors. theta energy: -215.153 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -2290.154273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2290.154273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.357642 (E_RNA) where: Base-Base interactions energy: -1613.439 where: short stacking energy: -673.527 Base-Backbone interact. energy: -1.364 local terms energy: -679.555028 where: bonds (distance) C4'-P energy: -117.432 bonds (distance) P-C4' energy: -118.949 flat angles C4'-P-C4' energy: -163.635 flat angles P-C4'-P energy: -91.998 tors. eta vs tors. theta energy: -187.541 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -2187.352561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.352561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.403469 (E_RNA) where: Base-Base interactions energy: -1520.146 where: short stacking energy: -653.895 Base-Backbone interact. energy: -1.121 local terms energy: -668.136604 where: bonds (distance) C4'-P energy: -114.172 bonds (distance) P-C4' energy: -142.607 flat angles C4'-P-C4' energy: -155.435 flat angles P-C4'-P energy: -77.358 tors. eta vs tors. theta energy: -178.564 Dist. restrs. and SS energy: 2.051 (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: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -2172.956077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.956077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.525846 (E_RNA) where: Base-Base interactions energy: -1517.011 where: short stacking energy: -628.777 Base-Backbone interact. energy: -3.543 local terms energy: -654.972000 where: bonds (distance) C4'-P energy: -118.957 bonds (distance) P-C4' energy: -109.596 flat angles C4'-P-C4' energy: -165.793 flat angles P-C4'-P energy: -85.851 tors. eta vs tors. theta energy: -174.774 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: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -2087.366705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.366705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.190233 (E_RNA) where: Base-Base interactions energy: -1457.417 where: short stacking energy: -595.657 Base-Backbone interact. energy: -0.449 local terms energy: -633.324235 where: bonds (distance) C4'-P energy: -113.041 bonds (distance) P-C4' energy: -122.293 flat angles C4'-P-C4' energy: -156.742 flat angles P-C4'-P energy: -93.089 tors. eta vs tors. theta energy: -148.159 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1969.271974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.271974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.761920 (E_RNA) where: Base-Base interactions energy: -1395.144 where: short stacking energy: -553.631 Base-Backbone interact. energy: -5.667 local terms energy: -573.950424 where: bonds (distance) C4'-P energy: -96.812 bonds (distance) P-C4' energy: -127.378 flat angles C4'-P-C4' energy: -124.768 flat angles P-C4'-P energy: -78.089 tors. eta vs tors. theta energy: -146.903 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1957.774429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.774429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.509642 (E_RNA) where: Base-Base interactions energy: -1347.760 where: short stacking energy: -564.957 Base-Backbone interact. energy: -2.845 local terms energy: -610.904213 where: bonds (distance) C4'-P energy: -112.257 bonds (distance) P-C4' energy: -115.176 flat angles C4'-P-C4' energy: -145.848 flat angles P-C4'-P energy: -86.073 tors. eta vs tors. theta energy: -151.550 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: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2751.853183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.853183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.648698 (E_RNA) where: Base-Base interactions energy: -1937.429 where: short stacking energy: -799.879 Base-Backbone interact. energy: -7.756 local terms energy: -808.463352 where: bonds (distance) C4'-P energy: -145.926 bonds (distance) P-C4' energy: -155.358 flat angles C4'-P-C4' energy: -176.785 flat angles P-C4'-P energy: -114.363 tors. eta vs tors. theta energy: -216.032 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2637.136187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.136187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.223028 (E_RNA) where: Base-Base interactions energy: -1830.307 where: short stacking energy: -764.495 Base-Backbone interact. energy: -2.008 local terms energy: -805.907757 where: bonds (distance) C4'-P energy: -141.441 bonds (distance) P-C4' energy: -151.061 flat angles C4'-P-C4' energy: -171.981 flat angles P-C4'-P energy: -118.569 tors. eta vs tors. theta energy: -222.855 Dist. restrs. and SS energy: 1.087 (S_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: 272 Temperature: 1.000000 Total energy: -2457.410982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.410982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.928696 (E_RNA) where: Base-Base interactions energy: -1681.756 where: short stacking energy: -706.377 Base-Backbone interact. energy: -0.194 local terms energy: -777.977845 where: bonds (distance) C4'-P energy: -126.824 bonds (distance) P-C4' energy: -154.674 flat angles C4'-P-C4' energy: -168.454 flat angles P-C4'-P energy: -117.912 tors. eta vs tors. theta energy: -210.114 Dist. restrs. and SS energy: 2.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -2455.571451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.571451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.550142 (E_RNA) where: Base-Base interactions energy: -1697.711 where: short stacking energy: -711.567 Base-Backbone interact. energy: -2.095 local terms energy: -757.744057 where: bonds (distance) C4'-P energy: -151.086 bonds (distance) P-C4' energy: -140.665 flat angles C4'-P-C4' energy: -167.006 flat angles P-C4'-P energy: -99.514 tors. eta vs tors. theta energy: -199.474 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: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -2285.309143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.309143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2289.349180 (E_RNA) where: Base-Base interactions energy: -1589.032 where: short stacking energy: -653.550 Base-Backbone interact. energy: -3.675 local terms energy: -696.642620 where: bonds (distance) C4'-P energy: -131.931 bonds (distance) P-C4' energy: -139.476 flat angles C4'-P-C4' energy: -158.407 flat angles P-C4'-P energy: -88.873 tors. eta vs tors. theta energy: -177.956 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: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -2212.815104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2212.815104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.779312 (E_RNA) where: Base-Base interactions energy: -1521.284 where: short stacking energy: -650.501 Base-Backbone interact. energy: 2.767 local terms energy: -697.262590 where: bonds (distance) C4'-P energy: -113.376 bonds (distance) P-C4' energy: -144.690 flat angles C4'-P-C4' energy: -154.440 flat angles P-C4'-P energy: -109.491 tors. eta vs tors. theta energy: -175.266 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: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -2126.349946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.349946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.849730 (E_RNA) where: Base-Base interactions energy: -1486.073 where: short stacking energy: -616.425 Base-Backbone interact. energy: -0.371 local terms energy: -642.405726 where: bonds (distance) C4'-P energy: -107.902 bonds (distance) P-C4' energy: -114.134 flat angles C4'-P-C4' energy: -146.179 flat angles P-C4'-P energy: -102.684 tors. eta vs tors. theta energy: -171.507 Dist. restrs. and SS energy: 2.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -2077.206663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.206663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.660630 (E_RNA) where: Base-Base interactions energy: -1453.806 where: short stacking energy: -576.676 Base-Backbone interact. energy: 0.017 local terms energy: -626.871141 where: bonds (distance) C4'-P energy: -115.646 bonds (distance) P-C4' energy: -123.896 flat angles C4'-P-C4' energy: -146.129 flat angles P-C4'-P energy: -92.468 tors. eta vs tors. theta energy: -148.732 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1998.571252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.571252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.861102 (E_RNA) where: Base-Base interactions energy: -1359.715 where: short stacking energy: -550.260 Base-Backbone interact. energy: 4.199 local terms energy: -645.345889 where: bonds (distance) C4'-P energy: -114.490 bonds (distance) P-C4' energy: -133.713 flat angles C4'-P-C4' energy: -156.867 flat angles P-C4'-P energy: -92.430 tors. eta vs tors. theta energy: -147.846 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1912.639654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.639654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.411193 (E_RNA) where: Base-Base interactions energy: -1351.248 where: short stacking energy: -547.856 Base-Backbone interact. energy: 3.522 local terms energy: -568.684494 where: bonds (distance) C4'-P energy: -110.154 bonds (distance) P-C4' energy: -120.497 flat angles C4'-P-C4' energy: -132.116 flat angles P-C4'-P energy: -73.412 tors. eta vs tors. theta energy: -132.506 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2731.922070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.922070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.140316 (E_RNA) where: Base-Base interactions energy: -1919.371 where: short stacking energy: -771.999 Base-Backbone interact. energy: -4.608 local terms energy: -810.162063 where: bonds (distance) C4'-P energy: -135.745 bonds (distance) P-C4' energy: -168.370 flat angles C4'-P-C4' energy: -167.725 flat angles P-C4'-P energy: -111.872 tors. eta vs tors. theta energy: -226.450 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -2637.419710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2637.419710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.412016 (E_RNA) where: Base-Base interactions energy: -1828.131 where: short stacking energy: -745.281 Base-Backbone interact. energy: -7.397 local terms energy: -802.883945 where: bonds (distance) C4'-P energy: -137.531 bonds (distance) P-C4' energy: -157.336 flat angles C4'-P-C4' energy: -174.989 flat angles P-C4'-P energy: -116.592 tors. eta vs tors. theta energy: -216.437 Dist. restrs. and SS energy: 0.992 (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: 273 Temperature: 1.000000 Total energy: -2496.513629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.513629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2498.066350 (E_RNA) where: Base-Base interactions energy: -1699.422 where: short stacking energy: -743.133 Base-Backbone interact. energy: 1.252 local terms energy: -799.895673 where: bonds (distance) C4'-P energy: -144.184 bonds (distance) P-C4' energy: -142.695 flat angles C4'-P-C4' energy: -173.468 flat angles P-C4'-P energy: -113.548 tors. eta vs tors. theta energy: -226.000 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -2431.206168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.206168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.973464 (E_RNA) where: Base-Base interactions energy: -1652.615 where: short stacking energy: -729.302 Base-Backbone interact. energy: -4.782 local terms energy: -775.576168 where: bonds (distance) C4'-P energy: -155.397 bonds (distance) P-C4' energy: -131.916 flat angles C4'-P-C4' energy: -160.846 flat angles P-C4'-P energy: -111.960 tors. eta vs tors. theta energy: -215.457 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: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -2355.763769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.763769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.580883 (E_RNA) where: Base-Base interactions energy: -1654.162 where: short stacking energy: -693.334 Base-Backbone interact. energy: -0.418 local terms energy: -704.000611 where: bonds (distance) C4'-P energy: -136.015 bonds (distance) P-C4' energy: -128.346 flat angles C4'-P-C4' energy: -145.790 flat angles P-C4'-P energy: -90.856 tors. eta vs tors. theta energy: -202.993 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -2134.314789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.314789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.549588 (E_RNA) where: Base-Base interactions energy: -1470.723 where: short stacking energy: -601.799 Base-Backbone interact. energy: -1.401 local terms energy: -665.425372 where: bonds (distance) C4'-P energy: -132.914 bonds (distance) P-C4' energy: -129.203 flat angles C4'-P-C4' energy: -148.189 flat angles P-C4'-P energy: -88.192 tors. eta vs tors. theta energy: -166.926 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -2093.104725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.104725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.294176 (E_RNA) where: Base-Base interactions energy: -1462.021 where: short stacking energy: -591.901 Base-Backbone interact. energy: -3.900 local terms energy: -632.373453 where: bonds (distance) C4'-P energy: -130.919 bonds (distance) P-C4' energy: -127.422 flat angles C4'-P-C4' energy: -144.077 flat angles P-C4'-P energy: -71.638 tors. eta vs tors. theta energy: -158.318 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: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -2095.740914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.740914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.436817 (E_RNA) where: Base-Base interactions energy: -1463.222 where: short stacking energy: -602.646 Base-Backbone interact. energy: -3.517 local terms energy: -633.698166 where: bonds (distance) C4'-P energy: -119.772 bonds (distance) P-C4' energy: -109.466 flat angles C4'-P-C4' energy: -137.371 flat angles P-C4'-P energy: -92.101 tors. eta vs tors. theta energy: -174.987 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1991.341402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.341402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.234776 (E_RNA) where: Base-Base interactions energy: -1404.913 where: short stacking energy: -572.616 Base-Backbone interact. energy: 0.327 local terms energy: -590.648478 where: bonds (distance) C4'-P energy: -112.665 bonds (distance) P-C4' energy: -117.272 flat angles C4'-P-C4' energy: -135.025 flat angles P-C4'-P energy: -79.900 tors. eta vs tors. theta energy: -145.787 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: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1931.156668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.156668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.173022 (E_RNA) where: Base-Base interactions energy: -1373.560 where: short stacking energy: -544.406 Base-Backbone interact. energy: 0.923 local terms energy: -561.535651 where: bonds (distance) C4'-P energy: -100.541 bonds (distance) P-C4' energy: -110.101 flat angles C4'-P-C4' energy: -128.568 flat angles P-C4'-P energy: -70.074 tors. eta vs tors. theta energy: -152.252 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: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2734.213738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2734.213738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.282535 (E_RNA) where: Base-Base interactions energy: -1915.722 where: short stacking energy: -784.418 Base-Backbone interact. energy: -3.407 local terms energy: -817.152985 where: bonds (distance) C4'-P energy: -149.125 bonds (distance) P-C4' energy: -163.702 flat angles C4'-P-C4' energy: -167.145 flat angles P-C4'-P energy: -112.631 tors. eta vs tors. theta energy: -224.550 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2613.233963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.233963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.917795 (E_RNA) where: Base-Base interactions energy: -1812.354 where: short stacking energy: -776.893 Base-Backbone interact. energy: -3.561 local terms energy: -799.002961 where: bonds (distance) C4'-P energy: -138.810 bonds (distance) P-C4' energy: -146.846 flat angles C4'-P-C4' energy: -177.168 flat angles P-C4'-P energy: -118.683 tors. eta vs tors. theta energy: -217.495 Dist. restrs. and SS energy: 1.684 (S_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: 274 Temperature: 1.000000 Total energy: -2498.576850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.576850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.506184 (E_RNA) where: Base-Base interactions energy: -1722.425 where: short stacking energy: -725.362 Base-Backbone interact. energy: -10.025 local terms energy: -768.055854 where: bonds (distance) C4'-P energy: -125.641 bonds (distance) P-C4' energy: -138.601 flat angles C4'-P-C4' energy: -159.699 flat angles P-C4'-P energy: -113.487 tors. eta vs tors. theta energy: -230.627 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -2433.645811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.645811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.548916 (E_RNA) where: Base-Base interactions energy: -1672.696 where: short stacking energy: -686.482 Base-Backbone interact. energy: 1.738 local terms energy: -764.590999 where: bonds (distance) C4'-P energy: -136.439 bonds (distance) P-C4' energy: -132.631 flat angles C4'-P-C4' energy: -160.719 flat angles P-C4'-P energy: -122.876 tors. eta vs tors. theta energy: -211.925 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -2273.948200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.948200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.890914 (E_RNA) where: Base-Base interactions energy: -1599.839 where: short stacking energy: -656.210 Base-Backbone interact. energy: 5.535 local terms energy: -682.586827 where: bonds (distance) C4'-P energy: -137.186 bonds (distance) P-C4' energy: -130.632 flat angles C4'-P-C4' energy: -134.894 flat angles P-C4'-P energy: -95.165 tors. eta vs tors. theta energy: -184.709 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: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -2180.190772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.190772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.799386 (E_RNA) where: Base-Base interactions energy: -1530.072 where: short stacking energy: -622.871 Base-Backbone interact. energy: -0.255 local terms energy: -651.472482 where: bonds (distance) C4'-P energy: -110.316 bonds (distance) P-C4' energy: -130.579 flat angles C4'-P-C4' energy: -154.824 flat angles P-C4'-P energy: -94.012 tors. eta vs tors. theta energy: -161.742 Dist. restrs. and SS energy: 1.609 (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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -2120.735893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.735893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.042111 (E_RNA) where: Base-Base interactions energy: -1466.642 where: short stacking energy: -613.490 Base-Backbone interact. energy: -2.273 local terms energy: -654.126290 where: bonds (distance) C4'-P energy: -143.353 bonds (distance) P-C4' energy: -117.662 flat angles C4'-P-C4' energy: -139.982 flat angles P-C4'-P energy: -79.717 tors. eta vs tors. theta energy: -173.412 Dist. restrs. and SS energy: 2.306 (S_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: 274 Temperature: 1.250000 Total energy: -2062.948302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.948302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.470797 (E_RNA) where: Base-Base interactions energy: -1434.590 where: short stacking energy: -584.150 Base-Backbone interact. energy: 1.522 local terms energy: -632.403267 where: bonds (distance) C4'-P energy: -113.945 bonds (distance) P-C4' energy: -121.318 flat angles C4'-P-C4' energy: -144.867 flat angles P-C4'-P energy: -88.379 tors. eta vs tors. theta energy: -163.894 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1980.624668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.624668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.572912 (E_RNA) where: Base-Base interactions energy: -1395.104 where: short stacking energy: -542.222 Base-Backbone interact. energy: -0.782 local terms energy: -587.686908 where: bonds (distance) C4'-P energy: -94.900 bonds (distance) P-C4' energy: -105.361 flat angles C4'-P-C4' energy: -143.988 flat angles P-C4'-P energy: -83.183 tors. eta vs tors. theta energy: -160.254 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1965.855076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.855076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.521854 (E_RNA) where: Base-Base interactions energy: -1383.115 where: short stacking energy: -570.982 Base-Backbone interact. energy: -2.697 local terms energy: -583.710248 where: bonds (distance) C4'-P energy: -118.022 bonds (distance) P-C4' energy: -122.667 flat angles C4'-P-C4' energy: -127.635 flat angles P-C4'-P energy: -74.919 tors. eta vs tors. theta energy: -140.467 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2696.118381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.118381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.005112 (E_RNA) where: Base-Base interactions energy: -1892.207 where: short stacking energy: -785.432 Base-Backbone interact. energy: -7.580 local terms energy: -800.217758 where: bonds (distance) C4'-P energy: -145.640 bonds (distance) P-C4' energy: -153.111 flat angles C4'-P-C4' energy: -156.685 flat angles P-C4'-P energy: -125.505 tors. eta vs tors. theta energy: -219.277 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: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2622.924735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.924735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.281057 (E_RNA) where: Base-Base interactions energy: -1831.186 where: short stacking energy: -765.485 Base-Backbone interact. energy: -1.163 local terms energy: -792.932247 where: bonds (distance) C4'-P energy: -144.302 bonds (distance) P-C4' energy: -148.388 flat angles C4'-P-C4' energy: -163.500 flat angles P-C4'-P energy: -114.189 tors. eta vs tors. theta energy: -222.553 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: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2543.890687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.890687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.580753 (E_RNA) where: Base-Base interactions energy: -1780.436 where: short stacking energy: -764.380 Base-Backbone interact. energy: 1.224 local terms energy: -766.369026 where: bonds (distance) C4'-P energy: -133.687 bonds (distance) P-C4' energy: -136.387 flat angles C4'-P-C4' energy: -164.638 flat angles P-C4'-P energy: -119.852 tors. eta vs tors. theta energy: -211.804 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -2454.861009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.861009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.821462 (E_RNA) where: Base-Base interactions energy: -1706.091 where: short stacking energy: -682.464 Base-Backbone interact. energy: -0.773 local terms energy: -750.958375 where: bonds (distance) C4'-P energy: -130.883 bonds (distance) P-C4' energy: -140.125 flat angles C4'-P-C4' energy: -159.642 flat angles P-C4'-P energy: -109.024 tors. eta vs tors. theta energy: -211.285 Dist. restrs. and SS energy: 2.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -2258.963151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.963151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.697180 (E_RNA) where: Base-Base interactions energy: -1591.182 where: short stacking energy: -664.912 Base-Backbone interact. energy: -0.314 local terms energy: -669.200637 where: bonds (distance) C4'-P energy: -128.767 bonds (distance) P-C4' energy: -124.924 flat angles C4'-P-C4' energy: -143.883 flat angles P-C4'-P energy: -105.038 tors. eta vs tors. theta energy: -166.589 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -2233.518359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.518359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.340867 (E_RNA) where: Base-Base interactions energy: -1524.602 where: short stacking energy: -661.125 Base-Backbone interact. energy: -3.074 local terms energy: -707.664809 where: bonds (distance) C4'-P energy: -117.537 bonds (distance) P-C4' energy: -140.696 flat angles C4'-P-C4' energy: -153.358 flat angles P-C4'-P energy: -94.328 tors. eta vs tors. theta energy: -201.745 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -2101.467448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.467448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.888819 (E_RNA) where: Base-Base interactions energy: -1466.330 where: short stacking energy: -590.713 Base-Backbone interact. energy: -2.108 local terms energy: -635.450542 where: bonds (distance) C4'-P energy: -118.365 bonds (distance) P-C4' energy: -129.194 flat angles C4'-P-C4' energy: -137.934 flat angles P-C4'-P energy: -82.176 tors. eta vs tors. theta energy: -167.782 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: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -2073.753962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.753962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.453220 (E_RNA) where: Base-Base interactions energy: -1437.166 where: short stacking energy: -597.837 Base-Backbone interact. energy: -2.130 local terms energy: -638.156304 where: bonds (distance) C4'-P energy: -103.038 bonds (distance) P-C4' energy: -123.748 flat angles C4'-P-C4' energy: -143.361 flat angles P-C4'-P energy: -97.173 tors. eta vs tors. theta energy: -170.836 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1971.390140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.390140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.102453 (E_RNA) where: Base-Base interactions energy: -1380.710 where: short stacking energy: -547.088 Base-Backbone interact. energy: 0.829 local terms energy: -595.220968 where: bonds (distance) C4'-P energy: -124.732 bonds (distance) P-C4' energy: -115.861 flat angles C4'-P-C4' energy: -115.096 flat angles P-C4'-P energy: -100.082 tors. eta vs tors. theta energy: -139.450 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1910.670446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.670446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.240699 (E_RNA) where: Base-Base interactions energy: -1364.584 where: short stacking energy: -560.677 Base-Backbone interact. energy: -1.016 local terms energy: -548.640719 where: bonds (distance) C4'-P energy: -85.237 bonds (distance) P-C4' energy: -108.393 flat angles C4'-P-C4' energy: -134.820 flat angles P-C4'-P energy: -77.445 tors. eta vs tors. theta energy: -142.744 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2718.800977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.800977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.859398 (E_RNA) where: Base-Base interactions energy: -1894.748 where: short stacking energy: -765.909 Base-Backbone interact. energy: -3.874 local terms energy: -824.238077 where: bonds (distance) C4'-P energy: -145.220 bonds (distance) P-C4' energy: -162.912 flat angles C4'-P-C4' energy: -176.767 flat angles P-C4'-P energy: -121.007 tors. eta vs tors. theta energy: -218.334 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: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2604.550738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.550738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2606.819367 (E_RNA) where: Base-Base interactions energy: -1831.647 where: short stacking energy: -770.712 Base-Backbone interact. energy: -5.806 local terms energy: -769.365772 where: bonds (distance) C4'-P energy: -144.967 bonds (distance) P-C4' energy: -142.463 flat angles C4'-P-C4' energy: -157.987 flat angles P-C4'-P energy: -98.794 tors. eta vs tors. theta energy: -225.154 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: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2507.659162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.659162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.950246 (E_RNA) where: Base-Base interactions energy: -1736.069 where: short stacking energy: -735.085 Base-Backbone interact. energy: 1.201 local terms energy: -776.082804 where: bonds (distance) C4'-P energy: -151.312 bonds (distance) P-C4' energy: -150.265 flat angles C4'-P-C4' energy: -160.149 flat angles P-C4'-P energy: -105.553 tors. eta vs tors. theta energy: -208.804 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -2440.264157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.264157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2442.188219 (E_RNA) where: Base-Base interactions energy: -1709.359 where: short stacking energy: -711.055 Base-Backbone interact. energy: -4.688 local terms energy: -728.141844 where: bonds (distance) C4'-P energy: -134.936 bonds (distance) P-C4' energy: -143.284 flat angles C4'-P-C4' energy: -163.656 flat angles P-C4'-P energy: -97.400 tors. eta vs tors. theta energy: -188.866 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -2254.120559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.120559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.782826 (E_RNA) where: Base-Base interactions energy: -1570.480 where: short stacking energy: -657.705 Base-Backbone interact. energy: -4.290 local terms energy: -681.012592 where: bonds (distance) C4'-P energy: -128.722 bonds (distance) P-C4' energy: -127.235 flat angles C4'-P-C4' energy: -144.222 flat angles P-C4'-P energy: -99.849 tors. eta vs tors. theta energy: -180.985 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -2209.393073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2209.393073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.198211 (E_RNA) where: Base-Base interactions energy: -1532.448 where: short stacking energy: -613.085 Base-Backbone interact. energy: -1.350 local terms energy: -677.400171 where: bonds (distance) C4'-P energy: -118.284 bonds (distance) P-C4' energy: -146.547 flat angles C4'-P-C4' energy: -143.713 flat angles P-C4'-P energy: -94.671 tors. eta vs tors. theta energy: -174.184 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -2115.873797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.873797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.954980 (E_RNA) where: Base-Base interactions energy: -1446.506 where: short stacking energy: -588.753 Base-Backbone interact. energy: -3.697 local terms energy: -669.751287 where: bonds (distance) C4'-P energy: -137.888 bonds (distance) P-C4' energy: -150.785 flat angles C4'-P-C4' energy: -148.513 flat angles P-C4'-P energy: -87.505 tors. eta vs tors. theta energy: -145.060 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: 8, replica: 2 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -2072.229484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.229484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.029167 (E_RNA) where: Base-Base interactions energy: -1467.055 where: short stacking energy: -602.440 Base-Backbone interact. energy: -0.218 local terms energy: -609.756036 where: bonds (distance) C4'-P energy: -108.953 bonds (distance) P-C4' energy: -112.124 flat angles C4'-P-C4' energy: -153.270 flat angles P-C4'-P energy: -80.208 tors. eta vs tors. theta energy: -155.202 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -2003.395810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.395810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.696544 (E_RNA) where: Base-Base interactions energy: -1405.758 where: short stacking energy: -580.577 Base-Backbone interact. energy: 0.941 local terms energy: -600.879376 where: bonds (distance) C4'-P energy: -101.018 bonds (distance) P-C4' energy: -128.976 flat angles C4'-P-C4' energy: -140.291 flat angles P-C4'-P energy: -74.447 tors. eta vs tors. theta energy: -156.148 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1883.474320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.474320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.582807 (E_RNA) where: Base-Base interactions energy: -1311.536 where: short stacking energy: -511.666 Base-Backbone interact. energy: -3.057 local terms energy: -573.989687 where: bonds (distance) C4'-P energy: -122.586 bonds (distance) P-C4' energy: -129.791 flat angles C4'-P-C4' energy: -115.386 flat angles P-C4'-P energy: -73.227 tors. eta vs tors. theta energy: -133.000 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2732.592111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2732.592111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2736.459013 (E_RNA) where: Base-Base interactions energy: -1938.303 where: short stacking energy: -804.227 Base-Backbone interact. energy: -9.139 local terms energy: -789.017108 where: bonds (distance) C4'-P energy: -145.634 bonds (distance) P-C4' energy: -145.580 flat angles C4'-P-C4' energy: -168.186 flat angles P-C4'-P energy: -102.532 tors. eta vs tors. theta energy: -227.085 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2636.307842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.307842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.656493 (E_RNA) where: Base-Base interactions energy: -1845.812 where: short stacking energy: -772.676 Base-Backbone interact. energy: -0.848 local terms energy: -791.996553 where: bonds (distance) C4'-P energy: -146.412 bonds (distance) P-C4' energy: -143.813 flat angles C4'-P-C4' energy: -181.032 flat angles P-C4'-P energy: -100.185 tors. eta vs tors. theta energy: -220.554 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2484.504952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.504952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.440631 (E_RNA) where: Base-Base interactions energy: -1715.505 where: short stacking energy: -701.320 Base-Backbone interact. energy: -4.456 local terms energy: -767.479533 where: bonds (distance) C4'-P energy: -144.274 bonds (distance) P-C4' energy: -145.574 flat angles C4'-P-C4' energy: -163.323 flat angles P-C4'-P energy: -105.468 tors. eta vs tors. theta energy: -208.841 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -2437.804597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.804597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.827451 (E_RNA) where: Base-Base interactions energy: -1712.254 where: short stacking energy: -713.202 Base-Backbone interact. energy: -1.628 local terms energy: -724.944512 where: bonds (distance) C4'-P energy: -134.455 bonds (distance) P-C4' energy: -136.113 flat angles C4'-P-C4' energy: -156.659 flat angles P-C4'-P energy: -101.400 tors. eta vs tors. theta energy: -196.318 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -2277.006959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.006959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.489899 (E_RNA) where: Base-Base interactions energy: -1590.172 where: short stacking energy: -666.782 Base-Backbone interact. energy: -0.982 local terms energy: -688.336190 where: bonds (distance) C4'-P energy: -130.485 bonds (distance) P-C4' energy: -116.530 flat angles C4'-P-C4' energy: -166.673 flat angles P-C4'-P energy: -103.661 tors. eta vs tors. theta energy: -170.988 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -2230.706421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.706421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.470273 (E_RNA) where: Base-Base interactions energy: -1534.024 where: short stacking energy: -644.317 Base-Backbone interact. energy: 0.073 local terms energy: -701.519017 where: bonds (distance) C4'-P energy: -132.386 bonds (distance) P-C4' energy: -132.065 flat angles C4'-P-C4' energy: -156.096 flat angles P-C4'-P energy: -91.676 tors. eta vs tors. theta energy: -189.295 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -2093.355340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.355340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.610214 (E_RNA) where: Base-Base interactions energy: -1459.311 where: short stacking energy: -599.721 Base-Backbone interact. energy: -1.886 local terms energy: -635.413550 where: bonds (distance) C4'-P energy: -137.848 bonds (distance) P-C4' energy: -125.970 flat angles C4'-P-C4' energy: -132.133 flat angles P-C4'-P energy: -86.646 tors. eta vs tors. theta energy: -152.817 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: 8, replica: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -2101.199476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.199476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.494285 (E_RNA) where: Base-Base interactions energy: -1461.300 where: short stacking energy: -597.541 Base-Backbone interact. energy: -2.949 local terms energy: -639.245065 where: bonds (distance) C4'-P energy: -104.295 bonds (distance) P-C4' energy: -121.610 flat angles C4'-P-C4' energy: -151.697 flat angles P-C4'-P energy: -95.116 tors. eta vs tors. theta energy: -166.528 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1996.708127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.708127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.829265 (E_RNA) where: Base-Base interactions energy: -1430.624 where: short stacking energy: -586.262 Base-Backbone interact. energy: -2.085 local terms energy: -568.120386 where: bonds (distance) C4'-P energy: -111.081 bonds (distance) P-C4' energy: -107.391 flat angles C4'-P-C4' energy: -130.915 flat angles P-C4'-P energy: -82.479 tors. eta vs tors. theta energy: -136.255 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1886.360253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.360253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.001579 (E_RNA) where: Base-Base interactions energy: -1288.433 where: short stacking energy: -517.798 Base-Backbone interact. energy: 5.340 local terms energy: -609.909158 where: bonds (distance) C4'-P energy: -124.703 bonds (distance) P-C4' energy: -121.338 flat angles C4'-P-C4' energy: -143.022 flat angles P-C4'-P energy: -75.894 tors. eta vs tors. theta energy: -144.953 Dist. restrs. and SS energy: 6.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2714.631777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2714.631777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2718.937402 (E_RNA) where: Base-Base interactions energy: -1915.280 where: short stacking energy: -799.252 Base-Backbone interact. energy: -6.269 local terms energy: -797.388456 where: bonds (distance) C4'-P energy: -139.233 bonds (distance) P-C4' energy: -157.002 flat angles C4'-P-C4' energy: -172.574 flat angles P-C4'-P energy: -106.231 tors. eta vs tors. theta energy: -222.349 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2642.666400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.666400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.047438 (E_RNA) where: Base-Base interactions energy: -1847.134 where: short stacking energy: -793.335 Base-Backbone interact. energy: -2.191 local terms energy: -796.722433 where: bonds (distance) C4'-P energy: -147.919 bonds (distance) P-C4' energy: -132.635 flat angles C4'-P-C4' energy: -170.825 flat angles P-C4'-P energy: -122.364 tors. eta vs tors. theta energy: -222.979 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2482.046393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.046393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.906351 (E_RNA) where: Base-Base interactions energy: -1726.065 where: short stacking energy: -722.651 Base-Backbone interact. energy: -2.373 local terms energy: -755.467987 where: bonds (distance) C4'-P energy: -137.219 bonds (distance) P-C4' energy: -141.460 flat angles C4'-P-C4' energy: -164.028 flat angles P-C4'-P energy: -102.825 tors. eta vs tors. theta energy: -209.936 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -2448.115146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.115146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.788549 (E_RNA) where: Base-Base interactions energy: -1725.459 where: short stacking energy: -734.784 Base-Backbone interact. energy: -0.812 local terms energy: -724.517767 where: bonds (distance) C4'-P energy: -142.004 bonds (distance) P-C4' energy: -120.115 flat angles C4'-P-C4' energy: -165.805 flat angles P-C4'-P energy: -99.710 tors. eta vs tors. theta energy: -196.883 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -2260.686061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.686061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.886055 (E_RNA) where: Base-Base interactions energy: -1558.797 where: short stacking energy: -678.166 Base-Backbone interact. energy: -4.400 local terms energy: -699.689648 where: bonds (distance) C4'-P energy: -133.457 bonds (distance) P-C4' energy: -132.003 flat angles C4'-P-C4' energy: -153.925 flat angles P-C4'-P energy: -100.836 tors. eta vs tors. theta energy: -179.468 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -2251.235793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.235793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.301892 (E_RNA) where: Base-Base interactions energy: -1561.722 where: short stacking energy: -666.304 Base-Backbone interact. energy: 10.225 local terms energy: -702.805426 where: bonds (distance) C4'-P energy: -126.829 bonds (distance) P-C4' energy: -130.650 flat angles C4'-P-C4' energy: -160.757 flat angles P-C4'-P energy: -101.305 tors. eta vs tors. theta energy: -183.264 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: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -2107.885704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.885704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.704986 (E_RNA) where: Base-Base interactions energy: -1462.940 where: short stacking energy: -564.833 Base-Backbone interact. energy: 0.173 local terms energy: -647.938807 where: bonds (distance) C4'-P energy: -120.497 bonds (distance) P-C4' energy: -129.869 flat angles C4'-P-C4' energy: -141.311 flat angles P-C4'-P energy: -96.549 tors. eta vs tors. theta energy: -159.712 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: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -2040.545121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.545121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.321151 (E_RNA) where: Base-Base interactions energy: -1418.845 where: short stacking energy: -571.591 Base-Backbone interact. energy: 2.043 local terms energy: -626.518909 where: bonds (distance) C4'-P energy: -132.128 bonds (distance) P-C4' energy: -117.963 flat angles C4'-P-C4' energy: -141.791 flat angles P-C4'-P energy: -86.036 tors. eta vs tors. theta energy: -148.600 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: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1948.515228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.515228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.362190 (E_RNA) where: Base-Base interactions energy: -1360.076 where: short stacking energy: -546.817 Base-Backbone interact. energy: -1.149 local terms energy: -589.137942 where: bonds (distance) C4'-P energy: -128.978 bonds (distance) P-C4' energy: -141.604 flat angles C4'-P-C4' energy: -115.502 flat angles P-C4'-P energy: -73.799 tors. eta vs tors. theta energy: -129.255 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1902.952463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.952463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.915805 (E_RNA) where: Base-Base interactions energy: -1356.841 where: short stacking energy: -560.179 Base-Backbone interact. energy: -0.675 local terms energy: -549.399638 where: bonds (distance) C4'-P energy: -95.864 bonds (distance) P-C4' energy: -120.845 flat angles C4'-P-C4' energy: -119.763 flat angles P-C4'-P energy: -75.702 tors. eta vs tors. theta energy: -137.227 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: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2735.850519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.850519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.998170 (E_RNA) where: Base-Base interactions energy: -1924.515 where: short stacking energy: -791.966 Base-Backbone interact. energy: -5.021 local terms energy: -808.461954 where: bonds (distance) C4'-P energy: -143.579 bonds (distance) P-C4' energy: -150.653 flat angles C4'-P-C4' energy: -165.771 flat angles P-C4'-P energy: -121.806 tors. eta vs tors. theta energy: -226.652 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: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2627.571531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.571531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.047697 (E_RNA) where: Base-Base interactions energy: -1811.381 where: short stacking energy: -770.593 Base-Backbone interact. energy: -2.602 local terms energy: -815.065027 where: bonds (distance) C4'-P energy: -148.976 bonds (distance) P-C4' energy: -154.590 flat angles C4'-P-C4' energy: -165.938 flat angles P-C4'-P energy: -113.396 tors. eta vs tors. theta energy: -232.166 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2482.670393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.670393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.437560 (E_RNA) where: Base-Base interactions energy: -1715.521 where: short stacking energy: -732.338 Base-Backbone interact. energy: -4.755 local terms energy: -764.161273 where: bonds (distance) C4'-P energy: -131.568 bonds (distance) P-C4' energy: -138.124 flat angles C4'-P-C4' energy: -166.303 flat angles P-C4'-P energy: -106.838 tors. eta vs tors. theta energy: -221.329 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: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -2453.599003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.599003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.575884 (E_RNA) where: Base-Base interactions energy: -1691.620 where: short stacking energy: -727.322 Base-Backbone interact. energy: -1.160 local terms energy: -763.796209 where: bonds (distance) C4'-P energy: -125.007 bonds (distance) P-C4' energy: -154.790 flat angles C4'-P-C4' energy: -155.323 flat angles P-C4'-P energy: -103.351 tors. eta vs tors. theta energy: -225.325 Dist. restrs. and SS energy: 2.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -2268.704585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.704585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.284224 (E_RNA) where: Base-Base interactions energy: -1539.392 where: short stacking energy: -651.037 Base-Backbone interact. energy: -3.238 local terms energy: -727.653920 where: bonds (distance) C4'-P energy: -134.181 bonds (distance) P-C4' energy: -146.371 flat angles C4'-P-C4' energy: -155.172 flat angles P-C4'-P energy: -116.163 tors. eta vs tors. theta energy: -175.767 Dist. restrs. and SS energy: 1.580 (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: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -2244.371145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.371145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.749413 (E_RNA) where: Base-Base interactions energy: -1541.303 where: short stacking energy: -642.002 Base-Backbone interact. energy: 1.234 local terms energy: -705.680403 where: bonds (distance) C4'-P energy: -121.368 bonds (distance) P-C4' energy: -132.117 flat angles C4'-P-C4' energy: -157.076 flat angles P-C4'-P energy: -119.019 tors. eta vs tors. theta energy: -176.099 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -2089.847631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.847631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.720424 (E_RNA) where: Base-Base interactions energy: -1459.378 where: short stacking energy: -602.772 Base-Backbone interact. energy: -1.292 local terms energy: -635.050754 where: bonds (distance) C4'-P energy: -121.970 bonds (distance) P-C4' energy: -113.659 flat angles C4'-P-C4' energy: -142.554 flat angles P-C4'-P energy: -93.643 tors. eta vs tors. theta energy: -163.225 Dist. restrs. and SS energy: 5.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -2049.018051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.018051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.256226 (E_RNA) where: Base-Base interactions energy: -1430.566 where: short stacking energy: -575.298 Base-Backbone interact. energy: 1.301 local terms energy: -624.991006 where: bonds (distance) C4'-P energy: -109.809 bonds (distance) P-C4' energy: -122.421 flat angles C4'-P-C4' energy: -138.325 flat angles P-C4'-P energy: -87.626 tors. eta vs tors. theta energy: -166.810 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: 9, replica: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1986.164717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.164717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.402543 (E_RNA) where: Base-Base interactions energy: -1375.843 where: short stacking energy: -550.653 Base-Backbone interact. energy: -3.680 local terms energy: -614.879891 where: bonds (distance) C4'-P energy: -128.240 bonds (distance) P-C4' energy: -112.111 flat angles C4'-P-C4' energy: -152.318 flat angles P-C4'-P energy: -83.491 tors. eta vs tors. theta energy: -138.719 Dist. restrs. and SS energy: 8.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1908.817472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.817472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.782089 (E_RNA) where: Base-Base interactions energy: -1344.398 where: short stacking energy: -539.942 Base-Backbone interact. energy: 1.345 local terms energy: -567.728915 where: bonds (distance) C4'-P energy: -124.648 bonds (distance) P-C4' energy: -110.998 flat angles C4'-P-C4' energy: -134.332 flat angles P-C4'-P energy: -54.708 tors. eta vs tors. theta energy: -143.043 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2710.810522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.810522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.236083 (E_RNA) where: Base-Base interactions energy: -1897.606 where: short stacking energy: -768.873 Base-Backbone interact. energy: -7.301 local terms energy: -809.329629 where: bonds (distance) C4'-P energy: -140.000 bonds (distance) P-C4' energy: -157.385 flat angles C4'-P-C4' energy: -172.380 flat angles P-C4'-P energy: -123.845 tors. eta vs tors. theta energy: -215.720 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2630.157568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.157568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.299104 (E_RNA) where: Base-Base interactions energy: -1839.098 where: short stacking energy: -756.705 Base-Backbone interact. energy: -4.607 local terms energy: -788.593728 where: bonds (distance) C4'-P energy: -135.660 bonds (distance) P-C4' energy: -146.610 flat angles C4'-P-C4' energy: -162.632 flat angles P-C4'-P energy: -111.040 tors. eta vs tors. theta energy: -232.651 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2461.662102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.662102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2464.271750 (E_RNA) where: Base-Base interactions energy: -1697.961 where: short stacking energy: -715.052 Base-Backbone interact. energy: 0.568 local terms energy: -766.878146 where: bonds (distance) C4'-P energy: -154.685 bonds (distance) P-C4' energy: -139.981 flat angles C4'-P-C4' energy: -166.754 flat angles P-C4'-P energy: -99.897 tors. eta vs tors. theta energy: -205.561 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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -2416.626046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.626046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.504093 (E_RNA) where: Base-Base interactions energy: -1664.820 where: short stacking energy: -703.258 Base-Backbone interact. energy: -6.660 local terms energy: -747.023522 where: bonds (distance) C4'-P energy: -140.549 bonds (distance) P-C4' energy: -151.627 flat angles C4'-P-C4' energy: -158.763 flat angles P-C4'-P energy: -95.710 tors. eta vs tors. theta energy: -200.374 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -2266.205660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.205660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.758224 (E_RNA) where: Base-Base interactions energy: -1578.894 where: short stacking energy: -660.556 Base-Backbone interact. energy: 1.528 local terms energy: -692.392352 where: bonds (distance) C4'-P energy: -116.794 bonds (distance) P-C4' energy: -143.764 flat angles C4'-P-C4' energy: -155.704 flat angles P-C4'-P energy: -95.153 tors. eta vs tors. theta energy: -180.978 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -2218.816656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.816656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.047953 (E_RNA) where: Base-Base interactions energy: -1529.938 where: short stacking energy: -640.892 Base-Backbone interact. energy: 0.770 local terms energy: -692.879392 where: bonds (distance) C4'-P energy: -128.131 bonds (distance) P-C4' energy: -144.340 flat angles C4'-P-C4' energy: -144.916 flat angles P-C4'-P energy: -85.536 tors. eta vs tors. theta energy: -189.957 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: 7, replica: 10 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -2102.923528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.923528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.415181 (E_RNA) where: Base-Base interactions energy: -1459.386 where: short stacking energy: -619.982 Base-Backbone interact. energy: -0.762 local terms energy: -646.267372 where: bonds (distance) C4'-P energy: -123.557 bonds (distance) P-C4' energy: -114.376 flat angles C4'-P-C4' energy: -151.691 flat angles P-C4'-P energy: -90.165 tors. eta vs tors. theta energy: -166.477 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: 8, replica: 5 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -2079.299293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.299293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.386625 (E_RNA) where: Base-Base interactions energy: -1465.100 where: short stacking energy: -608.922 Base-Backbone interact. energy: 1.491 local terms energy: -618.777609 where: bonds (distance) C4'-P energy: -119.846 bonds (distance) P-C4' energy: -120.405 flat angles C4'-P-C4' energy: -136.734 flat angles P-C4'-P energy: -96.585 tors. eta vs tors. theta energy: -145.208 Dist. restrs. and SS energy: 3.087 (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: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1963.898771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.898771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.137062 (E_RNA) where: Base-Base interactions energy: -1387.676 where: short stacking energy: -547.007 Base-Backbone interact. energy: -1.217 local terms energy: -577.244468 where: bonds (distance) C4'-P energy: -124.717 bonds (distance) P-C4' energy: -102.522 flat angles C4'-P-C4' energy: -145.076 flat angles P-C4'-P energy: -64.527 tors. eta vs tors. theta energy: -140.403 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1881.739210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.739210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.987389 (E_RNA) where: Base-Base interactions energy: -1339.738 where: short stacking energy: -547.630 Base-Backbone interact. energy: 2.091 local terms energy: -548.340663 where: bonds (distance) C4'-P energy: -96.974 bonds (distance) P-C4' energy: -110.614 flat angles C4'-P-C4' energy: -133.823 flat angles P-C4'-P energy: -60.079 tors. eta vs tors. theta energy: -146.850 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2731.025992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.025992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.102843 (E_RNA) where: Base-Base interactions energy: -1904.001 where: short stacking energy: -794.029 Base-Backbone interact. energy: -7.664 local terms energy: -821.437980 where: bonds (distance) C4'-P energy: -144.456 bonds (distance) P-C4' energy: -157.945 flat angles C4'-P-C4' energy: -174.511 flat angles P-C4'-P energy: -118.576 tors. eta vs tors. theta energy: -225.950 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2632.857778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.857778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.109222 (E_RNA) where: Base-Base interactions energy: -1860.830 where: short stacking energy: -784.968 Base-Backbone interact. energy: -7.015 local terms energy: -767.263854 where: bonds (distance) C4'-P energy: -142.320 bonds (distance) P-C4' energy: -141.069 flat angles C4'-P-C4' energy: -153.487 flat angles P-C4'-P energy: -97.275 tors. eta vs tors. theta energy: -233.113 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2499.645450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.645450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2501.940906 (E_RNA) where: Base-Base interactions energy: -1739.700 where: short stacking energy: -723.118 Base-Backbone interact. energy: 0.724 local terms energy: -762.965406 where: bonds (distance) C4'-P energy: -125.723 bonds (distance) P-C4' energy: -150.635 flat angles C4'-P-C4' energy: -179.595 flat angles P-C4'-P energy: -102.306 tors. eta vs tors. theta energy: -204.706 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -2410.377345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.377345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.739320 (E_RNA) where: Base-Base interactions energy: -1657.838 where: short stacking energy: -676.304 Base-Backbone interact. energy: -2.926 local terms energy: -750.975959 where: bonds (distance) C4'-P energy: -146.536 bonds (distance) P-C4' energy: -138.175 flat angles C4'-P-C4' energy: -161.911 flat angles P-C4'-P energy: -106.947 tors. eta vs tors. theta energy: -197.407 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -2293.352385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.352385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2295.160929 (E_RNA) where: Base-Base interactions energy: -1585.882 where: short stacking energy: -670.145 Base-Backbone interact. energy: -4.811 local terms energy: -704.467200 where: bonds (distance) C4'-P energy: -130.378 bonds (distance) P-C4' energy: -140.134 flat angles C4'-P-C4' energy: -151.868 flat angles P-C4'-P energy: -102.414 tors. eta vs tors. theta energy: -179.673 Dist. restrs. and SS energy: 1.809 (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: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -2246.871354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.871354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.655137 (E_RNA) where: Base-Base interactions energy: -1554.739 where: short stacking energy: -647.085 Base-Backbone interact. energy: -2.292 local terms energy: -693.624354 where: bonds (distance) C4'-P energy: -134.464 bonds (distance) P-C4' energy: -133.226 flat angles C4'-P-C4' energy: -155.453 flat angles P-C4'-P energy: -92.432 tors. eta vs tors. theta energy: -178.050 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: 10 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -2097.096886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.096886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.446825 (E_RNA) where: Base-Base interactions energy: -1473.632 where: short stacking energy: -621.106 Base-Backbone interact. energy: 1.412 local terms energy: -627.226964 where: bonds (distance) C4'-P energy: -112.376 bonds (distance) P-C4' energy: -118.369 flat angles C4'-P-C4' energy: -140.127 flat angles P-C4'-P energy: -90.882 tors. eta vs tors. theta energy: -165.474 Dist. restrs. and SS energy: 2.350 (S_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: 281 Temperature: 1.250000 Total energy: -2035.139290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.139290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.822780 (E_RNA) where: Base-Base interactions energy: -1445.596 where: short stacking energy: -604.577 Base-Backbone interact. energy: -0.558 local terms energy: -591.668498 where: bonds (distance) C4'-P energy: -93.518 bonds (distance) P-C4' energy: -107.699 flat angles C4'-P-C4' energy: -135.335 flat angles P-C4'-P energy: -101.093 tors. eta vs tors. theta energy: -154.024 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -2000.065650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.065650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.675084 (E_RNA) where: Base-Base interactions energy: -1405.404 where: short stacking energy: -577.590 Base-Backbone interact. energy: 6.015 local terms energy: -603.285925 where: bonds (distance) C4'-P energy: -114.524 bonds (distance) P-C4' energy: -120.162 flat angles C4'-P-C4' energy: -128.475 flat angles P-C4'-P energy: -84.933 tors. eta vs tors. theta energy: -155.191 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1902.683257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.683257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.777229 (E_RNA) where: Base-Base interactions energy: -1317.995 where: short stacking energy: -536.294 Base-Backbone interact. energy: 1.482 local terms energy: -589.264105 where: bonds (distance) C4'-P energy: -124.216 bonds (distance) P-C4' energy: -113.549 flat angles C4'-P-C4' energy: -136.990 flat angles P-C4'-P energy: -76.583 tors. eta vs tors. theta energy: -137.926 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: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2693.913874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.913874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.545775 (E_RNA) where: Base-Base interactions energy: -1891.372 where: short stacking energy: -790.736 Base-Backbone interact. energy: -2.158 local terms energy: -802.015522 where: bonds (distance) C4'-P energy: -129.043 bonds (distance) P-C4' energy: -156.306 flat angles C4'-P-C4' energy: -174.372 flat angles P-C4'-P energy: -123.393 tors. eta vs tors. theta energy: -218.901 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2658.299218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.299218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.672155 (E_RNA) where: Base-Base interactions energy: -1884.186 where: short stacking energy: -757.409 Base-Backbone interact. energy: -1.276 local terms energy: -774.210744 where: bonds (distance) C4'-P energy: -139.360 bonds (distance) P-C4' energy: -136.693 flat angles C4'-P-C4' energy: -174.251 flat angles P-C4'-P energy: -111.972 tors. eta vs tors. theta energy: -211.934 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2560.614225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.614225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.419909 (E_RNA) where: Base-Base interactions energy: -1767.940 where: short stacking energy: -727.215 Base-Backbone interact. energy: -4.730 local terms energy: -789.749906 where: bonds (distance) C4'-P energy: -152.867 bonds (distance) P-C4' energy: -149.053 flat angles C4'-P-C4' energy: -164.323 flat angles P-C4'-P energy: -104.345 tors. eta vs tors. theta energy: -219.162 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -2368.743891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.743891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2370.470337 (E_RNA) where: Base-Base interactions energy: -1666.455 where: short stacking energy: -682.165 Base-Backbone interact. energy: -2.190 local terms energy: -701.824914 where: bonds (distance) C4'-P energy: -108.848 bonds (distance) P-C4' energy: -123.242 flat angles C4'-P-C4' energy: -163.241 flat angles P-C4'-P energy: -106.499 tors. eta vs tors. theta energy: -199.995 Dist. restrs. and SS energy: 1.726 (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: 282 Temperature: 1.100000 Total energy: -2299.655162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.655162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.762187 (E_RNA) where: Base-Base interactions energy: -1584.049 where: short stacking energy: -681.391 Base-Backbone interact. energy: -1.187 local terms energy: -717.526453 where: bonds (distance) C4'-P energy: -131.626 bonds (distance) P-C4' energy: -129.565 flat angles C4'-P-C4' energy: -157.888 flat angles P-C4'-P energy: -104.674 tors. eta vs tors. theta energy: -193.774 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: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -2218.690746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.243667 (E_RNA) where: Base-Base interactions energy: -1539.098 where: short stacking energy: -626.319 Base-Backbone interact. energy: -3.647 local terms energy: -677.498813 where: bonds (distance) C4'-P energy: -125.921 bonds (distance) P-C4' energy: -130.102 flat angles C4'-P-C4' energy: -160.999 flat angles P-C4'-P energy: -90.388 tors. eta vs tors. theta energy: -170.090 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -2112.975693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.975693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.306952 (E_RNA) where: Base-Base interactions energy: -1469.488 where: short stacking energy: -592.017 Base-Backbone interact. energy: 1.244 local terms energy: -648.063050 where: bonds (distance) C4'-P energy: -116.212 bonds (distance) P-C4' energy: -137.542 flat angles C4'-P-C4' energy: -141.373 flat angles P-C4'-P energy: -90.821 tors. eta vs tors. theta energy: -162.115 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: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -2072.946714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.946714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.887591 (E_RNA) where: Base-Base interactions energy: -1424.648 where: short stacking energy: -597.244 Base-Backbone interact. energy: -2.337 local terms energy: -647.902116 where: bonds (distance) C4'-P energy: -114.795 bonds (distance) P-C4' energy: -121.514 flat angles C4'-P-C4' energy: -149.896 flat angles P-C4'-P energy: -99.118 tors. eta vs tors. theta energy: -162.578 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: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -2042.818951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.818951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.980317 (E_RNA) where: Base-Base interactions energy: -1451.973 where: short stacking energy: -552.841 Base-Backbone interact. energy: -0.589 local terms energy: -594.418197 where: bonds (distance) C4'-P energy: -120.587 bonds (distance) P-C4' energy: -120.042 flat angles C4'-P-C4' energy: -143.718 flat angles P-C4'-P energy: -73.750 tors. eta vs tors. theta energy: -136.322 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: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -1902.466571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.466571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.056117 (E_RNA) where: Base-Base interactions energy: -1349.016 where: short stacking energy: -540.100 Base-Backbone interact. energy: 0.174 local terms energy: -559.213943 where: bonds (distance) C4'-P energy: -106.262 bonds (distance) P-C4' energy: -127.327 flat angles C4'-P-C4' energy: -126.355 flat angles P-C4'-P energy: -64.160 tors. eta vs tors. theta energy: -135.110 Dist. restrs. and SS energy: 5.590 (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: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2707.729595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.729595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.074139 (E_RNA) where: Base-Base interactions energy: -1885.345 where: short stacking energy: -787.744 Base-Backbone interact. energy: 1.015 local terms energy: -825.743569 where: bonds (distance) C4'-P energy: -152.149 bonds (distance) P-C4' energy: -153.550 flat angles C4'-P-C4' energy: -180.282 flat angles P-C4'-P energy: -113.882 tors. eta vs tors. theta energy: -225.880 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2653.554091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.554091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.428390 (E_RNA) where: Base-Base interactions energy: -1860.259 where: short stacking energy: -775.957 Base-Backbone interact. energy: -4.984 local terms energy: -791.185682 where: bonds (distance) C4'-P energy: -152.808 bonds (distance) P-C4' energy: -139.832 flat angles C4'-P-C4' energy: -168.425 flat angles P-C4'-P energy: -104.217 tors. eta vs tors. theta energy: -225.904 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2526.236914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.236914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.981440 (E_RNA) where: Base-Base interactions energy: -1772.883 where: short stacking energy: -730.580 Base-Backbone interact. energy: -2.149 local terms energy: -752.948636 where: bonds (distance) C4'-P energy: -141.474 bonds (distance) P-C4' energy: -140.705 flat angles C4'-P-C4' energy: -151.779 flat angles P-C4'-P energy: -96.168 tors. eta vs tors. theta energy: -222.822 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -2396.999346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.999346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.848729 (E_RNA) where: Base-Base interactions energy: -1671.516 where: short stacking energy: -704.527 Base-Backbone interact. energy: -2.872 local terms energy: -725.461171 where: bonds (distance) C4'-P energy: -128.005 bonds (distance) P-C4' energy: -151.377 flat angles C4'-P-C4' energy: -163.686 flat angles P-C4'-P energy: -84.879 tors. eta vs tors. theta energy: -197.514 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: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -2315.217282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2315.217282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.611836 (E_RNA) where: Base-Base interactions energy: -1595.699 where: short stacking energy: -660.436 Base-Backbone interact. energy: -2.435 local terms energy: -720.477474 where: bonds (distance) C4'-P energy: -132.694 bonds (distance) P-C4' energy: -130.715 flat angles C4'-P-C4' energy: -143.769 flat angles P-C4'-P energy: -114.414 tors. eta vs tors. theta energy: -198.885 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: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -2204.976445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2204.976445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2207.815287 (E_RNA) where: Base-Base interactions energy: -1539.350 where: short stacking energy: -638.859 Base-Backbone interact. energy: 5.597 local terms energy: -674.062320 where: bonds (distance) C4'-P energy: -130.217 bonds (distance) P-C4' energy: -126.305 flat angles C4'-P-C4' energy: -155.252 flat angles P-C4'-P energy: -92.092 tors. eta vs tors. theta energy: -170.196 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -2154.527995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.527995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2157.167760 (E_RNA) where: Base-Base interactions energy: -1486.075 where: short stacking energy: -616.447 Base-Backbone interact. energy: -0.760 local terms energy: -670.333305 where: bonds (distance) C4'-P energy: -136.565 bonds (distance) P-C4' energy: -133.704 flat angles C4'-P-C4' energy: -139.229 flat angles P-C4'-P energy: -90.050 tors. eta vs tors. theta energy: -170.786 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -2057.788691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.788691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.273334 (E_RNA) where: Base-Base interactions energy: -1473.683 where: short stacking energy: -578.456 Base-Backbone interact. energy: -2.772 local terms energy: -585.818438 where: bonds (distance) C4'-P energy: -108.619 bonds (distance) P-C4' energy: -136.409 flat angles C4'-P-C4' energy: -135.246 flat angles P-C4'-P energy: -59.231 tors. eta vs tors. theta energy: -146.314 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -2000.349929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.349929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.438681 (E_RNA) where: Base-Base interactions energy: -1421.658 where: short stacking energy: -581.488 Base-Backbone interact. energy: 3.908 local terms energy: -586.688194 where: bonds (distance) C4'-P energy: -104.626 bonds (distance) P-C4' energy: -115.689 flat angles C4'-P-C4' energy: -151.928 flat angles P-C4'-P energy: -70.282 tors. eta vs tors. theta energy: -144.163 Dist. restrs. and SS energy: 4.089 (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: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1868.156402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.156402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.775030 (E_RNA) where: Base-Base interactions energy: -1297.982 where: short stacking energy: -494.369 Base-Backbone interact. energy: 3.394 local terms energy: -578.187006 where: bonds (distance) C4'-P energy: -111.438 bonds (distance) P-C4' energy: -115.298 flat angles C4'-P-C4' energy: -135.472 flat angles P-C4'-P energy: -81.172 tors. eta vs tors. theta energy: -134.807 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: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2722.979888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.979888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.514983 (E_RNA) where: Base-Base interactions energy: -1898.141 where: short stacking energy: -796.303 Base-Backbone interact. energy: -0.965 local terms energy: -825.409124 where: bonds (distance) C4'-P energy: -133.254 bonds (distance) P-C4' energy: -166.067 flat angles C4'-P-C4' energy: -174.715 flat angles P-C4'-P energy: -126.416 tors. eta vs tors. theta energy: -224.958 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -2647.561698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2647.561698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.010378 (E_RNA) where: Base-Base interactions energy: -1845.221 where: short stacking energy: -763.569 Base-Backbone interact. energy: 1.911 local terms energy: -805.700544 where: bonds (distance) C4'-P energy: -147.230 bonds (distance) P-C4' energy: -146.529 flat angles C4'-P-C4' energy: -173.222 flat angles P-C4'-P energy: -109.972 tors. eta vs tors. theta energy: -228.747 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2452.230273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.230273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.059312 (E_RNA) where: Base-Base interactions energy: -1687.387 where: short stacking energy: -719.443 Base-Backbone interact. energy: -0.933 local terms energy: -765.738535 where: bonds (distance) C4'-P energy: -136.584 bonds (distance) P-C4' energy: -144.943 flat angles C4'-P-C4' energy: -167.834 flat angles P-C4'-P energy: -99.567 tors. eta vs tors. theta energy: -216.812 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: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -2404.796010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.796010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.625183 (E_RNA) where: Base-Base interactions energy: -1660.388 where: short stacking energy: -687.387 Base-Backbone interact. energy: -3.408 local terms energy: -742.829039 where: bonds (distance) C4'-P energy: -137.871 bonds (distance) P-C4' energy: -132.388 flat angles C4'-P-C4' energy: -171.710 flat angles P-C4'-P energy: -98.633 tors. eta vs tors. theta energy: -202.227 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: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -2280.149204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.149204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2282.453999 (E_RNA) where: Base-Base interactions energy: -1583.159 where: short stacking energy: -641.685 Base-Backbone interact. energy: -2.138 local terms energy: -697.156913 where: bonds (distance) C4'-P energy: -138.780 bonds (distance) P-C4' energy: -132.227 flat angles C4'-P-C4' energy: -155.076 flat angles P-C4'-P energy: -90.284 tors. eta vs tors. theta energy: -180.790 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -2171.806788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.806788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.031196 (E_RNA) where: Base-Base interactions energy: -1516.849 where: short stacking energy: -622.938 Base-Backbone interact. energy: -3.240 local terms energy: -653.942157 where: bonds (distance) C4'-P energy: -124.196 bonds (distance) P-C4' energy: -108.044 flat angles C4'-P-C4' energy: -150.599 flat angles P-C4'-P energy: -93.991 tors. eta vs tors. theta energy: -177.111 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -2147.356892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.356892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.001568 (E_RNA) where: Base-Base interactions energy: -1500.927 where: short stacking energy: -640.132 Base-Backbone interact. energy: -2.131 local terms energy: -648.943329 where: bonds (distance) C4'-P energy: -118.633 bonds (distance) P-C4' energy: -111.926 flat angles C4'-P-C4' energy: -149.168 flat angles P-C4'-P energy: -87.274 tors. eta vs tors. theta energy: -181.943 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: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -2082.967256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.967256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.505826 (E_RNA) where: Base-Base interactions energy: -1467.520 where: short stacking energy: -618.950 Base-Backbone interact. energy: -2.357 local terms energy: -616.629043 where: bonds (distance) C4'-P energy: -120.072 bonds (distance) P-C4' energy: -103.190 flat angles C4'-P-C4' energy: -136.945 flat angles P-C4'-P energy: -92.191 tors. eta vs tors. theta energy: -164.232 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: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1948.237387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.237387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.294643 (E_RNA) where: Base-Base interactions energy: -1361.106 where: short stacking energy: -535.431 Base-Backbone interact. energy: 3.515 local terms energy: -592.703252 where: bonds (distance) C4'-P energy: -104.987 bonds (distance) P-C4' energy: -136.407 flat angles C4'-P-C4' energy: -129.381 flat angles P-C4'-P energy: -76.737 tors. eta vs tors. theta energy: -145.191 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1903.002834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.002834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.075302 (E_RNA) where: Base-Base interactions energy: -1341.352 where: short stacking energy: -536.405 Base-Backbone interact. energy: -3.084 local terms energy: -562.640136 where: bonds (distance) C4'-P energy: -108.389 bonds (distance) P-C4' energy: -110.557 flat angles C4'-P-C4' energy: -135.583 flat angles P-C4'-P energy: -73.734 tors. eta vs tors. theta energy: -134.377 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: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -2729.787641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.787641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.877600 (E_RNA) where: Base-Base interactions energy: -1918.686 where: short stacking energy: -771.792 Base-Backbone interact. energy: -3.601 local terms energy: -809.590331 where: bonds (distance) C4'-P energy: -155.095 bonds (distance) P-C4' energy: -146.246 flat angles C4'-P-C4' energy: -171.039 flat angles P-C4'-P energy: -121.075 tors. eta vs tors. theta energy: -216.135 Dist. restrs. and SS energy: 2.090 (S_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: 285 Temperature: 0.950000 Total energy: -2639.256224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.256224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.132001 (E_RNA) where: Base-Base interactions energy: -1831.489 where: short stacking energy: -753.159 Base-Backbone interact. energy: -2.930 local terms energy: -807.713497 where: bonds (distance) C4'-P energy: -143.018 bonds (distance) P-C4' energy: -152.034 flat angles C4'-P-C4' energy: -175.294 flat angles P-C4'-P energy: -106.824 tors. eta vs tors. theta energy: -230.542 Dist. restrs. and SS energy: 2.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2479.391985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.391985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.077003 (E_RNA) where: Base-Base interactions energy: -1712.093 where: short stacking energy: -757.035 Base-Backbone interact. energy: -0.900 local terms energy: -768.083970 where: bonds (distance) C4'-P energy: -140.395 bonds (distance) P-C4' energy: -142.170 flat angles C4'-P-C4' energy: -166.156 flat angles P-C4'-P energy: -109.848 tors. eta vs tors. theta energy: -209.515 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: 285 Temperature: 1.050000 Total energy: -2466.906304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.906304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.978460 (E_RNA) where: Base-Base interactions energy: -1748.039 where: short stacking energy: -717.278 Base-Backbone interact. energy: -3.097 local terms energy: -717.841871 where: bonds (distance) C4'-P energy: -149.918 bonds (distance) P-C4' energy: -130.419 flat angles C4'-P-C4' energy: -136.112 flat angles P-C4'-P energy: -96.480 tors. eta vs tors. theta energy: -204.912 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -2332.613083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.613083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.083517 (E_RNA) where: Base-Base interactions energy: -1572.434 where: short stacking energy: -662.396 Base-Backbone interact. energy: -5.044 local terms energy: -757.605314 where: bonds (distance) C4'-P energy: -144.819 bonds (distance) P-C4' energy: -141.319 flat angles C4'-P-C4' energy: -157.115 flat angles P-C4'-P energy: -106.349 tors. eta vs tors. theta energy: -208.003 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -2172.017122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.017122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.223572 (E_RNA) where: Base-Base interactions energy: -1497.247 where: short stacking energy: -626.985 Base-Backbone interact. energy: 3.734 local terms energy: -681.710687 where: bonds (distance) C4'-P energy: -122.147 bonds (distance) P-C4' energy: -140.064 flat angles C4'-P-C4' energy: -141.591 flat angles P-C4'-P energy: -103.474 tors. eta vs tors. theta energy: -174.434 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -2117.032973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.032973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.254389 (E_RNA) where: Base-Base interactions energy: -1487.286 where: short stacking energy: -612.352 Base-Backbone interact. energy: 4.298 local terms energy: -637.265748 where: bonds (distance) C4'-P energy: -112.272 bonds (distance) P-C4' energy: -137.413 flat angles C4'-P-C4' energy: -121.198 flat angles P-C4'-P energy: -107.177 tors. eta vs tors. theta energy: -159.204 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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -2050.790076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.790076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.987954 (E_RNA) where: Base-Base interactions energy: -1423.967 where: short stacking energy: -584.291 Base-Backbone interact. energy: 2.280 local terms energy: -632.301415 where: bonds (distance) C4'-P energy: -121.583 bonds (distance) P-C4' energy: -119.388 flat angles C4'-P-C4' energy: -138.985 flat angles P-C4'-P energy: -91.960 tors. eta vs tors. theta energy: -160.385 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: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -1945.275551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.275551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.185440 (E_RNA) where: Base-Base interactions energy: -1357.895 where: short stacking energy: -533.179 Base-Backbone interact. energy: 4.437 local terms energy: -595.727857 where: bonds (distance) C4'-P energy: -112.359 bonds (distance) P-C4' energy: -124.908 flat angles C4'-P-C4' energy: -136.306 flat angles P-C4'-P energy: -83.477 tors. eta vs tors. theta energy: -138.678 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1884.817850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.817850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.084667 (E_RNA) where: Base-Base interactions energy: -1328.543 where: short stacking energy: -525.755 Base-Backbone interact. energy: 4.216 local terms energy: -565.757159 where: bonds (distance) C4'-P energy: -107.528 bonds (distance) P-C4' energy: -108.690 flat angles C4'-P-C4' energy: -126.195 flat angles P-C4'-P energy: -78.432 tors. eta vs tors. theta energy: -144.913 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2742.235230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2742.235230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2744.328104 (E_RNA) where: Base-Base interactions energy: -1927.455 where: short stacking energy: -802.330 Base-Backbone interact. energy: -8.541 local terms energy: -808.332076 where: bonds (distance) C4'-P energy: -137.299 bonds (distance) P-C4' energy: -156.780 flat angles C4'-P-C4' energy: -161.910 flat angles P-C4'-P energy: -127.339 tors. eta vs tors. theta energy: -225.005 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: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2624.961575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.961575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.659463 (E_RNA) where: Base-Base interactions energy: -1818.768 where: short stacking energy: -748.012 Base-Backbone interact. energy: -7.003 local terms energy: -801.888861 where: bonds (distance) C4'-P energy: -148.353 bonds (distance) P-C4' energy: -146.318 flat angles C4'-P-C4' energy: -170.913 flat angles P-C4'-P energy: -113.090 tors. eta vs tors. theta energy: -223.215 Dist. restrs. and SS energy: 2.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2466.982114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.982114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.826614 (E_RNA) where: Base-Base interactions energy: -1720.383 where: short stacking energy: -715.383 Base-Backbone interact. energy: -6.733 local terms energy: -741.710802 where: bonds (distance) C4'-P energy: -133.664 bonds (distance) P-C4' energy: -140.440 flat angles C4'-P-C4' energy: -160.998 flat angles P-C4'-P energy: -101.797 tors. eta vs tors. theta energy: -204.811 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -2440.568634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2440.568634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.012181 (E_RNA) where: Base-Base interactions energy: -1690.770 where: short stacking energy: -676.443 Base-Backbone interact. energy: -2.702 local terms energy: -749.540487 where: bonds (distance) C4'-P energy: -140.105 bonds (distance) P-C4' energy: -140.413 flat angles C4'-P-C4' energy: -168.775 flat angles P-C4'-P energy: -99.854 tors. eta vs tors. theta energy: -200.394 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -2260.493814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.493814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.490079 (E_RNA) where: Base-Base interactions energy: -1544.650 where: short stacking energy: -653.774 Base-Backbone interact. energy: -0.351 local terms energy: -717.489133 where: bonds (distance) C4'-P energy: -146.459 bonds (distance) P-C4' energy: -142.526 flat angles C4'-P-C4' energy: -143.024 flat angles P-C4'-P energy: -82.094 tors. eta vs tors. theta energy: -203.387 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -2201.519000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2201.519000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.393874 (E_RNA) where: Base-Base interactions energy: -1524.098 where: short stacking energy: -638.471 Base-Backbone interact. energy: -2.354 local terms energy: -678.942079 where: bonds (distance) C4'-P energy: -143.814 bonds (distance) P-C4' energy: -130.448 flat angles C4'-P-C4' energy: -134.109 flat angles P-C4'-P energy: -100.506 tors. eta vs tors. theta energy: -170.066 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -2143.661030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.661030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.654856 (E_RNA) where: Base-Base interactions energy: -1480.298 where: short stacking energy: -612.152 Base-Backbone interact. energy: -3.019 local terms energy: -663.338566 where: bonds (distance) C4'-P energy: -135.318 bonds (distance) P-C4' energy: -106.095 flat angles C4'-P-C4' energy: -148.294 flat angles P-C4'-P energy: -105.061 tors. eta vs tors. theta energy: -168.570 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -2068.454109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.454109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.620902 (E_RNA) where: Base-Base interactions energy: -1439.140 where: short stacking energy: -563.385 Base-Backbone interact. energy: -5.533 local terms energy: -625.947421 where: bonds (distance) C4'-P energy: -120.230 bonds (distance) P-C4' energy: -123.615 flat angles C4'-P-C4' energy: -138.349 flat angles P-C4'-P energy: -94.053 tors. eta vs tors. theta energy: -149.700 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -2008.895175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.895175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.840527 (E_RNA) where: Base-Base interactions energy: -1396.176 where: short stacking energy: -575.327 Base-Backbone interact. energy: -2.407 local terms energy: -616.257546 where: bonds (distance) C4'-P energy: -130.169 bonds (distance) P-C4' energy: -132.662 flat angles C4'-P-C4' energy: -130.766 flat angles P-C4'-P energy: -75.899 tors. eta vs tors. theta energy: -146.762 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: 10 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1933.837846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.837846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.753886 (E_RNA) where: Base-Base interactions energy: -1358.535 where: short stacking energy: -535.242 Base-Backbone interact. energy: 0.248 local terms energy: -583.467685 where: bonds (distance) C4'-P energy: -100.490 bonds (distance) P-C4' energy: -124.172 flat angles C4'-P-C4' energy: -126.312 flat angles P-C4'-P energy: -94.250 tors. eta vs tors. theta energy: -138.245 Dist. restrs. and SS energy: 7.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2727.555121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.555121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.240597 (E_RNA) where: Base-Base interactions energy: -1917.419 where: short stacking energy: -811.045 Base-Backbone interact. energy: -1.937 local terms energy: -810.884193 where: bonds (distance) C4'-P energy: -143.357 bonds (distance) P-C4' energy: -144.466 flat angles C4'-P-C4' energy: -176.732 flat angles P-C4'-P energy: -113.533 tors. eta vs tors. theta energy: -232.796 Dist. restrs. and SS energy: 2.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2632.102589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.102589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.253802 (E_RNA) where: Base-Base interactions energy: -1837.000 where: short stacking energy: -768.307 Base-Backbone interact. energy: -4.323 local terms energy: -792.931229 where: bonds (distance) C4'-P energy: -138.165 bonds (distance) P-C4' energy: -147.484 flat angles C4'-P-C4' energy: -164.806 flat angles P-C4'-P energy: -119.943 tors. eta vs tors. theta energy: -222.533 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -2465.616844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.616844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.393897 (E_RNA) where: Base-Base interactions energy: -1712.883 where: short stacking energy: -706.473 Base-Backbone interact. energy: 1.386 local terms energy: -755.896833 where: bonds (distance) C4'-P energy: -143.065 bonds (distance) P-C4' energy: -144.713 flat angles C4'-P-C4' energy: -158.892 flat angles P-C4'-P energy: -113.440 tors. eta vs tors. theta energy: -195.787 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -2416.689096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.689096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.868038 (E_RNA) where: Base-Base interactions energy: -1727.123 where: short stacking energy: -722.100 Base-Backbone interact. energy: -2.611 local terms energy: -689.134117 where: bonds (distance) C4'-P energy: -119.044 bonds (distance) P-C4' energy: -116.471 flat angles C4'-P-C4' energy: -153.861 flat angles P-C4'-P energy: -99.740 tors. eta vs tors. theta energy: -200.018 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -2264.558314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.558314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.213418 (E_RNA) where: Base-Base interactions energy: -1551.077 where: short stacking energy: -658.037 Base-Backbone interact. energy: -4.839 local terms energy: -711.297085 where: bonds (distance) C4'-P energy: -123.509 bonds (distance) P-C4' energy: -139.894 flat angles C4'-P-C4' energy: -158.679 flat angles P-C4'-P energy: -109.230 tors. eta vs tors. theta energy: -179.987 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -2225.474353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.474353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.174805 (E_RNA) where: Base-Base interactions energy: -1555.743 where: short stacking energy: -657.411 Base-Backbone interact. energy: -2.952 local terms energy: -673.479569 where: bonds (distance) C4'-P energy: -130.703 bonds (distance) P-C4' energy: -125.765 flat angles C4'-P-C4' energy: -157.443 flat angles P-C4'-P energy: -89.367 tors. eta vs tors. theta energy: -170.202 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: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -2154.248717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.248717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2158.689159 (E_RNA) where: Base-Base interactions energy: -1476.516 where: short stacking energy: -630.205 Base-Backbone interact. energy: 0.541 local terms energy: -682.713982 where: bonds (distance) C4'-P energy: -115.107 bonds (distance) P-C4' energy: -131.762 flat angles C4'-P-C4' energy: -154.817 flat angles P-C4'-P energy: -105.645 tors. eta vs tors. theta energy: -175.384 Dist. restrs. and SS energy: 4.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -2063.925758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.925758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.463248 (E_RNA) where: Base-Base interactions energy: -1454.361 where: short stacking energy: -585.239 Base-Backbone interact. energy: -4.269 local terms energy: -606.833188 where: bonds (distance) C4'-P energy: -121.543 bonds (distance) P-C4' energy: -112.635 flat angles C4'-P-C4' energy: -140.090 flat angles P-C4'-P energy: -80.853 tors. eta vs tors. theta energy: -151.713 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: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1991.102581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.102581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.123180 (E_RNA) where: Base-Base interactions energy: -1402.338 where: short stacking energy: -572.776 Base-Backbone interact. energy: -0.546 local terms energy: -593.239591 where: bonds (distance) C4'-P energy: -105.667 bonds (distance) P-C4' energy: -132.999 flat angles C4'-P-C4' energy: -132.542 flat angles P-C4'-P energy: -67.969 tors. eta vs tors. theta energy: -154.064 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1893.639753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.639753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.612685 (E_RNA) where: Base-Base interactions energy: -1322.702 where: short stacking energy: -554.739 Base-Backbone interact. energy: 1.262 local terms energy: -578.172219 where: bonds (distance) C4'-P energy: -123.743 bonds (distance) P-C4' energy: -135.355 flat angles C4'-P-C4' energy: -106.878 flat angles P-C4'-P energy: -67.967 tors. eta vs tors. theta energy: -144.229 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: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2729.395290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.395290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2731.698726 (E_RNA) where: Base-Base interactions energy: -1914.814 where: short stacking energy: -784.629 Base-Backbone interact. energy: -3.683 local terms energy: -813.200796 where: bonds (distance) C4'-P energy: -145.089 bonds (distance) P-C4' energy: -153.329 flat angles C4'-P-C4' energy: -174.615 flat angles P-C4'-P energy: -125.889 tors. eta vs tors. theta energy: -214.278 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2608.119802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.119802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.646034 (E_RNA) where: Base-Base interactions energy: -1811.761 where: short stacking energy: -771.640 Base-Backbone interact. energy: -2.495 local terms energy: -797.389937 where: bonds (distance) C4'-P energy: -148.141 bonds (distance) P-C4' energy: -149.527 flat angles C4'-P-C4' energy: -165.625 flat angles P-C4'-P energy: -111.479 tors. eta vs tors. theta energy: -222.618 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2495.957859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.957859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.265790 (E_RNA) where: Base-Base interactions energy: -1719.359 where: short stacking energy: -741.996 Base-Backbone interact. energy: -6.970 local terms energy: -772.937027 where: bonds (distance) C4'-P energy: -135.240 bonds (distance) P-C4' energy: -158.269 flat angles C4'-P-C4' energy: -160.247 flat angles P-C4'-P energy: -103.943 tors. eta vs tors. theta energy: -215.240 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: 4, replica: 4 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -2412.945600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.945600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.369012 (E_RNA) where: Base-Base interactions energy: -1699.186 where: short stacking energy: -731.407 Base-Backbone interact. energy: -1.208 local terms energy: -714.975618 where: bonds (distance) C4'-P energy: -133.130 bonds (distance) P-C4' energy: -123.167 flat angles C4'-P-C4' energy: -153.780 flat angles P-C4'-P energy: -92.427 tors. eta vs tors. theta energy: -212.471 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -2285.862351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.862351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.579037 (E_RNA) where: Base-Base interactions energy: -1578.428 where: short stacking energy: -661.709 Base-Backbone interact. energy: -1.836 local terms energy: -708.314516 where: bonds (distance) C4'-P energy: -142.887 bonds (distance) P-C4' energy: -144.946 flat angles C4'-P-C4' energy: -156.357 flat angles P-C4'-P energy: -85.499 tors. eta vs tors. theta energy: -178.626 Dist. restrs. and SS energy: 2.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -2164.557488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.557488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.144518 (E_RNA) where: Base-Base interactions energy: -1501.058 where: short stacking energy: -609.304 Base-Backbone interact. energy: -0.408 local terms energy: -666.678937 where: bonds (distance) C4'-P energy: -131.556 bonds (distance) P-C4' energy: -125.055 flat angles C4'-P-C4' energy: -143.474 flat angles P-C4'-P energy: -95.289 tors. eta vs tors. theta energy: -171.305 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -2141.005669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.005669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.846425 (E_RNA) where: Base-Base interactions energy: -1481.561 where: short stacking energy: -597.182 Base-Backbone interact. energy: 4.917 local terms energy: -667.202183 where: bonds (distance) C4'-P energy: -124.919 bonds (distance) P-C4' energy: -135.810 flat angles C4'-P-C4' energy: -144.353 flat angles P-C4'-P energy: -89.238 tors. eta vs tors. theta energy: -172.882 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: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -2044.681565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.681565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.997250 (E_RNA) where: Base-Base interactions energy: -1464.181 where: short stacking energy: -588.310 Base-Backbone interact. energy: -4.304 local terms energy: -578.512933 where: bonds (distance) C4'-P energy: -92.087 bonds (distance) P-C4' energy: -122.403 flat angles C4'-P-C4' energy: -140.049 flat angles P-C4'-P energy: -89.106 tors. eta vs tors. theta energy: -134.867 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1940.794353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.794353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.305959 (E_RNA) where: Base-Base interactions energy: -1351.328 where: short stacking energy: -563.251 Base-Backbone interact. energy: 1.727 local terms energy: -601.704703 where: bonds (distance) C4'-P energy: -116.993 bonds (distance) P-C4' energy: -111.496 flat angles C4'-P-C4' energy: -131.683 flat angles P-C4'-P energy: -95.175 tors. eta vs tors. theta energy: -146.358 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: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1948.224802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.224802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.351886 (E_RNA) where: Base-Base interactions energy: -1363.794 where: short stacking energy: -564.158 Base-Backbone interact. energy: -1.945 local terms energy: -587.612891 where: bonds (distance) C4'-P energy: -99.182 bonds (distance) P-C4' energy: -122.163 flat angles C4'-P-C4' energy: -127.355 flat angles P-C4'-P energy: -83.886 tors. eta vs tors. theta energy: -155.027 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: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2720.856434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.856434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.958865 (E_RNA) where: Base-Base interactions energy: -1896.567 where: short stacking energy: -779.745 Base-Backbone interact. energy: -0.480 local terms energy: -825.911705 where: bonds (distance) C4'-P energy: -152.605 bonds (distance) P-C4' energy: -166.111 flat angles C4'-P-C4' energy: -175.576 flat angles P-C4'-P energy: -101.844 tors. eta vs tors. theta energy: -229.775 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2625.759974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.759974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.721627 (E_RNA) where: Base-Base interactions energy: -1806.433 where: short stacking energy: -782.203 Base-Backbone interact. energy: -3.434 local terms energy: -818.854276 where: bonds (distance) C4'-P energy: -156.193 bonds (distance) P-C4' energy: -146.845 flat angles C4'-P-C4' energy: -168.648 flat angles P-C4'-P energy: -112.158 tors. eta vs tors. theta energy: -235.010 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2486.536188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2486.536188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.691271 (E_RNA) where: Base-Base interactions energy: -1713.696 where: short stacking energy: -748.353 Base-Backbone interact. energy: -5.570 local terms energy: -769.424735 where: bonds (distance) C4'-P energy: -136.953 bonds (distance) P-C4' energy: -147.887 flat angles C4'-P-C4' energy: -154.381 flat angles P-C4'-P energy: -118.115 tors. eta vs tors. theta energy: -212.088 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -2409.148609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.148609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.358784 (E_RNA) where: Base-Base interactions energy: -1671.809 where: short stacking energy: -722.586 Base-Backbone interact. energy: 3.281 local terms energy: -742.831480 where: bonds (distance) C4'-P energy: -122.813 bonds (distance) P-C4' energy: -133.468 flat angles C4'-P-C4' energy: -169.315 flat angles P-C4'-P energy: -103.836 tors. eta vs tors. theta energy: -213.400 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: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -2289.420985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.420985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.686940 (E_RNA) where: Base-Base interactions energy: -1582.634 where: short stacking energy: -657.985 Base-Backbone interact. energy: -2.399 local terms energy: -706.653412 where: bonds (distance) C4'-P energy: -117.847 bonds (distance) P-C4' energy: -129.064 flat angles C4'-P-C4' energy: -160.563 flat angles P-C4'-P energy: -103.016 tors. eta vs tors. theta energy: -196.163 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: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -2187.368504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.368504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.890957 (E_RNA) where: Base-Base interactions energy: -1483.161 where: short stacking energy: -629.481 Base-Backbone interact. energy: -3.375 local terms energy: -703.354243 where: bonds (distance) C4'-P energy: -125.264 bonds (distance) P-C4' energy: -140.601 flat angles C4'-P-C4' energy: -162.517 flat angles P-C4'-P energy: -100.457 tors. eta vs tors. theta energy: -174.516 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: 7, replica: 2 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -2160.314017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.314017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.324184 (E_RNA) where: Base-Base interactions energy: -1502.418 where: short stacking energy: -618.925 Base-Backbone interact. energy: -3.650 local terms energy: -657.255966 where: bonds (distance) C4'-P energy: -119.922 bonds (distance) P-C4' energy: -140.597 flat angles C4'-P-C4' energy: -121.240 flat angles P-C4'-P energy: -98.045 tors. eta vs tors. theta energy: -177.451 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -2068.283998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.283998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.998938 (E_RNA) where: Base-Base interactions energy: -1442.249 where: short stacking energy: -563.092 Base-Backbone interact. energy: 1.980 local terms energy: -635.729326 where: bonds (distance) C4'-P energy: -123.398 bonds (distance) P-C4' energy: -134.816 flat angles C4'-P-C4' energy: -130.550 flat angles P-C4'-P energy: -93.915 tors. eta vs tors. theta energy: -153.051 Dist. restrs. and SS energy: 7.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1937.444019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.444019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.198282 (E_RNA) where: Base-Base interactions energy: -1371.107 where: short stacking energy: -528.631 Base-Backbone interact. energy: -2.108 local terms energy: -573.983313 where: bonds (distance) C4'-P energy: -121.273 bonds (distance) P-C4' energy: -129.357 flat angles C4'-P-C4' energy: -125.911 flat angles P-C4'-P energy: -85.186 tors. eta vs tors. theta energy: -112.256 Dist. restrs. and SS energy: 9.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1940.597541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.597541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.964000 (E_RNA) where: Base-Base interactions energy: -1390.678 where: short stacking energy: -544.134 Base-Backbone interact. energy: -4.330 local terms energy: -548.956250 where: bonds (distance) C4'-P energy: -99.636 bonds (distance) P-C4' energy: -122.667 flat angles C4'-P-C4' energy: -107.246 flat angles P-C4'-P energy: -75.217 tors. eta vs tors. theta energy: -144.191 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2722.601292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.601292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.539015 (E_RNA) where: Base-Base interactions energy: -1908.547 where: short stacking energy: -776.463 Base-Backbone interact. energy: -6.488 local terms energy: -809.504490 where: bonds (distance) C4'-P energy: -147.297 bonds (distance) P-C4' energy: -147.338 flat angles C4'-P-C4' energy: -176.942 flat angles P-C4'-P energy: -121.964 tors. eta vs tors. theta energy: -215.963 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: 3 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2648.397464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.397464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.140282 (E_RNA) where: Base-Base interactions energy: -1851.867 where: short stacking energy: -787.162 Base-Backbone interact. energy: -3.746 local terms energy: -794.527229 where: bonds (distance) C4'-P energy: -135.533 bonds (distance) P-C4' energy: -141.505 flat angles C4'-P-C4' energy: -169.816 flat angles P-C4'-P energy: -108.337 tors. eta vs tors. theta energy: -239.336 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2520.573891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.573891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.255881 (E_RNA) where: Base-Base interactions energy: -1775.169 where: short stacking energy: -754.951 Base-Backbone interact. energy: -3.291 local terms energy: -743.796167 where: bonds (distance) C4'-P energy: -133.372 bonds (distance) P-C4' energy: -132.859 flat angles C4'-P-C4' energy: -148.775 flat angles P-C4'-P energy: -112.927 tors. eta vs tors. theta energy: -215.863 Dist. restrs. and SS energy: 1.682 (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: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -2423.177646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.177646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.635850 (E_RNA) where: Base-Base interactions energy: -1686.461 where: short stacking energy: -716.602 Base-Backbone interact. energy: -2.373 local terms energy: -735.802101 where: bonds (distance) C4'-P energy: -126.009 bonds (distance) P-C4' energy: -127.193 flat angles C4'-P-C4' energy: -162.686 flat angles P-C4'-P energy: -104.219 tors. eta vs tors. theta energy: -215.695 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -2302.643876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.643876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.358223 (E_RNA) where: Base-Base interactions energy: -1592.318 where: short stacking energy: -655.886 Base-Backbone interact. energy: -3.110 local terms energy: -709.930523 where: bonds (distance) C4'-P energy: -135.708 bonds (distance) P-C4' energy: -149.641 flat angles C4'-P-C4' energy: -150.564 flat angles P-C4'-P energy: -91.180 tors. eta vs tors. theta energy: -182.838 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -2258.629128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.629128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.955543 (E_RNA) where: Base-Base interactions energy: -1574.208 where: short stacking energy: -620.486 Base-Backbone interact. energy: -3.979 local terms energy: -684.767976 where: bonds (distance) C4'-P energy: -128.257 bonds (distance) P-C4' energy: -138.438 flat angles C4'-P-C4' energy: -140.137 flat angles P-C4'-P energy: -93.522 tors. eta vs tors. theta energy: -184.414 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: 7, replica: 2 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -2133.828353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.828353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.203430 (E_RNA) where: Base-Base interactions energy: -1472.918 where: short stacking energy: -601.620 Base-Backbone interact. energy: -0.859 local terms energy: -662.426387 where: bonds (distance) C4'-P energy: -131.342 bonds (distance) P-C4' energy: -123.599 flat angles C4'-P-C4' energy: -136.814 flat angles P-C4'-P energy: -88.345 tors. eta vs tors. theta energy: -182.326 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -2018.575599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.575599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.608455 (E_RNA) where: Base-Base interactions energy: -1409.316 where: short stacking energy: -562.678 Base-Backbone interact. energy: 1.758 local terms energy: -613.050874 where: bonds (distance) C4'-P energy: -122.387 bonds (distance) P-C4' energy: -130.325 flat angles C4'-P-C4' energy: -133.605 flat angles P-C4'-P energy: -85.196 tors. eta vs tors. theta energy: -141.537 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: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1935.318468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.318468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.070677 (E_RNA) where: Base-Base interactions energy: -1355.596 where: short stacking energy: -561.925 Base-Backbone interact. energy: -0.779 local terms energy: -580.695394 where: bonds (distance) C4'-P energy: -100.519 bonds (distance) P-C4' energy: -121.708 flat angles C4'-P-C4' energy: -123.353 flat angles P-C4'-P energy: -91.171 tors. eta vs tors. theta energy: -143.944 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1946.891339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.891339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.765139 (E_RNA) where: Base-Base interactions energy: -1356.597 where: short stacking energy: -551.700 Base-Backbone interact. energy: -2.051 local terms energy: -593.116352 where: bonds (distance) C4'-P energy: -107.434 bonds (distance) P-C4' energy: -114.376 flat angles C4'-P-C4' energy: -136.483 flat angles P-C4'-P energy: -78.263 tors. eta vs tors. theta energy: -156.560 Dist. restrs. and SS energy: 4.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2712.864340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.864340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.735783 (E_RNA) where: Base-Base interactions energy: -1878.751 where: short stacking energy: -759.959 Base-Backbone interact. energy: -5.635 local terms energy: -830.349265 where: bonds (distance) C4'-P energy: -148.172 bonds (distance) P-C4' energy: -158.511 flat angles C4'-P-C4' energy: -177.453 flat angles P-C4'-P energy: -125.439 tors. eta vs tors. theta energy: -220.774 Dist. restrs. and SS energy: 1.871 (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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2614.401698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.401698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.855724 (E_RNA) where: Base-Base interactions energy: -1806.838 where: short stacking energy: -777.051 Base-Backbone interact. energy: -1.108 local terms energy: -808.910496 where: bonds (distance) C4'-P energy: -156.225 bonds (distance) P-C4' energy: -129.446 flat angles C4'-P-C4' energy: -174.970 flat angles P-C4'-P energy: -119.502 tors. eta vs tors. theta energy: -228.767 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2479.983640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.983640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2481.572830 (E_RNA) where: Base-Base interactions energy: -1707.942 where: short stacking energy: -727.375 Base-Backbone interact. energy: -4.580 local terms energy: -769.050467 where: bonds (distance) C4'-P energy: -140.069 bonds (distance) P-C4' energy: -148.707 flat angles C4'-P-C4' energy: -169.058 flat angles P-C4'-P energy: -96.133 tors. eta vs tors. theta energy: -215.083 Dist. restrs. and SS energy: 1.589 (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: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -2392.864272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2392.864272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.309513 (E_RNA) where: Base-Base interactions energy: -1630.565 where: short stacking energy: -684.623 Base-Backbone interact. energy: 0.921 local terms energy: -766.664825 where: bonds (distance) C4'-P energy: -144.174 bonds (distance) P-C4' energy: -130.638 flat angles C4'-P-C4' energy: -164.083 flat angles P-C4'-P energy: -117.856 tors. eta vs tors. theta energy: -209.913 Dist. restrs. and SS energy: 3.445 (S_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: 291 Temperature: 1.100000 Total energy: -2310.584957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.584957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.106283 (E_RNA) where: Base-Base interactions energy: -1614.347 where: short stacking energy: -673.914 Base-Backbone interact. energy: -0.541 local terms energy: -697.218116 where: bonds (distance) C4'-P energy: -131.311 bonds (distance) P-C4' energy: -135.150 flat angles C4'-P-C4' energy: -144.392 flat angles P-C4'-P energy: -89.617 tors. eta vs tors. theta energy: -196.747 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -2186.976104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.976104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.533659 (E_RNA) where: Base-Base interactions energy: -1518.259 where: short stacking energy: -618.088 Base-Backbone interact. energy: -3.368 local terms energy: -667.906954 where: bonds (distance) C4'-P energy: -129.997 bonds (distance) P-C4' energy: -129.898 flat angles C4'-P-C4' energy: -156.051 flat angles P-C4'-P energy: -86.195 tors. eta vs tors. theta energy: -165.766 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -2116.169933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.169933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.359531 (E_RNA) where: Base-Base interactions energy: -1474.118 where: short stacking energy: -609.054 Base-Backbone interact. energy: -2.424 local terms energy: -642.817207 where: bonds (distance) C4'-P energy: -104.042 bonds (distance) P-C4' energy: -140.559 flat angles C4'-P-C4' energy: -140.107 flat angles P-C4'-P energy: -75.003 tors. eta vs tors. theta energy: -183.106 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -2023.709711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.709711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.378345 (E_RNA) where: Base-Base interactions energy: -1412.753 where: short stacking energy: -595.842 Base-Backbone interact. energy: -2.078 local terms energy: -616.546809 where: bonds (distance) C4'-P energy: -125.477 bonds (distance) P-C4' energy: -117.991 flat angles C4'-P-C4' energy: -123.442 flat angles P-C4'-P energy: -92.111 tors. eta vs tors. theta energy: -157.525 Dist. restrs. and SS energy: 7.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1990.958308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.958308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.297824 (E_RNA) where: Base-Base interactions energy: -1407.245 where: short stacking energy: -537.246 Base-Backbone interact. energy: -0.300 local terms energy: -585.752964 where: bonds (distance) C4'-P energy: -114.666 bonds (distance) P-C4' energy: -128.402 flat angles C4'-P-C4' energy: -121.303 flat angles P-C4'-P energy: -74.782 tors. eta vs tors. theta energy: -146.600 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: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1926.342494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.342494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.685296 (E_RNA) where: Base-Base interactions energy: -1355.409 where: short stacking energy: -534.403 Base-Backbone interact. energy: -2.440 local terms energy: -571.835913 where: bonds (distance) C4'-P energy: -92.327 bonds (distance) P-C4' energy: -114.497 flat angles C4'-P-C4' energy: -141.959 flat angles P-C4'-P energy: -81.599 tors. eta vs tors. theta energy: -141.454 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: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2708.075722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.075722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.766141 (E_RNA) where: Base-Base interactions energy: -1891.870 where: short stacking energy: -813.173 Base-Backbone interact. energy: -1.627 local terms energy: -816.269652 where: bonds (distance) C4'-P energy: -158.198 bonds (distance) P-C4' energy: -145.983 flat angles C4'-P-C4' energy: -185.202 flat angles P-C4'-P energy: -104.914 tors. eta vs tors. theta energy: -221.972 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2627.567616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.567616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.514992 (E_RNA) where: Base-Base interactions energy: -1824.899 where: short stacking energy: -773.524 Base-Backbone interact. energy: -4.159 local terms energy: -800.457711 where: bonds (distance) C4'-P energy: -152.110 bonds (distance) P-C4' energy: -148.246 flat angles C4'-P-C4' energy: -169.174 flat angles P-C4'-P energy: -103.227 tors. eta vs tors. theta energy: -227.701 Dist. restrs. and SS energy: 1.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2490.103289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.103289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2491.236422 (E_RNA) where: Base-Base interactions energy: -1713.042 where: short stacking energy: -728.341 Base-Backbone interact. energy: -5.260 local terms energy: -772.934422 where: bonds (distance) C4'-P energy: -142.969 bonds (distance) P-C4' energy: -143.699 flat angles C4'-P-C4' energy: -164.280 flat angles P-C4'-P energy: -112.343 tors. eta vs tors. theta energy: -209.643 Dist. restrs. and SS energy: 1.133 (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: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -2432.415802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.415802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.495025 (E_RNA) where: Base-Base interactions energy: -1671.460 where: short stacking energy: -708.427 Base-Backbone interact. energy: -2.469 local terms energy: -760.566703 where: bonds (distance) C4'-P energy: -145.646 bonds (distance) P-C4' energy: -150.521 flat angles C4'-P-C4' energy: -148.706 flat angles P-C4'-P energy: -106.932 tors. eta vs tors. theta energy: -208.762 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: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -2328.260123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.260123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.683478 (E_RNA) where: Base-Base interactions energy: -1595.989 where: short stacking energy: -658.238 Base-Backbone interact. energy: 3.969 local terms energy: -738.663513 where: bonds (distance) C4'-P energy: -143.065 bonds (distance) P-C4' energy: -136.534 flat angles C4'-P-C4' energy: -160.166 flat angles P-C4'-P energy: -104.650 tors. eta vs tors. theta energy: -194.249 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -2205.248792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.248792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.917912 (E_RNA) where: Base-Base interactions energy: -1525.010 where: short stacking energy: -626.941 Base-Backbone interact. energy: -2.723 local terms energy: -681.184850 where: bonds (distance) C4'-P energy: -141.890 bonds (distance) P-C4' energy: -122.626 flat angles C4'-P-C4' energy: -162.628 flat angles P-C4'-P energy: -89.410 tors. eta vs tors. theta energy: -164.630 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: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -2077.686895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.686895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.961151 (E_RNA) where: Base-Base interactions energy: -1435.108 where: short stacking energy: -568.814 Base-Backbone interact. energy: 9.546 local terms energy: -655.398960 where: bonds (distance) C4'-P energy: -125.623 bonds (distance) P-C4' energy: -141.028 flat angles C4'-P-C4' energy: -141.108 flat angles P-C4'-P energy: -96.901 tors. eta vs tors. theta energy: -150.740 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -2002.235525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.235525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.179539 (E_RNA) where: Base-Base interactions energy: -1374.802 where: short stacking energy: -583.448 Base-Backbone interact. energy: 5.876 local terms energy: -636.253909 where: bonds (distance) C4'-P energy: -122.411 bonds (distance) P-C4' energy: -128.507 flat angles C4'-P-C4' energy: -143.837 flat angles P-C4'-P energy: -91.838 tors. eta vs tors. theta energy: -149.660 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: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1960.674381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.674381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.878750 (E_RNA) where: Base-Base interactions energy: -1384.153 where: short stacking energy: -535.793 Base-Backbone interact. energy: -2.321 local terms energy: -576.404073 where: bonds (distance) C4'-P energy: -117.619 bonds (distance) P-C4' energy: -130.422 flat angles C4'-P-C4' energy: -119.649 flat angles P-C4'-P energy: -63.513 tors. eta vs tors. theta energy: -145.201 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -1923.005283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.005283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.056464 (E_RNA) where: Base-Base interactions energy: -1356.062 where: short stacking energy: -530.670 Base-Backbone interact. energy: -2.707 local terms energy: -567.287385 where: bonds (distance) C4'-P energy: -93.131 bonds (distance) P-C4' energy: -127.764 flat angles C4'-P-C4' energy: -125.876 flat angles P-C4'-P energy: -66.986 tors. eta vs tors. theta energy: -153.531 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: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2700.195398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.195398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.934108 (E_RNA) where: Base-Base interactions energy: -1884.567 where: short stacking energy: -768.205 Base-Backbone interact. energy: -4.262 local terms energy: -815.105616 where: bonds (distance) C4'-P energy: -150.527 bonds (distance) P-C4' energy: -154.293 flat angles C4'-P-C4' energy: -178.215 flat angles P-C4'-P energy: -117.333 tors. eta vs tors. theta energy: -214.738 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2661.792973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.792973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.095714 (E_RNA) where: Base-Base interactions energy: -1824.103 where: short stacking energy: -800.734 Base-Backbone interact. energy: -4.340 local terms energy: -834.652494 where: bonds (distance) C4'-P energy: -158.191 bonds (distance) P-C4' energy: -159.891 flat angles C4'-P-C4' energy: -171.199 flat angles P-C4'-P energy: -122.133 tors. eta vs tors. theta energy: -223.239 Dist. restrs. and SS energy: 1.303 (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: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2550.617525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.617525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.224362 (E_RNA) where: Base-Base interactions energy: -1784.248 where: short stacking energy: -760.519 Base-Backbone interact. energy: -3.411 local terms energy: -765.565789 where: bonds (distance) C4'-P energy: -132.785 bonds (distance) P-C4' energy: -143.592 flat angles C4'-P-C4' energy: -166.444 flat angles P-C4'-P energy: -104.780 tors. eta vs tors. theta energy: -217.965 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: 4, replica: 4 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -2420.318724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.318724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.535900 (E_RNA) where: Base-Base interactions energy: -1667.196 where: short stacking energy: -724.698 Base-Backbone interact. energy: -1.721 local terms energy: -753.617961 where: bonds (distance) C4'-P energy: -121.862 bonds (distance) P-C4' energy: -141.811 flat angles C4'-P-C4' energy: -169.564 flat angles P-C4'-P energy: -109.202 tors. eta vs tors. theta energy: -211.179 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -2335.643055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.643055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.064119 (E_RNA) where: Base-Base interactions energy: -1630.380 where: short stacking energy: -677.294 Base-Backbone interact. energy: -3.866 local terms energy: -702.818315 where: bonds (distance) C4'-P energy: -126.517 bonds (distance) P-C4' energy: -125.153 flat angles C4'-P-C4' energy: -156.157 flat angles P-C4'-P energy: -104.290 tors. eta vs tors. theta energy: -190.702 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -2195.762777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.762777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.385295 (E_RNA) where: Base-Base interactions energy: -1522.038 where: short stacking energy: -642.230 Base-Backbone interact. energy: -2.958 local terms energy: -673.389145 where: bonds (distance) C4'-P energy: -112.122 bonds (distance) P-C4' energy: -144.422 flat angles C4'-P-C4' energy: -142.750 flat angles P-C4'-P energy: -88.924 tors. eta vs tors. theta energy: -185.171 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -2161.761365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.761365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.075912 (E_RNA) where: Base-Base interactions energy: -1494.380 where: short stacking energy: -614.727 Base-Backbone interact. energy: -1.584 local terms energy: -669.111637 where: bonds (distance) C4'-P energy: -121.738 bonds (distance) P-C4' energy: -121.603 flat angles C4'-P-C4' energy: -154.377 flat angles P-C4'-P energy: -100.323 tors. eta vs tors. theta energy: -171.070 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -2023.413437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.413437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.965440 (E_RNA) where: Base-Base interactions energy: -1404.324 where: short stacking energy: -581.894 Base-Backbone interact. energy: 1.553 local terms energy: -623.193970 where: bonds (distance) C4'-P energy: -133.617 bonds (distance) P-C4' energy: -117.975 flat angles C4'-P-C4' energy: -133.361 flat angles P-C4'-P energy: -82.552 tors. eta vs tors. theta energy: -155.689 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: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -2020.639080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.639080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.853882 (E_RNA) where: Base-Base interactions energy: -1406.999 where: short stacking energy: -578.148 Base-Backbone interact. energy: 5.741 local terms energy: -623.595989 where: bonds (distance) C4'-P energy: -128.504 bonds (distance) P-C4' energy: -125.190 flat angles C4'-P-C4' energy: -137.352 flat angles P-C4'-P energy: -88.432 tors. eta vs tors. theta energy: -144.117 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1891.661118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.661118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.775727 (E_RNA) where: Base-Base interactions energy: -1291.460 where: short stacking energy: -529.759 Base-Backbone interact. energy: 6.339 local terms energy: -610.654689 where: bonds (distance) C4'-P energy: -98.683 bonds (distance) P-C4' energy: -133.101 flat angles C4'-P-C4' energy: -155.745 flat angles P-C4'-P energy: -85.771 tors. eta vs tors. theta energy: -137.354 Dist. restrs. and SS energy: 4.115 (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: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2736.668325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2736.668325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2738.377644 (E_RNA) where: Base-Base interactions energy: -1904.645 where: short stacking energy: -800.600 Base-Backbone interact. energy: -3.769 local terms energy: -829.964207 where: bonds (distance) C4'-P energy: -151.783 bonds (distance) P-C4' energy: -162.643 flat angles C4'-P-C4' energy: -173.715 flat angles P-C4'-P energy: -112.691 tors. eta vs tors. theta energy: -229.133 Dist. restrs. and SS energy: 1.709 (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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2645.022190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.022190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.597793 (E_RNA) where: Base-Base interactions energy: -1813.768 where: short stacking energy: -775.323 Base-Backbone interact. energy: -6.390 local terms energy: -826.439790 where: bonds (distance) C4'-P energy: -143.027 bonds (distance) P-C4' energy: -156.177 flat angles C4'-P-C4' energy: -170.718 flat angles P-C4'-P energy: -120.398 tors. eta vs tors. theta energy: -236.119 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2524.831075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.831075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.952041 (E_RNA) where: Base-Base interactions energy: -1774.964 where: short stacking energy: -746.512 Base-Backbone interact. energy: -4.365 local terms energy: -748.623135 where: bonds (distance) C4'-P energy: -118.095 bonds (distance) P-C4' energy: -130.591 flat angles C4'-P-C4' energy: -168.555 flat angles P-C4'-P energy: -116.436 tors. eta vs tors. theta energy: -214.945 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -2412.088291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.088291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.080261 (E_RNA) where: Base-Base interactions energy: -1655.881 where: short stacking energy: -719.697 Base-Backbone interact. energy: -4.689 local terms energy: -754.511112 where: bonds (distance) C4'-P energy: -129.753 bonds (distance) P-C4' energy: -146.886 flat angles C4'-P-C4' energy: -156.417 flat angles P-C4'-P energy: -103.890 tors. eta vs tors. theta energy: -217.565 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -2336.391187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.391187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.267228 (E_RNA) where: Base-Base interactions energy: -1628.029 where: short stacking energy: -675.726 Base-Backbone interact. energy: 0.557 local terms energy: -710.795536 where: bonds (distance) C4'-P energy: -127.660 bonds (distance) P-C4' energy: -132.838 flat angles C4'-P-C4' energy: -152.583 flat angles P-C4'-P energy: -93.363 tors. eta vs tors. theta energy: -204.351 Dist. restrs. and SS energy: 1.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -2267.628407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.628407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.996301 (E_RNA) where: Base-Base interactions energy: -1577.143 where: short stacking energy: -674.982 Base-Backbone interact. energy: 2.811 local terms energy: -695.664569 where: bonds (distance) C4'-P energy: -120.340 bonds (distance) P-C4' energy: -119.174 flat angles C4'-P-C4' energy: -156.953 flat angles P-C4'-P energy: -102.718 tors. eta vs tors. theta energy: -196.481 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -2152.680962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.680962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.274612 (E_RNA) where: Base-Base interactions energy: -1494.756 where: short stacking energy: -644.534 Base-Backbone interact. energy: -4.418 local terms energy: -656.100386 where: bonds (distance) C4'-P energy: -113.673 bonds (distance) P-C4' energy: -123.464 flat angles C4'-P-C4' energy: -145.375 flat angles P-C4'-P energy: -93.141 tors. eta vs tors. theta energy: -180.447 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -2025.756053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.756053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.467860 (E_RNA) where: Base-Base interactions energy: -1420.596 where: short stacking energy: -569.606 Base-Backbone interact. energy: -4.242 local terms energy: -602.630354 where: bonds (distance) C4'-P energy: -95.408 bonds (distance) P-C4' energy: -120.692 flat angles C4'-P-C4' energy: -138.912 flat angles P-C4'-P energy: -84.267 tors. eta vs tors. theta energy: -163.352 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: 9, replica: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1964.034427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.034427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.251722 (E_RNA) where: Base-Base interactions energy: -1372.690 where: short stacking energy: -549.331 Base-Backbone interact. energy: -1.818 local terms energy: -594.744152 where: bonds (distance) C4'-P energy: -114.430 bonds (distance) P-C4' energy: -139.084 flat angles C4'-P-C4' energy: -123.143 flat angles P-C4'-P energy: -77.666 tors. eta vs tors. theta energy: -140.421 Dist. restrs. and SS energy: 5.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1882.999775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.999775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.154076 (E_RNA) where: Base-Base interactions energy: -1325.908 where: short stacking energy: -518.829 Base-Backbone interact. energy: 0.230 local terms energy: -561.476562 where: bonds (distance) C4'-P energy: -107.480 bonds (distance) P-C4' energy: -123.821 flat angles C4'-P-C4' energy: -131.253 flat angles P-C4'-P energy: -71.255 tors. eta vs tors. theta energy: -127.667 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: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2699.680528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.680528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.172856 (E_RNA) where: Base-Base interactions energy: -1889.984 where: short stacking energy: -787.652 Base-Backbone interact. energy: -4.015 local terms energy: -808.174465 where: bonds (distance) C4'-P energy: -142.975 bonds (distance) P-C4' energy: -162.873 flat angles C4'-P-C4' energy: -169.843 flat angles P-C4'-P energy: -123.630 tors. eta vs tors. theta energy: -208.853 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2599.069640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.069640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.943699 (E_RNA) where: Base-Base interactions energy: -1787.389 where: short stacking energy: -735.584 Base-Backbone interact. energy: -5.435 local terms energy: -808.120089 where: bonds (distance) C4'-P energy: -156.542 bonds (distance) P-C4' energy: -144.099 flat angles C4'-P-C4' energy: -173.146 flat angles P-C4'-P energy: -117.016 tors. eta vs tors. theta energy: -217.317 Dist. restrs. and SS energy: 1.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -2493.215620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.215620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.858820 (E_RNA) where: Base-Base interactions energy: -1720.147 where: short stacking energy: -711.789 Base-Backbone interact. energy: -2.450 local terms energy: -772.261896 where: bonds (distance) C4'-P energy: -156.171 bonds (distance) P-C4' energy: -123.591 flat angles C4'-P-C4' energy: -172.320 flat angles P-C4'-P energy: -106.046 tors. eta vs tors. theta energy: -214.134 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2411.983497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.983497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.568940 (E_RNA) where: Base-Base interactions energy: -1653.601 where: short stacking energy: -718.137 Base-Backbone interact. energy: 2.134 local terms energy: -762.102520 where: bonds (distance) C4'-P energy: -142.187 bonds (distance) P-C4' energy: -146.807 flat angles C4'-P-C4' energy: -162.934 flat angles P-C4'-P energy: -106.136 tors. eta vs tors. theta energy: -204.038 Dist. restrs. and SS energy: 1.585 (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: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -2322.132670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.132670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.268142 (E_RNA) where: Base-Base interactions energy: -1609.135 where: short stacking energy: -671.892 Base-Backbone interact. energy: -3.530 local terms energy: -712.602770 where: bonds (distance) C4'-P energy: -136.379 bonds (distance) P-C4' energy: -140.221 flat angles C4'-P-C4' energy: -158.996 flat angles P-C4'-P energy: -87.525 tors. eta vs tors. theta energy: -189.481 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: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -2217.767674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.767674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.479899 (E_RNA) where: Base-Base interactions energy: -1550.625 where: short stacking energy: -635.148 Base-Backbone interact. energy: -3.652 local terms energy: -665.203218 where: bonds (distance) C4'-P energy: -141.231 bonds (distance) P-C4' energy: -133.888 flat angles C4'-P-C4' energy: -135.672 flat angles P-C4'-P energy: -86.383 tors. eta vs tors. theta energy: -168.030 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -2158.848019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.848019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.242885 (E_RNA) where: Base-Base interactions energy: -1495.728 where: short stacking energy: -599.344 Base-Backbone interact. energy: 0.073 local terms energy: -665.587113 where: bonds (distance) C4'-P energy: -127.231 bonds (distance) P-C4' energy: -121.447 flat angles C4'-P-C4' energy: -144.999 flat angles P-C4'-P energy: -90.844 tors. eta vs tors. theta energy: -181.066 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: 8, replica: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -2051.011826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.011826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.625828 (E_RNA) where: Base-Base interactions energy: -1417.924 where: short stacking energy: -554.111 Base-Backbone interact. energy: -0.837 local terms energy: -634.864202 where: bonds (distance) C4'-P energy: -118.795 bonds (distance) P-C4' energy: -133.630 flat angles C4'-P-C4' energy: -140.527 flat angles P-C4'-P energy: -94.230 tors. eta vs tors. theta energy: -147.682 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: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1997.355112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.355112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.079851 (E_RNA) where: Base-Base interactions energy: -1433.273 where: short stacking energy: -549.441 Base-Backbone interact. energy: -1.372 local terms energy: -565.435330 where: bonds (distance) C4'-P energy: -92.777 bonds (distance) P-C4' energy: -117.315 flat angles C4'-P-C4' energy: -118.456 flat angles P-C4'-P energy: -99.748 tors. eta vs tors. theta energy: -137.140 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: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1894.650916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.650916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.001855 (E_RNA) where: Base-Base interactions energy: -1343.219 where: short stacking energy: -541.407 Base-Backbone interact. energy: 2.122 local terms energy: -558.904392 where: bonds (distance) C4'-P energy: -116.578 bonds (distance) P-C4' energy: -100.888 flat angles C4'-P-C4' energy: -133.891 flat angles P-C4'-P energy: -70.455 tors. eta vs tors. theta energy: -137.092 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: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2704.018088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.018088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.517218 (E_RNA) where: Base-Base interactions energy: -1899.105 where: short stacking energy: -810.742 Base-Backbone interact. energy: -9.972 local terms energy: -798.440465 where: bonds (distance) C4'-P energy: -146.631 bonds (distance) P-C4' energy: -135.372 flat angles C4'-P-C4' energy: -170.194 flat angles P-C4'-P energy: -117.604 tors. eta vs tors. theta energy: -228.640 Dist. restrs. and SS energy: 3.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -2590.645395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.645395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.664231 (E_RNA) where: Base-Base interactions energy: -1805.106 where: short stacking energy: -764.280 Base-Backbone interact. energy: 0.321 local terms energy: -788.879362 where: bonds (distance) C4'-P energy: -153.884 bonds (distance) P-C4' energy: -139.787 flat angles C4'-P-C4' energy: -164.747 flat angles P-C4'-P energy: -105.454 tors. eta vs tors. theta energy: -225.006 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -2512.270203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.270203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.968902 (E_RNA) where: Base-Base interactions energy: -1713.739 where: short stacking energy: -740.417 Base-Backbone interact. energy: -4.539 local terms energy: -795.691195 where: bonds (distance) C4'-P energy: -151.909 bonds (distance) P-C4' energy: -141.113 flat angles C4'-P-C4' energy: -170.753 flat angles P-C4'-P energy: -120.176 tors. eta vs tors. theta energy: -211.739 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: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -2418.753533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.753533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.061426 (E_RNA) where: Base-Base interactions energy: -1681.300 where: short stacking energy: -706.373 Base-Backbone interact. energy: -7.650 local terms energy: -732.110708 where: bonds (distance) C4'-P energy: -126.187 bonds (distance) P-C4' energy: -130.337 flat angles C4'-P-C4' energy: -164.695 flat angles P-C4'-P energy: -98.661 tors. eta vs tors. theta energy: -212.231 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -2307.444602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.444602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.483226 (E_RNA) where: Base-Base interactions energy: -1598.353 where: short stacking energy: -674.348 Base-Backbone interact. energy: 1.517 local terms energy: -713.646865 where: bonds (distance) C4'-P energy: -138.604 bonds (distance) P-C4' energy: -140.625 flat angles C4'-P-C4' energy: -148.281 flat angles P-C4'-P energy: -89.589 tors. eta vs tors. theta energy: -196.548 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -2224.249598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.249598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.638553 (E_RNA) where: Base-Base interactions energy: -1584.072 where: short stacking energy: -668.037 Base-Backbone interact. energy: -0.986 local terms energy: -642.581301 where: bonds (distance) C4'-P energy: -114.809 bonds (distance) P-C4' energy: -120.843 flat angles C4'-P-C4' energy: -137.358 flat angles P-C4'-P energy: -91.838 tors. eta vs tors. theta energy: -177.733 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: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -2123.579236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.579236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.531866 (E_RNA) where: Base-Base interactions energy: -1490.402 where: short stacking energy: -615.349 Base-Backbone interact. energy: -3.415 local terms energy: -635.714351 where: bonds (distance) C4'-P energy: -117.236 bonds (distance) P-C4' energy: -126.664 flat angles C4'-P-C4' energy: -154.523 flat angles P-C4'-P energy: -65.554 tors. eta vs tors. theta energy: -171.737 Dist. restrs. and SS energy: 5.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -2049.305197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.305197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.507697 (E_RNA) where: Base-Base interactions energy: -1413.901 where: short stacking energy: -562.409 Base-Backbone interact. energy: -3.893 local terms energy: -633.713289 where: bonds (distance) C4'-P energy: -120.068 bonds (distance) P-C4' energy: -129.711 flat angles C4'-P-C4' energy: -144.981 flat angles P-C4'-P energy: -96.263 tors. eta vs tors. theta energy: -142.689 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1968.958646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.958646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.488319 (E_RNA) where: Base-Base interactions energy: -1388.402 where: short stacking energy: -575.777 Base-Backbone interact. energy: -0.163 local terms energy: -588.923352 where: bonds (distance) C4'-P energy: -102.655 bonds (distance) P-C4' energy: -119.810 flat angles C4'-P-C4' energy: -133.979 flat angles P-C4'-P energy: -80.357 tors. eta vs tors. theta energy: -152.123 Dist. restrs. and SS energy: 8.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1836.443188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.443188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.392625 (E_RNA) where: Base-Base interactions energy: -1297.064 where: short stacking energy: -507.530 Base-Backbone interact. energy: 2.926 local terms energy: -552.255286 where: bonds (distance) C4'-P energy: -120.080 bonds (distance) P-C4' energy: -126.143 flat angles C4'-P-C4' energy: -109.705 flat angles P-C4'-P energy: -74.768 tors. eta vs tors. theta energy: -121.561 Dist. restrs. and SS energy: 9.949 (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: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -2743.547068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2743.547068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2745.678754 (E_RNA) where: Base-Base interactions energy: -1908.182 where: short stacking energy: -805.756 Base-Backbone interact. energy: -7.531 local terms energy: -829.965462 where: bonds (distance) C4'-P energy: -140.564 bonds (distance) P-C4' energy: -158.619 flat angles C4'-P-C4' energy: -183.087 flat angles P-C4'-P energy: -125.341 tors. eta vs tors. theta energy: -222.353 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -2643.766290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.766290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.719354 (E_RNA) where: Base-Base interactions energy: -1832.415 where: short stacking energy: -768.578 Base-Backbone interact. energy: -3.875 local terms energy: -809.429803 where: bonds (distance) C4'-P energy: -153.280 bonds (distance) P-C4' energy: -142.574 flat angles C4'-P-C4' energy: -181.577 flat angles P-C4'-P energy: -110.665 tors. eta vs tors. theta energy: -221.334 Dist. restrs. and SS energy: 1.953 (S_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: 297 Temperature: 1.000000 Total energy: -2520.401841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.401841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.772395 (E_RNA) where: Base-Base interactions energy: -1739.880 where: short stacking energy: -739.767 Base-Backbone interact. energy: -4.817 local terms energy: -777.075796 where: bonds (distance) C4'-P energy: -142.873 bonds (distance) P-C4' energy: -137.234 flat angles C4'-P-C4' energy: -170.857 flat angles P-C4'-P energy: -103.908 tors. eta vs tors. theta energy: -222.204 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -2453.860418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.860418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2455.349301 (E_RNA) where: Base-Base interactions energy: -1693.052 where: short stacking energy: -717.675 Base-Backbone interact. energy: -3.781 local terms energy: -758.516974 where: bonds (distance) C4'-P energy: -150.328 bonds (distance) P-C4' energy: -131.783 flat angles C4'-P-C4' energy: -173.576 flat angles P-C4'-P energy: -110.007 tors. eta vs tors. theta energy: -192.824 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -2277.589086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.589086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.419863 (E_RNA) where: Base-Base interactions energy: -1578.132 where: short stacking energy: -667.639 Base-Backbone interact. energy: -3.387 local terms energy: -697.900944 where: bonds (distance) C4'-P energy: -135.819 bonds (distance) P-C4' energy: -133.843 flat angles C4'-P-C4' energy: -161.870 flat angles P-C4'-P energy: -81.683 tors. eta vs tors. theta energy: -184.687 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -2280.792212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.792212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.657131 (E_RNA) where: Base-Base interactions energy: -1617.415 where: short stacking energy: -660.949 Base-Backbone interact. energy: 0.334 local terms energy: -666.576323 where: bonds (distance) C4'-P energy: -115.917 bonds (distance) P-C4' energy: -125.932 flat angles C4'-P-C4' energy: -153.338 flat angles P-C4'-P energy: -87.869 tors. eta vs tors. theta energy: -183.519 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: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -2122.207357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.207357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.119749 (E_RNA) where: Base-Base interactions energy: -1489.403 where: short stacking energy: -620.214 Base-Backbone interact. energy: 1.871 local terms energy: -639.587612 where: bonds (distance) C4'-P energy: -107.521 bonds (distance) P-C4' energy: -117.729 flat angles C4'-P-C4' energy: -142.205 flat angles P-C4'-P energy: -92.251 tors. eta vs tors. theta energy: -179.882 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -2010.127971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.127971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.346123 (E_RNA) where: Base-Base interactions energy: -1409.439 where: short stacking energy: -586.892 Base-Backbone interact. energy: 1.011 local terms energy: -604.918579 where: bonds (distance) C4'-P energy: -98.818 bonds (distance) P-C4' energy: -120.770 flat angles C4'-P-C4' energy: -137.299 flat angles P-C4'-P energy: -95.615 tors. eta vs tors. theta energy: -152.415 Dist. restrs. and SS energy: 3.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1980.750134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.750134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.468527 (E_RNA) where: Base-Base interactions energy: -1410.891 where: short stacking energy: -567.709 Base-Backbone interact. energy: -2.178 local terms energy: -570.399115 where: bonds (distance) C4'-P energy: -92.519 bonds (distance) P-C4' energy: -116.246 flat angles C4'-P-C4' energy: -127.282 flat angles P-C4'-P energy: -86.407 tors. eta vs tors. theta energy: -147.945 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: 10, replica: 10 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1925.129135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.129135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.642206 (E_RNA) where: Base-Base interactions energy: -1365.788 where: short stacking energy: -550.245 Base-Backbone interact. energy: -1.714 local terms energy: -565.139821 where: bonds (distance) C4'-P energy: -111.739 bonds (distance) P-C4' energy: -93.602 flat angles C4'-P-C4' energy: -131.926 flat angles P-C4'-P energy: -88.498 tors. eta vs tors. theta energy: -139.376 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: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2688.331991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.331991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.859807 (E_RNA) where: Base-Base interactions energy: -1870.167 where: short stacking energy: -791.612 Base-Backbone interact. energy: -5.436 local terms energy: -814.256724 where: bonds (distance) C4'-P energy: -145.145 bonds (distance) P-C4' energy: -142.809 flat angles C4'-P-C4' energy: -169.297 flat angles P-C4'-P energy: -130.566 tors. eta vs tors. theta energy: -226.439 Dist. restrs. and SS energy: 1.528 (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: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2642.610705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.610705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.797118 (E_RNA) where: Base-Base interactions energy: -1855.266 where: short stacking energy: -784.137 Base-Backbone interact. energy: -5.577 local terms energy: -782.953386 where: bonds (distance) C4'-P energy: -131.883 bonds (distance) P-C4' energy: -143.562 flat angles C4'-P-C4' energy: -173.442 flat angles P-C4'-P energy: -107.336 tors. eta vs tors. theta energy: -226.731 Dist. restrs. and SS energy: 1.186 (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: 298 Temperature: 1.000000 Total energy: -2516.542433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.542433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.047809 (E_RNA) where: Base-Base interactions energy: -1716.017 where: short stacking energy: -723.105 Base-Backbone interact. energy: 2.408 local terms energy: -804.439020 where: bonds (distance) C4'-P energy: -126.927 bonds (distance) P-C4' energy: -154.434 flat angles C4'-P-C4' energy: -167.073 flat angles P-C4'-P energy: -123.482 tors. eta vs tors. theta energy: -232.522 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -2423.698849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.698849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.218787 (E_RNA) where: Base-Base interactions energy: -1657.646 where: short stacking energy: -693.657 Base-Backbone interact. energy: -2.583 local terms energy: -765.990502 where: bonds (distance) C4'-P energy: -138.303 bonds (distance) P-C4' energy: -137.351 flat angles C4'-P-C4' energy: -167.881 flat angles P-C4'-P energy: -115.901 tors. eta vs tors. theta energy: -206.554 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -2289.141816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2289.141816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.421351 (E_RNA) where: Base-Base interactions energy: -1585.696 where: short stacking energy: -660.264 Base-Backbone interact. energy: -4.841 local terms energy: -699.884444 where: bonds (distance) C4'-P energy: -128.348 bonds (distance) P-C4' energy: -144.091 flat angles C4'-P-C4' energy: -155.348 flat angles P-C4'-P energy: -92.048 tors. eta vs tors. theta energy: -180.050 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -2259.212914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.212914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.176285 (E_RNA) where: Base-Base interactions energy: -1564.118 where: short stacking energy: -667.663 Base-Backbone interact. energy: -1.106 local terms energy: -697.952334 where: bonds (distance) C4'-P energy: -126.620 bonds (distance) P-C4' energy: -119.288 flat angles C4'-P-C4' energy: -174.802 flat angles P-C4'-P energy: -82.946 tors. eta vs tors. theta energy: -194.297 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: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -2153.241031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.241031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.348610 (E_RNA) where: Base-Base interactions energy: -1483.299 where: short stacking energy: -605.040 Base-Backbone interact. energy: -3.047 local terms energy: -669.002255 where: bonds (distance) C4'-P energy: -120.916 bonds (distance) P-C4' energy: -138.096 flat angles C4'-P-C4' energy: -140.493 flat angles P-C4'-P energy: -95.217 tors. eta vs tors. theta energy: -174.281 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -2059.632607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.632607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.608661 (E_RNA) where: Base-Base interactions energy: -1422.001 where: short stacking energy: -583.185 Base-Backbone interact. energy: 4.198 local terms energy: -644.806206 where: bonds (distance) C4'-P energy: -122.136 bonds (distance) P-C4' energy: -127.576 flat angles C4'-P-C4' energy: -143.494 flat angles P-C4'-P energy: -94.390 tors. eta vs tors. theta energy: -157.209 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: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1965.448591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.448591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.821817 (E_RNA) where: Base-Base interactions energy: -1382.811 where: short stacking energy: -556.986 Base-Backbone interact. energy: 0.777 local terms energy: -591.787650 where: bonds (distance) C4'-P energy: -127.189 bonds (distance) P-C4' energy: -126.669 flat angles C4'-P-C4' energy: -128.578 flat angles P-C4'-P energy: -76.840 tors. eta vs tors. theta energy: -132.511 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: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1859.691212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.691212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.407029 (E_RNA) where: Base-Base interactions energy: -1317.789 where: short stacking energy: -526.283 Base-Backbone interact. energy: -3.221 local terms energy: -541.397108 where: bonds (distance) C4'-P energy: -90.446 bonds (distance) P-C4' energy: -118.236 flat angles C4'-P-C4' energy: -123.274 flat angles P-C4'-P energy: -82.228 tors. eta vs tors. theta energy: -127.213 Dist. restrs. and SS energy: 2.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2683.495435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.495435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.555862 (E_RNA) where: Base-Base interactions energy: -1885.141 where: short stacking energy: -768.567 Base-Backbone interact. energy: -3.084 local terms energy: -796.330349 where: bonds (distance) C4'-P energy: -152.012 bonds (distance) P-C4' energy: -124.826 flat angles C4'-P-C4' energy: -170.992 flat angles P-C4'-P energy: -120.592 tors. eta vs tors. theta energy: -227.908 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2596.677551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.677551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.479307 (E_RNA) where: Base-Base interactions energy: -1823.069 where: short stacking energy: -764.003 Base-Backbone interact. energy: -1.745 local terms energy: -774.665374 where: bonds (distance) C4'-P energy: -148.633 bonds (distance) P-C4' energy: -133.256 flat angles C4'-P-C4' energy: -164.832 flat angles P-C4'-P energy: -111.649 tors. eta vs tors. theta energy: -216.295 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: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2500.195509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.195509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.262455 (E_RNA) where: Base-Base interactions energy: -1736.351 where: short stacking energy: -728.287 Base-Backbone interact. energy: -2.108 local terms energy: -763.803071 where: bonds (distance) C4'-P energy: -143.688 bonds (distance) P-C4' energy: -146.142 flat angles C4'-P-C4' energy: -165.310 flat angles P-C4'-P energy: -102.144 tors. eta vs tors. theta energy: -206.518 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -2432.688962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.688962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.639432 (E_RNA) where: Base-Base interactions energy: -1688.206 where: short stacking energy: -723.148 Base-Backbone interact. energy: -3.561 local terms energy: -744.872205 where: bonds (distance) C4'-P energy: -126.651 bonds (distance) P-C4' energy: -133.881 flat angles C4'-P-C4' energy: -156.039 flat angles P-C4'-P energy: -110.987 tors. eta vs tors. theta energy: -217.314 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -2284.780424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.780424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.225889 (E_RNA) where: Base-Base interactions energy: -1562.821 where: short stacking energy: -679.918 Base-Backbone interact. energy: -3.014 local terms energy: -720.390725 where: bonds (distance) C4'-P energy: -130.141 bonds (distance) P-C4' energy: -132.525 flat angles C4'-P-C4' energy: -172.342 flat angles P-C4'-P energy: -90.673 tors. eta vs tors. theta energy: -194.710 Dist. restrs. and SS energy: 1.445 (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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -2275.757310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2275.757310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2279.034892 (E_RNA) where: Base-Base interactions energy: -1603.774 where: short stacking energy: -674.313 Base-Backbone interact. energy: -2.744 local terms energy: -672.516941 where: bonds (distance) C4'-P energy: -104.685 bonds (distance) P-C4' energy: -128.272 flat angles C4'-P-C4' energy: -151.407 flat angles P-C4'-P energy: -97.781 tors. eta vs tors. theta energy: -190.372 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: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -2163.005159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.005159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.640336 (E_RNA) where: Base-Base interactions energy: -1507.410 where: short stacking energy: -637.312 Base-Backbone interact. energy: 3.262 local terms energy: -661.492874 where: bonds (distance) C4'-P energy: -126.820 bonds (distance) P-C4' energy: -114.318 flat angles C4'-P-C4' energy: -134.793 flat angles P-C4'-P energy: -104.869 tors. eta vs tors. theta energy: -180.694 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: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -2041.896973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.896973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.735104 (E_RNA) where: Base-Base interactions energy: -1443.777 where: short stacking energy: -591.942 Base-Backbone interact. energy: -3.451 local terms energy: -598.506718 where: bonds (distance) C4'-P energy: -112.430 bonds (distance) P-C4' energy: -112.394 flat angles C4'-P-C4' energy: -139.842 flat angles P-C4'-P energy: -80.685 tors. eta vs tors. theta energy: -153.157 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -1969.271130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.271130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.057826 (E_RNA) where: Base-Base interactions energy: -1370.139 where: short stacking energy: -568.669 Base-Backbone interact. energy: -1.608 local terms energy: -601.310772 where: bonds (distance) C4'-P energy: -119.731 bonds (distance) P-C4' energy: -124.404 flat angles C4'-P-C4' energy: -135.101 flat angles P-C4'-P energy: -75.775 tors. eta vs tors. theta energy: -146.301 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: 10, replica: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1879.015644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.015644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.437176 (E_RNA) where: Base-Base interactions energy: -1317.434 where: short stacking energy: -551.566 Base-Backbone interact. energy: -1.500 local terms energy: -565.503986 where: bonds (distance) C4'-P energy: -99.365 bonds (distance) P-C4' energy: -102.643 flat angles C4'-P-C4' energy: -136.272 flat angles P-C4'-P energy: -75.858 tors. eta vs tors. theta energy: -151.366 Dist. restrs. and SS energy: 5.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2694.331675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.331675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.774466 (E_RNA) where: Base-Base interactions energy: -1864.078 where: short stacking energy: -761.471 Base-Backbone interact. energy: -7.071 local terms energy: -825.625273 where: bonds (distance) C4'-P energy: -148.705 bonds (distance) P-C4' energy: -157.388 flat angles C4'-P-C4' energy: -170.035 flat angles P-C4'-P energy: -122.220 tors. eta vs tors. theta energy: -227.277 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2613.599134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.599134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.394986 (E_RNA) where: Base-Base interactions energy: -1819.746 where: short stacking energy: -765.652 Base-Backbone interact. energy: -4.608 local terms energy: -792.041647 where: bonds (distance) C4'-P energy: -146.201 bonds (distance) P-C4' energy: -141.261 flat angles C4'-P-C4' energy: -164.290 flat angles P-C4'-P energy: -126.145 tors. eta vs tors. theta energy: -214.145 Dist. restrs. and SS energy: 2.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2513.746380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.746380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.819060 (E_RNA) where: Base-Base interactions energy: -1753.962 where: short stacking energy: -728.403 Base-Backbone interact. energy: -5.239 local terms energy: -756.618400 where: bonds (distance) C4'-P energy: -139.952 bonds (distance) P-C4' energy: -135.430 flat angles C4'-P-C4' energy: -160.814 flat angles P-C4'-P energy: -108.358 tors. eta vs tors. theta energy: -212.064 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: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -2432.483969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.483969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.075628 (E_RNA) where: Base-Base interactions energy: -1700.958 where: short stacking energy: -727.290 Base-Backbone interact. energy: 7.474 local terms energy: -740.591270 where: bonds (distance) C4'-P energy: -138.627 bonds (distance) P-C4' energy: -123.016 flat angles C4'-P-C4' energy: -172.136 flat angles P-C4'-P energy: -109.522 tors. eta vs tors. theta energy: -197.290 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -2262.868315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2262.868315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.436187 (E_RNA) where: Base-Base interactions energy: -1583.739 where: short stacking energy: -682.000 Base-Backbone interact. energy: -4.142 local terms energy: -680.555042 where: bonds (distance) C4'-P energy: -109.082 bonds (distance) P-C4' energy: -145.356 flat angles C4'-P-C4' energy: -148.835 flat angles P-C4'-P energy: -84.819 tors. eta vs tors. theta energy: -192.464 Dist. restrs. and SS energy: 5.568 (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: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -2229.196384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.196384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.636056 (E_RNA) where: Base-Base interactions energy: -1533.615 where: short stacking energy: -663.999 Base-Backbone interact. energy: 0.492 local terms energy: -699.513648 where: bonds (distance) C4'-P energy: -135.874 bonds (distance) P-C4' energy: -142.894 flat angles C4'-P-C4' energy: -141.904 flat angles P-C4'-P energy: -102.007 tors. eta vs tors. theta energy: -176.835 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: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -2128.363442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.363442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.284777 (E_RNA) where: Base-Base interactions energy: -1469.420 where: short stacking energy: -611.663 Base-Backbone interact. energy: -2.454 local terms energy: -659.410799 where: bonds (distance) C4'-P energy: -117.086 bonds (distance) P-C4' energy: -127.832 flat angles C4'-P-C4' energy: -142.832 flat angles P-C4'-P energy: -85.627 tors. eta vs tors. theta energy: -186.034 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -2048.191664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.191664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.442427 (E_RNA) where: Base-Base interactions energy: -1398.295 where: short stacking energy: -588.116 Base-Backbone interact. energy: -1.394 local terms energy: -652.754028 where: bonds (distance) C4'-P energy: -122.199 bonds (distance) P-C4' energy: -143.826 flat angles C4'-P-C4' energy: -141.093 flat angles P-C4'-P energy: -89.148 tors. eta vs tors. theta energy: -156.488 Dist. restrs. and SS energy: 4.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1937.496585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.496585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.552551 (E_RNA) where: Base-Base interactions energy: -1369.939 where: short stacking energy: -538.132 Base-Backbone interact. energy: 1.962 local terms energy: -573.575742 where: bonds (distance) C4'-P energy: -118.334 bonds (distance) P-C4' energy: -122.534 flat angles C4'-P-C4' energy: -132.044 flat angles P-C4'-P energy: -55.850 tors. eta vs tors. theta energy: -144.813 Dist. restrs. and SS energy: 4.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1956.280361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.280361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.653213 (E_RNA) where: Base-Base interactions energy: -1366.061 where: short stacking energy: -563.700 Base-Backbone interact. energy: -0.762 local terms energy: -594.829989 where: bonds (distance) C4'-P energy: -122.882 bonds (distance) P-C4' energy: -112.103 flat angles C4'-P-C4' energy: -131.289 flat angles P-C4'-P energy: -78.854 tors. eta vs tors. theta energy: -149.701 Dist. restrs. and SS energy: 5.373 (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: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2752.316053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2752.316053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2754.227372 (E_RNA) where: Base-Base interactions energy: -1900.847 where: short stacking energy: -823.943 Base-Backbone interact. energy: -2.399 local terms energy: -850.981544 where: bonds (distance) C4'-P energy: -141.941 bonds (distance) P-C4' energy: -161.195 flat angles C4'-P-C4' energy: -178.140 flat angles P-C4'-P energy: -123.654 tors. eta vs tors. theta energy: -246.052 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: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2636.622038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.622038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.702351 (E_RNA) where: Base-Base interactions energy: -1852.799 where: short stacking energy: -772.505 Base-Backbone interact. energy: 3.907 local terms energy: -789.810211 where: bonds (distance) C4'-P energy: -137.464 bonds (distance) P-C4' energy: -145.763 flat angles C4'-P-C4' energy: -165.464 flat angles P-C4'-P energy: -116.413 tors. eta vs tors. theta energy: -224.707 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2530.277153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.277153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.888893 (E_RNA) where: Base-Base interactions energy: -1788.724 where: short stacking energy: -747.883 Base-Backbone interact. energy: 1.895 local terms energy: -745.060268 where: bonds (distance) C4'-P energy: -127.408 bonds (distance) P-C4' energy: -136.091 flat angles C4'-P-C4' energy: -151.105 flat angles P-C4'-P energy: -99.276 tors. eta vs tors. theta energy: -231.179 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -2457.035195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.035195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.807325 (E_RNA) where: Base-Base interactions energy: -1715.244 where: short stacking energy: -724.218 Base-Backbone interact. energy: -3.042 local terms energy: -740.521415 where: bonds (distance) C4'-P energy: -136.125 bonds (distance) P-C4' energy: -132.214 flat angles C4'-P-C4' energy: -158.613 flat angles P-C4'-P energy: -107.575 tors. eta vs tors. theta energy: -205.994 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -2303.572223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.572223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.501233 (E_RNA) where: Base-Base interactions energy: -1590.240 where: short stacking energy: -678.393 Base-Backbone interact. energy: -1.723 local terms energy: -713.537498 where: bonds (distance) C4'-P energy: -116.965 bonds (distance) P-C4' energy: -133.437 flat angles C4'-P-C4' energy: -159.034 flat angles P-C4'-P energy: -103.123 tors. eta vs tors. theta energy: -200.978 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -2196.346198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.346198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.715639 (E_RNA) where: Base-Base interactions energy: -1521.596 where: short stacking energy: -638.780 Base-Backbone interact. energy: 5.854 local terms energy: -683.973038 where: bonds (distance) C4'-P energy: -123.910 bonds (distance) P-C4' energy: -133.310 flat angles C4'-P-C4' energy: -157.358 flat angles P-C4'-P energy: -90.201 tors. eta vs tors. theta energy: -179.194 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: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -2102.658895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.658895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.512592 (E_RNA) where: Base-Base interactions energy: -1466.268 where: short stacking energy: -632.280 Base-Backbone interact. energy: -3.502 local terms energy: -635.742912 where: bonds (distance) C4'-P energy: -118.413 bonds (distance) P-C4' energy: -111.607 flat angles C4'-P-C4' energy: -137.050 flat angles P-C4'-P energy: -100.956 tors. eta vs tors. theta energy: -167.718 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -2038.544523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.544523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.986521 (E_RNA) where: Base-Base interactions energy: -1376.565 where: short stacking energy: -582.982 Base-Backbone interact. energy: -1.369 local terms energy: -663.053111 where: bonds (distance) C4'-P energy: -123.905 bonds (distance) P-C4' energy: -135.960 flat angles C4'-P-C4' energy: -146.108 flat angles P-C4'-P energy: -90.361 tors. eta vs tors. theta energy: -166.718 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1974.028638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.028638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.149887 (E_RNA) where: Base-Base interactions energy: -1375.143 where: short stacking energy: -573.299 Base-Backbone interact. energy: 0.942 local terms energy: -603.948747 where: bonds (distance) C4'-P energy: -118.670 bonds (distance) P-C4' energy: -103.099 flat angles C4'-P-C4' energy: -144.333 flat angles P-C4'-P energy: -90.649 tors. eta vs tors. theta energy: -147.197 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1884.460520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.460520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.563603 (E_RNA) where: Base-Base interactions energy: -1338.511 where: short stacking energy: -526.582 Base-Backbone interact. energy: -0.812 local terms energy: -551.240418 where: bonds (distance) C4'-P energy: -96.023 bonds (distance) P-C4' energy: -115.725 flat angles C4'-P-C4' energy: -127.528 flat angles P-C4'-P energy: -74.897 tors. eta vs tors. theta energy: -137.068 Dist. restrs. and SS energy: 6.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2726.750518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2726.750518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.145087 (E_RNA) where: Base-Base interactions energy: -1902.896 where: short stacking energy: -810.256 Base-Backbone interact. energy: -0.513 local terms energy: -825.736452 where: bonds (distance) C4'-P energy: -156.806 bonds (distance) P-C4' energy: -147.869 flat angles C4'-P-C4' energy: -175.018 flat angles P-C4'-P energy: -107.619 tors. eta vs tors. theta energy: -238.424 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: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2613.131211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.131211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.380562 (E_RNA) where: Base-Base interactions energy: -1839.366 where: short stacking energy: -759.363 Base-Backbone interact. energy: -3.720 local terms energy: -772.294627 where: bonds (distance) C4'-P energy: -146.470 bonds (distance) P-C4' energy: -135.731 flat angles C4'-P-C4' energy: -157.892 flat angles P-C4'-P energy: -110.314 tors. eta vs tors. theta energy: -221.887 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2528.971431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.971431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.302140 (E_RNA) where: Base-Base interactions energy: -1760.247 where: short stacking energy: -755.327 Base-Backbone interact. energy: 0.008 local terms energy: -771.063450 where: bonds (distance) C4'-P energy: -133.478 bonds (distance) P-C4' energy: -132.003 flat angles C4'-P-C4' energy: -156.292 flat angles P-C4'-P energy: -119.556 tors. eta vs tors. theta energy: -229.734 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -2408.092279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.092279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.808118 (E_RNA) where: Base-Base interactions energy: -1662.398 where: short stacking energy: -711.039 Base-Backbone interact. energy: -5.149 local terms energy: -742.261160 where: bonds (distance) C4'-P energy: -123.589 bonds (distance) P-C4' energy: -139.434 flat angles C4'-P-C4' energy: -164.557 flat angles P-C4'-P energy: -113.963 tors. eta vs tors. theta energy: -200.718 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -2296.983149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.983149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.707677 (E_RNA) where: Base-Base interactions energy: -1611.351 where: short stacking energy: -681.736 Base-Backbone interact. energy: -1.350 local terms energy: -686.006850 where: bonds (distance) C4'-P energy: -130.186 bonds (distance) P-C4' energy: -127.295 flat angles C4'-P-C4' energy: -148.461 flat angles P-C4'-P energy: -94.206 tors. eta vs tors. theta energy: -185.858 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -2241.120124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.120124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.932686 (E_RNA) where: Base-Base interactions energy: -1554.394 where: short stacking energy: -645.571 Base-Backbone interact. energy: -1.180 local terms energy: -688.359236 where: bonds (distance) C4'-P energy: -122.369 bonds (distance) P-C4' energy: -139.451 flat angles C4'-P-C4' energy: -150.174 flat angles P-C4'-P energy: -97.442 tors. eta vs tors. theta energy: -178.922 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: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -2118.555702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.555702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.104121 (E_RNA) where: Base-Base interactions energy: -1483.363 where: short stacking energy: -610.239 Base-Backbone interact. energy: -3.726 local terms energy: -634.015499 where: bonds (distance) C4'-P energy: -103.019 bonds (distance) P-C4' energy: -143.881 flat angles C4'-P-C4' energy: -137.901 flat angles P-C4'-P energy: -84.646 tors. eta vs tors. theta energy: -164.569 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -2047.233861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.233861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.456057 (E_RNA) where: Base-Base interactions energy: -1436.538 where: short stacking energy: -588.383 Base-Backbone interact. energy: 0.148 local terms energy: -614.065924 where: bonds (distance) C4'-P energy: -117.342 bonds (distance) P-C4' energy: -109.338 flat angles C4'-P-C4' energy: -138.934 flat angles P-C4'-P energy: -92.609 tors. eta vs tors. theta energy: -155.843 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: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1961.229925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.229925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.123167 (E_RNA) where: Base-Base interactions energy: -1348.901 where: short stacking energy: -556.239 Base-Backbone interact. energy: 1.596 local terms energy: -617.818177 where: bonds (distance) C4'-P energy: -131.032 bonds (distance) P-C4' energy: -121.962 flat angles C4'-P-C4' energy: -132.235 flat angles P-C4'-P energy: -85.188 tors. eta vs tors. theta energy: -147.402 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: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1872.372155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.372155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.928422 (E_RNA) where: Base-Base interactions energy: -1316.009 where: short stacking energy: -513.765 Base-Backbone interact. energy: -1.266 local terms energy: -562.652859 where: bonds (distance) C4'-P energy: -108.577 bonds (distance) P-C4' energy: -118.707 flat angles C4'-P-C4' energy: -137.902 flat angles P-C4'-P energy: -62.895 tors. eta vs tors. theta energy: -134.572 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: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2722.937996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.937996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.938593 (E_RNA) where: Base-Base interactions energy: -1901.225 where: short stacking energy: -801.555 Base-Backbone interact. energy: -0.172 local terms energy: -823.542241 where: bonds (distance) C4'-P energy: -140.044 bonds (distance) P-C4' energy: -146.707 flat angles C4'-P-C4' energy: -178.794 flat angles P-C4'-P energy: -118.520 tors. eta vs tors. theta energy: -239.477 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2621.852425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.852425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.507673 (E_RNA) where: Base-Base interactions energy: -1837.287 where: short stacking energy: -752.310 Base-Backbone interact. energy: -6.978 local terms energy: -779.242227 where: bonds (distance) C4'-P energy: -127.880 bonds (distance) P-C4' energy: -161.092 flat angles C4'-P-C4' energy: -162.777 flat angles P-C4'-P energy: -113.114 tors. eta vs tors. theta energy: -214.380 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: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2515.416142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.416142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.429767 (E_RNA) where: Base-Base interactions energy: -1731.008 where: short stacking energy: -740.677 Base-Backbone interact. energy: 2.771 local terms energy: -789.192581 where: bonds (distance) C4'-P energy: -139.034 bonds (distance) P-C4' energy: -148.092 flat angles C4'-P-C4' energy: -171.821 flat angles P-C4'-P energy: -114.328 tors. eta vs tors. theta energy: -215.917 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: 4, replica: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -2457.231829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.231829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.599180 (E_RNA) where: Base-Base interactions energy: -1703.030 where: short stacking energy: -705.014 Base-Backbone interact. energy: -3.710 local terms energy: -752.859416 where: bonds (distance) C4'-P energy: -135.479 bonds (distance) P-C4' energy: -131.006 flat angles C4'-P-C4' energy: -163.856 flat angles P-C4'-P energy: -123.001 tors. eta vs tors. theta energy: -199.517 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: 303 Temperature: 1.100000 Total energy: -2293.094619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.094619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.994903 (E_RNA) where: Base-Base interactions energy: -1609.395 where: short stacking energy: -660.791 Base-Backbone interact. energy: -3.403 local terms energy: -682.196814 where: bonds (distance) C4'-P energy: -129.425 bonds (distance) P-C4' energy: -109.959 flat angles C4'-P-C4' energy: -164.423 flat angles P-C4'-P energy: -101.034 tors. eta vs tors. theta energy: -177.355 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: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -2200.650071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2200.650071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.169142 (E_RNA) where: Base-Base interactions energy: -1525.685 where: short stacking energy: -623.261 Base-Backbone interact. energy: -3.496 local terms energy: -673.987527 where: bonds (distance) C4'-P energy: -144.801 bonds (distance) P-C4' energy: -119.424 flat angles C4'-P-C4' energy: -157.862 flat angles P-C4'-P energy: -93.918 tors. eta vs tors. theta energy: -157.983 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -2146.011294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.011294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.125221 (E_RNA) where: Base-Base interactions energy: -1525.127 where: short stacking energy: -595.762 Base-Backbone interact. energy: -1.333 local terms energy: -622.665045 where: bonds (distance) C4'-P energy: -109.115 bonds (distance) P-C4' energy: -130.000 flat angles C4'-P-C4' energy: -134.685 flat angles P-C4'-P energy: -87.881 tors. eta vs tors. theta energy: -160.984 Dist. restrs. and SS energy: 3.114 (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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -2025.053552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.053552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.471989 (E_RNA) where: Base-Base interactions energy: -1366.399 where: short stacking energy: -568.679 Base-Backbone interact. energy: -1.904 local terms energy: -659.169531 where: bonds (distance) C4'-P energy: -112.916 bonds (distance) P-C4' energy: -146.708 flat angles C4'-P-C4' energy: -147.122 flat angles P-C4'-P energy: -104.448 tors. eta vs tors. theta energy: -147.976 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -2024.899452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.899452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.240314 (E_RNA) where: Base-Base interactions energy: -1405.810 where: short stacking energy: -593.864 Base-Backbone interact. energy: -2.011 local terms energy: -625.419392 where: bonds (distance) C4'-P energy: -115.947 bonds (distance) P-C4' energy: -118.721 flat angles C4'-P-C4' energy: -136.231 flat angles P-C4'-P energy: -96.548 tors. eta vs tors. theta energy: -157.973 Dist. restrs. and SS energy: 8.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1873.873933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.873933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.375345 (E_RNA) where: Base-Base interactions energy: -1357.188 where: short stacking energy: -547.102 Base-Backbone interact. energy: 4.986 local terms energy: -525.174084 where: bonds (distance) C4'-P energy: -99.004 bonds (distance) P-C4' energy: -97.933 flat angles C4'-P-C4' energy: -112.094 flat angles P-C4'-P energy: -79.845 tors. eta vs tors. theta energy: -136.297 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2697.995577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.995577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.526972 (E_RNA) where: Base-Base interactions energy: -1870.379 where: short stacking energy: -783.488 Base-Backbone interact. energy: -2.609 local terms energy: -826.539435 where: bonds (distance) C4'-P energy: -155.867 bonds (distance) P-C4' energy: -153.893 flat angles C4'-P-C4' energy: -168.334 flat angles P-C4'-P energy: -119.784 tors. eta vs tors. theta energy: -228.661 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2635.976372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.976372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.759468 (E_RNA) where: Base-Base interactions energy: -1853.229 where: short stacking energy: -749.887 Base-Backbone interact. energy: -4.887 local terms energy: -779.644262 where: bonds (distance) C4'-P energy: -144.984 bonds (distance) P-C4' energy: -133.782 flat angles C4'-P-C4' energy: -164.599 flat angles P-C4'-P energy: -121.676 tors. eta vs tors. theta energy: -214.604 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2477.212015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.212015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.963127 (E_RNA) where: Base-Base interactions energy: -1726.957 where: short stacking energy: -731.108 Base-Backbone interact. energy: -3.379 local terms energy: -748.627643 where: bonds (distance) C4'-P energy: -141.582 bonds (distance) P-C4' energy: -134.196 flat angles C4'-P-C4' energy: -157.147 flat angles P-C4'-P energy: -99.746 tors. eta vs tors. theta energy: -215.956 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -2437.271227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.271227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.833204 (E_RNA) where: Base-Base interactions energy: -1677.680 where: short stacking energy: -709.128 Base-Backbone interact. energy: -1.846 local terms energy: -760.307474 where: bonds (distance) C4'-P energy: -145.804 bonds (distance) P-C4' energy: -145.187 flat angles C4'-P-C4' energy: -158.942 flat angles P-C4'-P energy: -101.665 tors. eta vs tors. theta energy: -208.708 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -2341.190924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.190924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.859464 (E_RNA) where: Base-Base interactions energy: -1625.141 where: short stacking energy: -683.577 Base-Backbone interact. energy: -3.404 local terms energy: -714.315267 where: bonds (distance) C4'-P energy: -125.336 bonds (distance) P-C4' energy: -141.882 flat angles C4'-P-C4' energy: -161.561 flat angles P-C4'-P energy: -107.300 tors. eta vs tors. theta energy: -178.237 Dist. restrs. and SS energy: 1.669 (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: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -2240.064305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.064305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.344540 (E_RNA) where: Base-Base interactions energy: -1553.745 where: short stacking energy: -662.849 Base-Backbone interact. energy: -3.173 local terms energy: -685.426308 where: bonds (distance) C4'-P energy: -119.159 bonds (distance) P-C4' energy: -134.483 flat angles C4'-P-C4' energy: -142.861 flat angles P-C4'-P energy: -99.327 tors. eta vs tors. theta energy: -189.596 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -2117.703418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.703418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.189507 (E_RNA) where: Base-Base interactions energy: -1442.152 where: short stacking energy: -590.000 Base-Backbone interact. energy: -0.084 local terms energy: -677.953380 where: bonds (distance) C4'-P energy: -132.430 bonds (distance) P-C4' energy: -143.745 flat angles C4'-P-C4' energy: -145.340 flat angles P-C4'-P energy: -102.529 tors. eta vs tors. theta energy: -153.910 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -2046.636532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.636532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.623826 (E_RNA) where: Base-Base interactions energy: -1424.158 where: short stacking energy: -571.491 Base-Backbone interact. energy: 1.096 local terms energy: -626.561042 where: bonds (distance) C4'-P energy: -116.058 bonds (distance) P-C4' energy: -130.595 flat angles C4'-P-C4' energy: -137.948 flat angles P-C4'-P energy: -95.063 tors. eta vs tors. theta energy: -146.897 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1959.156360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.156360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.179942 (E_RNA) where: Base-Base interactions energy: -1399.373 where: short stacking energy: -570.492 Base-Backbone interact. energy: -1.493 local terms energy: -562.314651 where: bonds (distance) C4'-P energy: -93.242 bonds (distance) P-C4' energy: -122.837 flat angles C4'-P-C4' energy: -124.069 flat angles P-C4'-P energy: -79.454 tors. eta vs tors. theta energy: -142.712 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: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1951.983480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.983480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.453365 (E_RNA) where: Base-Base interactions energy: -1359.925 where: short stacking energy: -553.843 Base-Backbone interact. energy: 3.633 local terms energy: -600.161932 where: bonds (distance) C4'-P energy: -130.892 bonds (distance) P-C4' energy: -123.492 flat angles C4'-P-C4' energy: -124.939 flat angles P-C4'-P energy: -69.979 tors. eta vs tors. theta energy: -150.860 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: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2703.603050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.603050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.951596 (E_RNA) where: Base-Base interactions energy: -1855.898 where: short stacking energy: -796.260 Base-Backbone interact. energy: -1.874 local terms energy: -847.180403 where: bonds (distance) C4'-P energy: -167.893 bonds (distance) P-C4' energy: -139.058 flat angles C4'-P-C4' energy: -185.636 flat angles P-C4'-P energy: -119.366 tors. eta vs tors. theta energy: -235.226 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2623.612574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.612574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.120755 (E_RNA) where: Base-Base interactions energy: -1828.692 where: short stacking energy: -751.422 Base-Backbone interact. energy: -3.255 local terms energy: -794.173466 where: bonds (distance) C4'-P energy: -149.312 bonds (distance) P-C4' energy: -153.274 flat angles C4'-P-C4' energy: -175.123 flat angles P-C4'-P energy: -107.838 tors. eta vs tors. theta energy: -208.627 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2502.667295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.667295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.276524 (E_RNA) where: Base-Base interactions energy: -1715.393 where: short stacking energy: -741.346 Base-Backbone interact. energy: -5.643 local terms energy: -784.240675 where: bonds (distance) C4'-P energy: -131.410 bonds (distance) P-C4' energy: -154.824 flat angles C4'-P-C4' energy: -160.929 flat angles P-C4'-P energy: -119.582 tors. eta vs tors. theta energy: -217.496 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -2484.121591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.121591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2485.921015 (E_RNA) where: Base-Base interactions energy: -1723.153 where: short stacking energy: -708.710 Base-Backbone interact. energy: -3.832 local terms energy: -758.936020 where: bonds (distance) C4'-P energy: -128.992 bonds (distance) P-C4' energy: -141.962 flat angles C4'-P-C4' energy: -164.101 flat angles P-C4'-P energy: -117.133 tors. eta vs tors. theta energy: -206.750 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -2320.323555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.323555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.902065 (E_RNA) where: Base-Base interactions energy: -1616.148 where: short stacking energy: -700.161 Base-Backbone interact. energy: -5.600 local terms energy: -700.153758 where: bonds (distance) C4'-P energy: -129.108 bonds (distance) P-C4' energy: -124.716 flat angles C4'-P-C4' energy: -160.051 flat angles P-C4'-P energy: -96.088 tors. eta vs tors. theta energy: -190.191 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -2233.597175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.597175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.371059 (E_RNA) where: Base-Base interactions energy: -1543.383 where: short stacking energy: -669.182 Base-Backbone interact. energy: -2.287 local terms energy: -690.701184 where: bonds (distance) C4'-P energy: -107.116 bonds (distance) P-C4' energy: -146.283 flat angles C4'-P-C4' energy: -151.578 flat angles P-C4'-P energy: -97.709 tors. eta vs tors. theta energy: -188.016 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -2149.759546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.759546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.284649 (E_RNA) where: Base-Base interactions energy: -1488.632 where: short stacking energy: -620.961 Base-Backbone interact. energy: -0.860 local terms energy: -662.793353 where: bonds (distance) C4'-P energy: -114.510 bonds (distance) P-C4' energy: -132.661 flat angles C4'-P-C4' energy: -135.562 flat angles P-C4'-P energy: -102.554 tors. eta vs tors. theta energy: -177.506 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -2046.584651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.584651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.558551 (E_RNA) where: Base-Base interactions energy: -1425.047 where: short stacking energy: -586.989 Base-Backbone interact. energy: 2.672 local terms energy: -628.183304 where: bonds (distance) C4'-P energy: -88.601 bonds (distance) P-C4' energy: -141.542 flat angles C4'-P-C4' energy: -143.827 flat angles P-C4'-P energy: -93.212 tors. eta vs tors. theta energy: -161.002 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: 9, replica: 10 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1977.732109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.732109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.965079 (E_RNA) where: Base-Base interactions energy: -1396.355 where: short stacking energy: -538.417 Base-Backbone interact. energy: -1.707 local terms energy: -583.902612 where: bonds (distance) C4'-P energy: -111.309 bonds (distance) P-C4' energy: -132.152 flat angles C4'-P-C4' energy: -114.249 flat angles P-C4'-P energy: -88.208 tors. eta vs tors. theta energy: -137.985 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: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1902.159121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.159121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.729121 (E_RNA) where: Base-Base interactions energy: -1322.993 where: short stacking energy: -511.577 Base-Backbone interact. energy: 3.367 local terms energy: -586.103213 where: bonds (distance) C4'-P energy: -117.950 bonds (distance) P-C4' energy: -130.368 flat angles C4'-P-C4' energy: -139.658 flat angles P-C4'-P energy: -78.330 tors. eta vs tors. theta energy: -119.797 Dist. restrs. and SS energy: 3.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2657.906161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2657.906161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.958190 (E_RNA) where: Base-Base interactions energy: -1829.111 where: short stacking energy: -780.878 Base-Backbone interact. energy: -3.670 local terms energy: -826.177638 where: bonds (distance) C4'-P energy: -146.818 bonds (distance) P-C4' energy: -154.131 flat angles C4'-P-C4' energy: -177.342 flat angles P-C4'-P energy: -111.634 tors. eta vs tors. theta energy: -236.252 Dist. restrs. and SS energy: 1.052 (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: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2634.483893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.483893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.040579 (E_RNA) where: Base-Base interactions energy: -1833.917 where: short stacking energy: -742.013 Base-Backbone interact. energy: -4.271 local terms energy: -798.851740 where: bonds (distance) C4'-P energy: -145.123 bonds (distance) P-C4' energy: -159.765 flat angles C4'-P-C4' energy: -165.843 flat angles P-C4'-P energy: -106.320 tors. eta vs tors. theta energy: -221.802 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: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -2503.735391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.735391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.692217 (E_RNA) where: Base-Base interactions energy: -1738.629 where: short stacking energy: -722.244 Base-Backbone interact. energy: -3.485 local terms energy: -764.578304 where: bonds (distance) C4'-P energy: -134.864 bonds (distance) P-C4' energy: -139.645 flat angles C4'-P-C4' energy: -169.419 flat angles P-C4'-P energy: -104.219 tors. eta vs tors. theta energy: -216.431 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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -2481.438618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2481.438618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.028417 (E_RNA) where: Base-Base interactions energy: -1746.375 where: short stacking energy: -758.740 Base-Backbone interact. energy: -1.796 local terms energy: -735.857382 where: bonds (distance) C4'-P energy: -142.667 bonds (distance) P-C4' energy: -117.353 flat angles C4'-P-C4' energy: -154.881 flat angles P-C4'-P energy: -104.975 tors. eta vs tors. theta energy: -215.982 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: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -2331.587821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.587821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.271486 (E_RNA) where: Base-Base interactions energy: -1622.282 where: short stacking energy: -683.522 Base-Backbone interact. energy: 3.655 local terms energy: -714.643966 where: bonds (distance) C4'-P energy: -110.692 bonds (distance) P-C4' energy: -143.944 flat angles C4'-P-C4' energy: -159.283 flat angles P-C4'-P energy: -107.870 tors. eta vs tors. theta energy: -192.855 Dist. restrs. and SS energy: 1.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -2210.329941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.329941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.397387 (E_RNA) where: Base-Base interactions energy: -1522.311 where: short stacking energy: -630.768 Base-Backbone interact. energy: -3.803 local terms energy: -686.283413 where: bonds (distance) C4'-P energy: -128.052 bonds (distance) P-C4' energy: -141.398 flat angles C4'-P-C4' energy: -144.078 flat angles P-C4'-P energy: -88.686 tors. eta vs tors. theta energy: -184.070 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -2176.921042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.921042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.447239 (E_RNA) where: Base-Base interactions energy: -1510.484 where: short stacking energy: -627.985 Base-Backbone interact. energy: -4.083 local terms energy: -665.880482 where: bonds (distance) C4'-P energy: -112.640 bonds (distance) P-C4' energy: -144.344 flat angles C4'-P-C4' energy: -140.729 flat angles P-C4'-P energy: -90.395 tors. eta vs tors. theta energy: -177.773 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -2055.035510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.035510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.455165 (E_RNA) where: Base-Base interactions energy: -1420.961 where: short stacking energy: -585.714 Base-Backbone interact. energy: -5.189 local terms energy: -632.304803 where: bonds (distance) C4'-P energy: -125.364 bonds (distance) P-C4' energy: -108.310 flat angles C4'-P-C4' energy: -138.737 flat angles P-C4'-P energy: -98.702 tors. eta vs tors. theta energy: -161.192 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1987.369896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.369896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.799817 (E_RNA) where: Base-Base interactions energy: -1385.888 where: short stacking energy: -581.571 Base-Backbone interact. energy: 4.555 local terms energy: -610.466108 where: bonds (distance) C4'-P energy: -113.810 bonds (distance) P-C4' energy: -130.160 flat angles C4'-P-C4' energy: -142.211 flat angles P-C4'-P energy: -71.719 tors. eta vs tors. theta energy: -152.567 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: 10 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1883.736939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.736939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.312984 (E_RNA) where: Base-Base interactions energy: -1338.509 where: short stacking energy: -545.100 Base-Backbone interact. energy: -2.768 local terms energy: -545.036223 where: bonds (distance) C4'-P energy: -118.283 bonds (distance) P-C4' energy: -108.853 flat angles C4'-P-C4' energy: -103.647 flat angles P-C4'-P energy: -84.679 tors. eta vs tors. theta energy: -129.575 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2689.929774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.929774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.939160 (E_RNA) where: Base-Base interactions energy: -1856.901 where: short stacking energy: -788.972 Base-Backbone interact. energy: -4.043 local terms energy: -829.995857 where: bonds (distance) C4'-P energy: -156.394 bonds (distance) P-C4' energy: -132.693 flat angles C4'-P-C4' energy: -175.675 flat angles P-C4'-P energy: -132.212 tors. eta vs tors. theta energy: -233.022 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2650.917995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2650.917995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2654.453101 (E_RNA) where: Base-Base interactions energy: -1871.500 where: short stacking energy: -764.868 Base-Backbone interact. energy: -11.033 local terms energy: -771.919990 where: bonds (distance) C4'-P energy: -142.022 bonds (distance) P-C4' energy: -138.259 flat angles C4'-P-C4' energy: -172.513 flat angles P-C4'-P energy: -105.626 tors. eta vs tors. theta energy: -213.499 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2514.667000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.667000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.750414 (E_RNA) where: Base-Base interactions energy: -1752.504 where: short stacking energy: -718.250 Base-Backbone interact. energy: -1.909 local terms energy: -763.337633 where: bonds (distance) C4'-P energy: -122.353 bonds (distance) P-C4' energy: -153.346 flat angles C4'-P-C4' energy: -166.886 flat angles P-C4'-P energy: -111.922 tors. eta vs tors. theta energy: -208.831 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: 4, replica: 4 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2465.715485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.715485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.923607 (E_RNA) where: Base-Base interactions energy: -1705.561 where: short stacking energy: -690.489 Base-Backbone interact. energy: -4.833 local terms energy: -760.530100 where: bonds (distance) C4'-P energy: -146.420 bonds (distance) P-C4' energy: -145.005 flat angles C4'-P-C4' energy: -154.990 flat angles P-C4'-P energy: -100.535 tors. eta vs tors. theta energy: -213.580 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -2360.011159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.011159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.905974 (E_RNA) where: Base-Base interactions energy: -1635.419 where: short stacking energy: -682.160 Base-Backbone interact. energy: -0.809 local terms energy: -728.678734 where: bonds (distance) C4'-P energy: -145.141 bonds (distance) P-C4' energy: -130.023 flat angles C4'-P-C4' energy: -153.247 flat angles P-C4'-P energy: -102.140 tors. eta vs tors. theta energy: -198.127 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -2206.411786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.411786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.203367 (E_RNA) where: Base-Base interactions energy: -1549.895 where: short stacking energy: -607.617 Base-Backbone interact. energy: -2.865 local terms energy: -656.442744 where: bonds (distance) C4'-P energy: -127.101 bonds (distance) P-C4' energy: -114.569 flat angles C4'-P-C4' energy: -159.873 flat angles P-C4'-P energy: -87.364 tors. eta vs tors. theta energy: -167.536 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -2154.695241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.695241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.845722 (E_RNA) where: Base-Base interactions energy: -1497.874 where: short stacking energy: -627.302 Base-Backbone interact. energy: -1.021 local terms energy: -657.950562 where: bonds (distance) C4'-P energy: -117.932 bonds (distance) P-C4' energy: -113.093 flat angles C4'-P-C4' energy: -149.732 flat angles P-C4'-P energy: -90.465 tors. eta vs tors. theta energy: -186.729 Dist. restrs. and SS energy: 2.150 (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: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -2055.068353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.068353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.179118 (E_RNA) where: Base-Base interactions energy: -1442.101 where: short stacking energy: -582.138 Base-Backbone interact. energy: -5.184 local terms energy: -609.894564 where: bonds (distance) C4'-P energy: -113.079 bonds (distance) P-C4' energy: -119.852 flat angles C4'-P-C4' energy: -130.517 flat angles P-C4'-P energy: -82.208 tors. eta vs tors. theta energy: -164.239 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -2050.104839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.104839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.453299 (E_RNA) where: Base-Base interactions energy: -1456.804 where: short stacking energy: -588.950 Base-Backbone interact. energy: -2.939 local terms energy: -593.709482 where: bonds (distance) C4'-P energy: -107.450 bonds (distance) P-C4' energy: -129.497 flat angles C4'-P-C4' energy: -142.152 flat angles P-C4'-P energy: -62.952 tors. eta vs tors. theta energy: -151.659 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: 10 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1886.345189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.345189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.584337 (E_RNA) where: Base-Base interactions energy: -1355.770 where: short stacking energy: -544.530 Base-Backbone interact. energy: 3.733 local terms energy: -537.547425 where: bonds (distance) C4'-P energy: -97.023 bonds (distance) P-C4' energy: -105.322 flat angles C4'-P-C4' energy: -119.723 flat angles P-C4'-P energy: -86.803 tors. eta vs tors. theta energy: -128.677 Dist. restrs. and SS energy: 3.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2701.000071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.000071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.004909 (E_RNA) where: Base-Base interactions energy: -1878.335 where: short stacking energy: -739.841 Base-Backbone interact. energy: -6.442 local terms energy: -821.228119 where: bonds (distance) C4'-P energy: -159.586 bonds (distance) P-C4' energy: -148.882 flat angles C4'-P-C4' energy: -176.302 flat angles P-C4'-P energy: -116.838 tors. eta vs tors. theta energy: -219.620 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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2638.592931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.592931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.139443 (E_RNA) where: Base-Base interactions energy: -1837.730 where: short stacking energy: -784.641 Base-Backbone interact. energy: -2.132 local terms energy: -801.277794 where: bonds (distance) C4'-P energy: -151.380 bonds (distance) P-C4' energy: -136.236 flat angles C4'-P-C4' energy: -176.680 flat angles P-C4'-P energy: -117.078 tors. eta vs tors. theta energy: -219.904 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: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2539.809298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.809298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.031130 (E_RNA) where: Base-Base interactions energy: -1780.050 where: short stacking energy: -734.309 Base-Backbone interact. energy: -2.944 local terms energy: -760.037633 where: bonds (distance) C4'-P energy: -144.449 bonds (distance) P-C4' energy: -132.713 flat angles C4'-P-C4' energy: -166.016 flat angles P-C4'-P energy: -106.526 tors. eta vs tors. theta energy: -210.333 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: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -2364.780349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.780349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.408565 (E_RNA) where: Base-Base interactions energy: -1639.924 where: short stacking energy: -680.534 Base-Backbone interact. energy: -3.229 local terms energy: -723.255392 where: bonds (distance) C4'-P energy: -124.469 bonds (distance) P-C4' energy: -134.318 flat angles C4'-P-C4' energy: -168.437 flat angles P-C4'-P energy: -100.584 tors. eta vs tors. theta energy: -195.448 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -2333.839845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.839845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.000622 (E_RNA) where: Base-Base interactions energy: -1626.641 where: short stacking energy: -656.020 Base-Backbone interact. energy: -0.823 local terms energy: -707.536511 where: bonds (distance) C4'-P energy: -132.241 bonds (distance) P-C4' energy: -139.525 flat angles C4'-P-C4' energy: -146.355 flat angles P-C4'-P energy: -99.761 tors. eta vs tors. theta energy: -189.654 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -2246.668713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.668713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.717956 (E_RNA) where: Base-Base interactions energy: -1553.832 where: short stacking energy: -631.403 Base-Backbone interact. energy: -1.415 local terms energy: -693.470301 where: bonds (distance) C4'-P energy: -116.914 bonds (distance) P-C4' energy: -142.377 flat angles C4'-P-C4' energy: -151.003 flat angles P-C4'-P energy: -107.257 tors. eta vs tors. theta energy: -175.918 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -2134.126610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.126610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.629626 (E_RNA) where: Base-Base interactions energy: -1474.111 where: short stacking energy: -623.746 Base-Backbone interact. energy: -4.063 local terms energy: -658.456120 where: bonds (distance) C4'-P energy: -113.404 bonds (distance) P-C4' energy: -116.333 flat angles C4'-P-C4' energy: -153.587 flat angles P-C4'-P energy: -97.062 tors. eta vs tors. theta energy: -178.069 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: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -2083.452434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.452434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.275116 (E_RNA) where: Base-Base interactions energy: -1444.269 where: short stacking energy: -603.216 Base-Backbone interact. energy: 0.424 local terms energy: -642.430799 where: bonds (distance) C4'-P energy: -123.628 bonds (distance) P-C4' energy: -115.552 flat angles C4'-P-C4' energy: -126.099 flat angles P-C4'-P energy: -106.800 tors. eta vs tors. theta energy: -170.353 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: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -2026.968008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.968008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.067959 (E_RNA) where: Base-Base interactions energy: -1402.350 where: short stacking energy: -577.295 Base-Backbone interact. energy: -2.216 local terms energy: -625.501536 where: bonds (distance) C4'-P energy: -112.701 bonds (distance) P-C4' energy: -118.643 flat angles C4'-P-C4' energy: -140.096 flat angles P-C4'-P energy: -92.542 tors. eta vs tors. theta energy: -161.519 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1949.983346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.983346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.068822 (E_RNA) where: Base-Base interactions energy: -1362.642 where: short stacking energy: -539.886 Base-Backbone interact. energy: 2.763 local terms energy: -593.189348 where: bonds (distance) C4'-P energy: -123.056 bonds (distance) P-C4' energy: -123.276 flat angles C4'-P-C4' energy: -121.388 flat angles P-C4'-P energy: -85.942 tors. eta vs tors. theta energy: -139.528 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: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2699.638724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.638724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.437362 (E_RNA) where: Base-Base interactions energy: -1894.100 where: short stacking energy: -790.293 Base-Backbone interact. energy: -4.461 local terms energy: -804.876724 where: bonds (distance) C4'-P energy: -156.663 bonds (distance) P-C4' energy: -146.752 flat angles C4'-P-C4' energy: -171.601 flat angles P-C4'-P energy: -110.333 tors. eta vs tors. theta energy: -219.528 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: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2642.886885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.886885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.538663 (E_RNA) where: Base-Base interactions energy: -1852.289 where: short stacking energy: -776.548 Base-Backbone interact. energy: -5.547 local terms energy: -786.702691 where: bonds (distance) C4'-P energy: -141.772 bonds (distance) P-C4' energy: -150.587 flat angles C4'-P-C4' energy: -168.605 flat angles P-C4'-P energy: -100.245 tors. eta vs tors. theta energy: -225.494 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2527.169283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2527.169283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.210245 (E_RNA) where: Base-Base interactions energy: -1776.533 where: short stacking energy: -746.544 Base-Backbone interact. energy: -3.251 local terms energy: -755.426493 where: bonds (distance) C4'-P energy: -129.354 bonds (distance) P-C4' energy: -136.066 flat angles C4'-P-C4' energy: -165.041 flat angles P-C4'-P energy: -110.045 tors. eta vs tors. theta energy: -214.921 Dist. restrs. and SS energy: 8.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -2425.167307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.167307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.576767 (E_RNA) where: Base-Base interactions energy: -1663.908 where: short stacking energy: -668.878 Base-Backbone interact. energy: 0.698 local terms energy: -763.366051 where: bonds (distance) C4'-P energy: -135.725 bonds (distance) P-C4' energy: -156.605 flat angles C4'-P-C4' energy: -161.199 flat angles P-C4'-P energy: -103.001 tors. eta vs tors. theta energy: -206.836 Dist. restrs. and SS energy: 1.409 (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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -2321.360049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.360049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2323.872078 (E_RNA) where: Base-Base interactions energy: -1620.466 where: short stacking energy: -667.952 Base-Backbone interact. energy: 3.190 local terms energy: -706.596494 where: bonds (distance) C4'-P energy: -132.250 bonds (distance) P-C4' energy: -133.029 flat angles C4'-P-C4' energy: -158.909 flat angles P-C4'-P energy: -93.196 tors. eta vs tors. theta energy: -189.213 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -2243.150234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2243.150234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2245.148434 (E_RNA) where: Base-Base interactions energy: -1549.078 where: short stacking energy: -657.272 Base-Backbone interact. energy: -2.661 local terms energy: -693.409150 where: bonds (distance) C4'-P energy: -131.381 bonds (distance) P-C4' energy: -132.704 flat angles C4'-P-C4' energy: -153.995 flat angles P-C4'-P energy: -86.549 tors. eta vs tors. theta energy: -188.780 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -2147.921148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.921148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.708658 (E_RNA) where: Base-Base interactions energy: -1499.733 where: short stacking energy: -626.801 Base-Backbone interact. energy: -4.274 local terms energy: -647.701832 where: bonds (distance) C4'-P energy: -125.723 bonds (distance) P-C4' energy: -127.370 flat angles C4'-P-C4' energy: -135.919 flat angles P-C4'-P energy: -101.198 tors. eta vs tors. theta energy: -157.491 Dist. restrs. and SS energy: 3.788 (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: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -2043.907051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.907051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.392695 (E_RNA) where: Base-Base interactions energy: -1440.503 where: short stacking energy: -592.099 Base-Backbone interact. energy: -5.544 local terms energy: -600.345504 where: bonds (distance) C4'-P energy: -106.958 bonds (distance) P-C4' energy: -101.417 flat angles C4'-P-C4' energy: -146.710 flat angles P-C4'-P energy: -86.510 tors. eta vs tors. theta energy: -158.751 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -2035.469856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.469856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.719466 (E_RNA) where: Base-Base interactions energy: -1415.686 where: short stacking energy: -593.903 Base-Backbone interact. energy: -1.911 local terms energy: -621.122346 where: bonds (distance) C4'-P energy: -108.105 bonds (distance) P-C4' energy: -125.712 flat angles C4'-P-C4' energy: -134.863 flat angles P-C4'-P energy: -92.497 tors. eta vs tors. theta energy: -159.946 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: 10, replica: 10 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1872.530425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.530425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.932146 (E_RNA) where: Base-Base interactions energy: -1327.996 where: short stacking energy: -520.830 Base-Backbone interact. energy: -2.485 local terms energy: -546.450672 where: bonds (distance) C4'-P energy: -112.092 bonds (distance) P-C4' energy: -82.651 flat angles C4'-P-C4' energy: -125.771 flat angles P-C4'-P energy: -92.261 tors. eta vs tors. theta energy: -133.676 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2711.487882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.487882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.232711 (E_RNA) where: Base-Base interactions energy: -1881.876 where: short stacking energy: -771.668 Base-Backbone interact. energy: -6.248 local terms energy: -825.109057 where: bonds (distance) C4'-P energy: -140.835 bonds (distance) P-C4' energy: -161.107 flat angles C4'-P-C4' energy: -176.935 flat angles P-C4'-P energy: -116.386 tors. eta vs tors. theta energy: -229.846 Dist. restrs. and SS energy: 1.745 (S_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: 310 Temperature: 0.950000 Total energy: -2614.441868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.441868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.369735 (E_RNA) where: Base-Base interactions energy: -1816.420 where: short stacking energy: -757.790 Base-Backbone interact. energy: -1.435 local terms energy: -798.514949 where: bonds (distance) C4'-P energy: -145.844 bonds (distance) P-C4' energy: -154.353 flat angles C4'-P-C4' energy: -173.625 flat angles P-C4'-P energy: -112.146 tors. eta vs tors. theta energy: -212.546 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: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2537.392150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.392150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.499411 (E_RNA) where: Base-Base interactions energy: -1804.942 where: short stacking energy: -741.551 Base-Backbone interact. energy: -2.671 local terms energy: -734.886944 where: bonds (distance) C4'-P energy: -147.623 bonds (distance) P-C4' energy: -108.249 flat angles C4'-P-C4' energy: -169.595 flat angles P-C4'-P energy: -93.916 tors. eta vs tors. theta energy: -215.504 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: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -2431.399380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2431.399380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.270017 (E_RNA) where: Base-Base interactions energy: -1697.838 where: short stacking energy: -686.442 Base-Backbone interact. energy: 0.142 local terms energy: -735.574551 where: bonds (distance) C4'-P energy: -126.483 bonds (distance) P-C4' energy: -145.073 flat angles C4'-P-C4' energy: -152.109 flat angles P-C4'-P energy: -115.922 tors. eta vs tors. theta energy: -195.987 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -2375.973033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2375.973033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.249822 (E_RNA) where: Base-Base interactions energy: -1659.857 where: short stacking energy: -705.755 Base-Backbone interact. energy: -0.853 local terms energy: -717.539665 where: bonds (distance) C4'-P energy: -123.928 bonds (distance) P-C4' energy: -120.631 flat angles C4'-P-C4' energy: -159.522 flat angles P-C4'-P energy: -97.231 tors. eta vs tors. theta energy: -216.227 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -2231.292207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2231.292207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.288448 (E_RNA) where: Base-Base interactions energy: -1533.838 where: short stacking energy: -656.934 Base-Backbone interact. energy: 5.538 local terms energy: -704.988428 where: bonds (distance) C4'-P energy: -137.279 bonds (distance) P-C4' energy: -142.946 flat angles C4'-P-C4' energy: -148.713 flat angles P-C4'-P energy: -88.567 tors. eta vs tors. theta energy: -187.483 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -2105.724014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.724014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.706584 (E_RNA) where: Base-Base interactions energy: -1437.009 where: short stacking energy: -574.889 Base-Backbone interact. energy: -5.069 local terms energy: -668.628739 where: bonds (distance) C4'-P energy: -129.658 bonds (distance) P-C4' energy: -137.660 flat angles C4'-P-C4' energy: -128.784 flat angles P-C4'-P energy: -111.794 tors. eta vs tors. theta energy: -160.733 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: 8, replica: 9 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -2046.036887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.036887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.021195 (E_RNA) where: Base-Base interactions energy: -1447.860 where: short stacking energy: -584.802 Base-Backbone interact. energy: 0.010 local terms energy: -600.171229 where: bonds (distance) C4'-P energy: -106.874 bonds (distance) P-C4' energy: -121.277 flat angles C4'-P-C4' energy: -138.065 flat angles P-C4'-P energy: -83.127 tors. eta vs tors. theta energy: -150.828 Dist. restrs. and SS energy: 1.984 (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: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -2030.788201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.788201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.034496 (E_RNA) where: Base-Base interactions energy: -1440.036 where: short stacking energy: -593.150 Base-Backbone interact. energy: 2.728 local terms energy: -599.726269 where: bonds (distance) C4'-P energy: -94.166 bonds (distance) P-C4' energy: -109.647 flat angles C4'-P-C4' energy: -147.216 flat angles P-C4'-P energy: -84.798 tors. eta vs tors. theta energy: -163.900 Dist. restrs. and SS energy: 6.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1861.128305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.128305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.953024 (E_RNA) where: Base-Base interactions energy: -1287.843 where: short stacking energy: -515.429 Base-Backbone interact. energy: 3.313 local terms energy: -581.423096 where: bonds (distance) C4'-P energy: -121.393 bonds (distance) P-C4' energy: -106.527 flat angles C4'-P-C4' energy: -127.412 flat angles P-C4'-P energy: -88.628 tors. eta vs tors. theta energy: -137.463 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2687.368864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.368864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.439318 (E_RNA) where: Base-Base interactions energy: -1895.610 where: short stacking energy: -807.483 Base-Backbone interact. energy: -3.117 local terms energy: -789.712898 where: bonds (distance) C4'-P energy: -142.625 bonds (distance) P-C4' energy: -141.311 flat angles C4'-P-C4' energy: -177.921 flat angles P-C4'-P energy: -111.404 tors. eta vs tors. theta energy: -216.452 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2580.042881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.042881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2582.573476 (E_RNA) where: Base-Base interactions energy: -1797.928 where: short stacking energy: -755.341 Base-Backbone interact. energy: -5.420 local terms energy: -779.225385 where: bonds (distance) C4'-P energy: -128.527 bonds (distance) P-C4' energy: -145.698 flat angles C4'-P-C4' energy: -168.814 flat angles P-C4'-P energy: -117.352 tors. eta vs tors. theta energy: -218.834 Dist. restrs. and SS energy: 2.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2549.564544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2549.564544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2554.886398 (E_RNA) where: Base-Base interactions energy: -1788.213 where: short stacking energy: -750.311 Base-Backbone interact. energy: 1.271 local terms energy: -767.944196 where: bonds (distance) C4'-P energy: -137.762 bonds (distance) P-C4' energy: -135.837 flat angles C4'-P-C4' energy: -173.303 flat angles P-C4'-P energy: -104.935 tors. eta vs tors. theta energy: -216.106 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -2411.215525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.215525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.913193 (E_RNA) where: Base-Base interactions energy: -1688.285 where: short stacking energy: -705.425 Base-Backbone interact. energy: -4.059 local terms energy: -722.569425 where: bonds (distance) C4'-P energy: -108.026 bonds (distance) P-C4' energy: -146.635 flat angles C4'-P-C4' energy: -152.975 flat angles P-C4'-P energy: -111.848 tors. eta vs tors. theta energy: -203.084 Dist. restrs. and SS energy: 3.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -2361.906947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.906947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.204119 (E_RNA) where: Base-Base interactions energy: -1625.574 where: short stacking energy: -668.121 Base-Backbone interact. energy: -1.760 local terms energy: -736.870261 where: bonds (distance) C4'-P energy: -133.309 bonds (distance) P-C4' energy: -151.495 flat angles C4'-P-C4' energy: -162.385 flat angles P-C4'-P energy: -100.820 tors. eta vs tors. theta energy: -188.861 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -2230.661905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.661905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2234.046561 (E_RNA) where: Base-Base interactions energy: -1532.903 where: short stacking energy: -655.098 Base-Backbone interact. energy: -1.094 local terms energy: -700.049712 where: bonds (distance) C4'-P energy: -120.304 bonds (distance) P-C4' energy: -143.834 flat angles C4'-P-C4' energy: -160.704 flat angles P-C4'-P energy: -104.686 tors. eta vs tors. theta energy: -170.521 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -2148.369999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.369999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.064938 (E_RNA) where: Base-Base interactions energy: -1476.572 where: short stacking energy: -594.345 Base-Backbone interact. energy: -6.025 local terms energy: -668.468162 where: bonds (distance) C4'-P energy: -143.963 bonds (distance) P-C4' energy: -131.617 flat angles C4'-P-C4' energy: -135.638 flat angles P-C4'-P energy: -100.644 tors. eta vs tors. theta energy: -156.607 Dist. restrs. and SS energy: 2.695 (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: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -2071.307299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.307299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.423706 (E_RNA) where: Base-Base interactions energy: -1436.404 where: short stacking energy: -591.978 Base-Backbone interact. energy: 2.742 local terms energy: -640.762003 where: bonds (distance) C4'-P energy: -97.525 bonds (distance) P-C4' energy: -133.576 flat angles C4'-P-C4' energy: -148.207 flat angles P-C4'-P energy: -98.590 tors. eta vs tors. theta energy: -162.865 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -2041.199317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.199317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.879746 (E_RNA) where: Base-Base interactions energy: -1416.877 where: short stacking energy: -576.639 Base-Backbone interact. energy: -2.949 local terms energy: -628.053994 where: bonds (distance) C4'-P energy: -123.706 bonds (distance) P-C4' energy: -123.209 flat angles C4'-P-C4' energy: -139.094 flat angles P-C4'-P energy: -80.995 tors. eta vs tors. theta energy: -161.049 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: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1852.939991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.939991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.183464 (E_RNA) where: Base-Base interactions energy: -1297.884 where: short stacking energy: -516.146 Base-Backbone interact. energy: -2.466 local terms energy: -554.833515 where: bonds (distance) C4'-P energy: -110.297 bonds (distance) P-C4' energy: -110.648 flat angles C4'-P-C4' energy: -137.375 flat angles P-C4'-P energy: -75.002 tors. eta vs tors. theta energy: -121.510 Dist. restrs. and SS energy: 2.243 (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: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2685.236104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.236104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.915544 (E_RNA) where: Base-Base interactions energy: -1895.542 where: short stacking energy: -799.840 Base-Backbone interact. energy: -5.949 local terms energy: -785.423674 where: bonds (distance) C4'-P energy: -148.877 bonds (distance) P-C4' energy: -144.888 flat angles C4'-P-C4' energy: -163.945 flat angles P-C4'-P energy: -105.335 tors. eta vs tors. theta energy: -222.379 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2580.949161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2580.949161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.388258 (E_RNA) where: Base-Base interactions energy: -1791.211 where: short stacking energy: -741.476 Base-Backbone interact. energy: -0.724 local terms energy: -791.453696 where: bonds (distance) C4'-P energy: -136.000 bonds (distance) P-C4' energy: -149.156 flat angles C4'-P-C4' energy: -175.384 flat angles P-C4'-P energy: -113.314 tors. eta vs tors. theta energy: -217.599 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: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2553.748408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.748408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.320319 (E_RNA) where: Base-Base interactions energy: -1766.606 where: short stacking energy: -747.965 Base-Backbone interact. energy: -2.702 local terms energy: -786.011795 where: bonds (distance) C4'-P energy: -145.085 bonds (distance) P-C4' energy: -155.435 flat angles C4'-P-C4' energy: -154.465 flat angles P-C4'-P energy: -116.036 tors. eta vs tors. theta energy: -214.991 Dist. restrs. and SS energy: 1.572 (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: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -2445.988770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.988770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.599905 (E_RNA) where: Base-Base interactions energy: -1696.849 where: short stacking energy: -705.343 Base-Backbone interact. energy: -1.410 local terms energy: -749.341044 where: bonds (distance) C4'-P energy: -133.160 bonds (distance) P-C4' energy: -148.379 flat angles C4'-P-C4' energy: -150.566 flat angles P-C4'-P energy: -106.416 tors. eta vs tors. theta energy: -210.821 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -2358.465532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.465532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.671919 (E_RNA) where: Base-Base interactions energy: -1642.629 where: short stacking energy: -678.468 Base-Backbone interact. energy: -3.284 local terms energy: -714.759049 where: bonds (distance) C4'-P energy: -121.952 bonds (distance) P-C4' energy: -145.729 flat angles C4'-P-C4' energy: -138.360 flat angles P-C4'-P energy: -110.103 tors. eta vs tors. theta energy: -198.615 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: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -2220.797013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.797013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.410047 (E_RNA) where: Base-Base interactions energy: -1561.100 where: short stacking energy: -649.797 Base-Backbone interact. energy: -1.805 local terms energy: -660.504994 where: bonds (distance) C4'-P energy: -118.229 bonds (distance) P-C4' energy: -130.594 flat angles C4'-P-C4' energy: -146.212 flat angles P-C4'-P energy: -82.923 tors. eta vs tors. theta energy: -182.547 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -2162.393132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.393132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.967187 (E_RNA) where: Base-Base interactions energy: -1518.581 where: short stacking energy: -644.820 Base-Backbone interact. energy: 2.161 local terms energy: -648.547001 where: bonds (distance) C4'-P energy: -129.809 bonds (distance) P-C4' energy: -122.760 flat angles C4'-P-C4' energy: -137.678 flat angles P-C4'-P energy: -87.620 tors. eta vs tors. theta energy: -170.680 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: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -2148.803404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.803404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.062763 (E_RNA) where: Base-Base interactions energy: -1496.282 where: short stacking energy: -614.484 Base-Backbone interact. energy: -2.202 local terms energy: -652.579582 where: bonds (distance) C4'-P energy: -125.527 bonds (distance) P-C4' energy: -113.047 flat angles C4'-P-C4' energy: -147.039 flat angles P-C4'-P energy: -89.585 tors. eta vs tors. theta energy: -177.381 Dist. restrs. and SS energy: 2.259 (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: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -2015.916175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.916175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.416375 (E_RNA) where: Base-Base interactions energy: -1410.605 where: short stacking energy: -579.503 Base-Backbone interact. energy: 4.131 local terms energy: -615.942365 where: bonds (distance) C4'-P energy: -117.303 bonds (distance) P-C4' energy: -122.015 flat angles C4'-P-C4' energy: -137.879 flat angles P-C4'-P energy: -85.943 tors. eta vs tors. theta energy: -152.802 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1904.041713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.041713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.459498 (E_RNA) where: Base-Base interactions energy: -1319.297 where: short stacking energy: -545.495 Base-Backbone interact. energy: -2.343 local terms energy: -590.818928 where: bonds (distance) C4'-P energy: -110.611 bonds (distance) P-C4' energy: -114.899 flat angles C4'-P-C4' energy: -147.236 flat angles P-C4'-P energy: -68.715 tors. eta vs tors. theta energy: -149.358 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: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2683.672496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2683.672496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.402695 (E_RNA) where: Base-Base interactions energy: -1857.413 where: short stacking energy: -793.092 Base-Backbone interact. energy: -3.678 local terms energy: -826.311832 where: bonds (distance) C4'-P energy: -153.804 bonds (distance) P-C4' energy: -142.446 flat angles C4'-P-C4' energy: -178.934 flat angles P-C4'-P energy: -118.158 tors. eta vs tors. theta energy: -232.970 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2618.199181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.199181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.916299 (E_RNA) where: Base-Base interactions energy: -1808.320 where: short stacking energy: -748.796 Base-Backbone interact. energy: -5.685 local terms energy: -805.910772 where: bonds (distance) C4'-P energy: -151.413 bonds (distance) P-C4' energy: -158.189 flat angles C4'-P-C4' energy: -155.016 flat angles P-C4'-P energy: -116.353 tors. eta vs tors. theta energy: -224.940 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: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2545.623802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.623802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.479297 (E_RNA) where: Base-Base interactions energy: -1767.313 where: short stacking energy: -749.937 Base-Backbone interact. energy: -3.904 local terms energy: -777.262239 where: bonds (distance) C4'-P energy: -144.142 bonds (distance) P-C4' energy: -149.529 flat angles C4'-P-C4' energy: -154.072 flat angles P-C4'-P energy: -106.963 tors. eta vs tors. theta energy: -222.556 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -2407.573240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.573240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.390333 (E_RNA) where: Base-Base interactions energy: -1672.594 where: short stacking energy: -700.937 Base-Backbone interact. energy: -3.198 local terms energy: -734.598213 where: bonds (distance) C4'-P energy: -128.828 bonds (distance) P-C4' energy: -132.700 flat angles C4'-P-C4' energy: -174.794 flat angles P-C4'-P energy: -98.840 tors. eta vs tors. theta energy: -199.436 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -2353.143427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.143427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.370491 (E_RNA) where: Base-Base interactions energy: -1631.446 where: short stacking energy: -666.914 Base-Backbone interact. energy: -2.167 local terms energy: -721.757041 where: bonds (distance) C4'-P energy: -145.254 bonds (distance) P-C4' energy: -131.689 flat angles C4'-P-C4' energy: -160.283 flat angles P-C4'-P energy: -98.921 tors. eta vs tors. theta energy: -185.609 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -2171.569138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.569138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.127107 (E_RNA) where: Base-Base interactions energy: -1495.524 where: short stacking energy: -617.660 Base-Backbone interact. energy: -3.755 local terms energy: -673.847906 where: bonds (distance) C4'-P energy: -127.255 bonds (distance) P-C4' energy: -145.783 flat angles C4'-P-C4' energy: -150.004 flat angles P-C4'-P energy: -84.436 tors. eta vs tors. theta energy: -166.370 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -2159.184991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2159.184991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.540276 (E_RNA) where: Base-Base interactions energy: -1545.342 where: short stacking energy: -625.186 Base-Backbone interact. energy: -2.336 local terms energy: -612.861972 where: bonds (distance) C4'-P energy: -123.961 bonds (distance) P-C4' energy: -106.222 flat angles C4'-P-C4' energy: -147.313 flat angles P-C4'-P energy: -60.930 tors. eta vs tors. theta energy: -174.436 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -2139.135918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.135918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.412332 (E_RNA) where: Base-Base interactions energy: -1494.434 where: short stacking energy: -623.435 Base-Backbone interact. energy: 5.470 local terms energy: -652.448199 where: bonds (distance) C4'-P energy: -140.059 bonds (distance) P-C4' energy: -110.437 flat angles C4'-P-C4' energy: -137.260 flat angles P-C4'-P energy: -85.810 tors. eta vs tors. theta energy: -178.883 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: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -2011.893414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.893414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.272431 (E_RNA) where: Base-Base interactions energy: -1428.020 where: short stacking energy: -586.218 Base-Backbone interact. energy: 2.611 local terms energy: -588.863103 where: bonds (distance) C4'-P energy: -112.054 bonds (distance) P-C4' energy: -119.164 flat angles C4'-P-C4' energy: -128.747 flat angles P-C4'-P energy: -81.280 tors. eta vs tors. theta energy: -147.619 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: 10, replica: 10 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1906.258781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.258781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.901167 (E_RNA) where: Base-Base interactions energy: -1342.532 where: short stacking energy: -539.946 Base-Backbone interact. energy: -1.081 local terms energy: -566.288022 where: bonds (distance) C4'-P energy: -117.047 bonds (distance) P-C4' energy: -107.021 flat angles C4'-P-C4' energy: -131.589 flat angles P-C4'-P energy: -77.883 tors. eta vs tors. theta energy: -132.749 Dist. restrs. and SS energy: 3.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2668.882210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2668.882210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.141435 (E_RNA) where: Base-Base interactions energy: -1848.395 where: short stacking energy: -806.257 Base-Backbone interact. energy: -1.223 local terms energy: -821.523232 where: bonds (distance) C4'-P energy: -147.610 bonds (distance) P-C4' energy: -152.641 flat angles C4'-P-C4' energy: -178.663 flat angles P-C4'-P energy: -111.854 tors. eta vs tors. theta energy: -230.755 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2587.798835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.798835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2590.712569 (E_RNA) where: Base-Base interactions energy: -1783.751 where: short stacking energy: -762.023 Base-Backbone interact. energy: -4.027 local terms energy: -802.933872 where: bonds (distance) C4'-P energy: -143.842 bonds (distance) P-C4' energy: -147.544 flat angles C4'-P-C4' energy: -179.876 flat angles P-C4'-P energy: -104.582 tors. eta vs tors. theta energy: -227.090 Dist. restrs. and SS energy: 2.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2555.427474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2555.427474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.702346 (E_RNA) where: Base-Base interactions energy: -1775.501 where: short stacking energy: -737.152 Base-Backbone interact. energy: -0.126 local terms energy: -781.074767 where: bonds (distance) C4'-P energy: -153.023 bonds (distance) P-C4' energy: -131.792 flat angles C4'-P-C4' energy: -161.687 flat angles P-C4'-P energy: -106.716 tors. eta vs tors. theta energy: -227.856 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -2394.240927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.240927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.282318 (E_RNA) where: Base-Base interactions energy: -1654.985 where: short stacking energy: -689.642 Base-Backbone interact. energy: -3.374 local terms energy: -737.923374 where: bonds (distance) C4'-P energy: -142.219 bonds (distance) P-C4' energy: -138.740 flat angles C4'-P-C4' energy: -156.996 flat angles P-C4'-P energy: -102.047 tors. eta vs tors. theta energy: -197.921 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: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -2328.533647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.533647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.135610 (E_RNA) where: Base-Base interactions energy: -1632.549 where: short stacking energy: -652.975 Base-Backbone interact. energy: -3.103 local terms energy: -696.483458 where: bonds (distance) C4'-P energy: -134.174 bonds (distance) P-C4' energy: -135.097 flat angles C4'-P-C4' energy: -146.899 flat angles P-C4'-P energy: -94.918 tors. eta vs tors. theta energy: -185.396 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -2190.957683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.957683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.269338 (E_RNA) where: Base-Base interactions energy: -1536.676 where: short stacking energy: -637.412 Base-Backbone interact. energy: -3.332 local terms energy: -652.261368 where: bonds (distance) C4'-P energy: -120.041 bonds (distance) P-C4' energy: -123.482 flat angles C4'-P-C4' energy: -145.729 flat angles P-C4'-P energy: -101.773 tors. eta vs tors. theta energy: -161.237 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -2140.133380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.133380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.932693 (E_RNA) where: Base-Base interactions energy: -1498.835 where: short stacking energy: -619.716 Base-Backbone interact. energy: 2.419 local terms energy: -649.516241 where: bonds (distance) C4'-P energy: -127.988 bonds (distance) P-C4' energy: -118.509 flat angles C4'-P-C4' energy: -139.525 flat angles P-C4'-P energy: -105.800 tors. eta vs tors. theta energy: -157.695 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -2025.591758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.591758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.494407 (E_RNA) where: Base-Base interactions energy: -1431.524 where: short stacking energy: -585.647 Base-Backbone interact. energy: -0.423 local terms energy: -598.548160 where: bonds (distance) C4'-P energy: -96.944 bonds (distance) P-C4' energy: -118.475 flat angles C4'-P-C4' energy: -137.860 flat angles P-C4'-P energy: -92.079 tors. eta vs tors. theta energy: -153.189 Dist. restrs. and SS energy: 4.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1934.321115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.321115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.103977 (E_RNA) where: Base-Base interactions energy: -1325.359 where: short stacking energy: -538.105 Base-Backbone interact. energy: 3.711 local terms energy: -616.456086 where: bonds (distance) C4'-P energy: -119.447 bonds (distance) P-C4' energy: -127.733 flat angles C4'-P-C4' energy: -149.471 flat angles P-C4'-P energy: -74.184 tors. eta vs tors. theta energy: -145.620 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: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1881.738891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.738891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.708846 (E_RNA) where: Base-Base interactions energy: -1325.199 where: short stacking energy: -534.301 Base-Backbone interact. energy: 3.289 local terms energy: -565.798580 where: bonds (distance) C4'-P energy: -94.623 bonds (distance) P-C4' energy: -113.002 flat angles C4'-P-C4' energy: -126.902 flat angles P-C4'-P energy: -85.278 tors. eta vs tors. theta energy: -145.994 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2640.304502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.304502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.836493 (E_RNA) where: Base-Base interactions energy: -1811.371 where: short stacking energy: -774.803 Base-Backbone interact. energy: -5.287 local terms energy: -827.178298 where: bonds (distance) C4'-P energy: -155.241 bonds (distance) P-C4' energy: -155.137 flat angles C4'-P-C4' energy: -176.388 flat angles P-C4'-P energy: -123.117 tors. eta vs tors. theta energy: -217.295 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2597.735555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.735555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.325708 (E_RNA) where: Base-Base interactions energy: -1796.663 where: short stacking energy: -763.428 Base-Backbone interact. energy: -5.240 local terms energy: -798.423058 where: bonds (distance) C4'-P energy: -138.940 bonds (distance) P-C4' energy: -138.892 flat angles C4'-P-C4' energy: -169.737 flat angles P-C4'-P energy: -125.333 tors. eta vs tors. theta energy: -225.520 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: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2508.479090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.479090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.427144 (E_RNA) where: Base-Base interactions energy: -1768.892 where: short stacking energy: -754.408 Base-Backbone interact. energy: -1.589 local terms energy: -739.946261 where: bonds (distance) C4'-P energy: -128.395 bonds (distance) P-C4' energy: -142.015 flat angles C4'-P-C4' energy: -150.090 flat angles P-C4'-P energy: -111.226 tors. eta vs tors. theta energy: -208.221 Dist. restrs. and SS energy: 1.948 (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: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -2430.642302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.642302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2434.185187 (E_RNA) where: Base-Base interactions energy: -1686.059 where: short stacking energy: -694.562 Base-Backbone interact. energy: -7.469 local terms energy: -740.656537 where: bonds (distance) C4'-P energy: -126.228 bonds (distance) P-C4' energy: -134.375 flat angles C4'-P-C4' energy: -174.619 flat angles P-C4'-P energy: -109.981 tors. eta vs tors. theta energy: -195.454 Dist. restrs. and SS energy: 3.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -2313.103109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.103109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2315.727127 (E_RNA) where: Base-Base interactions energy: -1600.445 where: short stacking energy: -654.651 Base-Backbone interact. energy: 1.474 local terms energy: -716.756151 where: bonds (distance) C4'-P energy: -134.369 bonds (distance) P-C4' energy: -133.887 flat angles C4'-P-C4' energy: -166.006 flat angles P-C4'-P energy: -91.579 tors. eta vs tors. theta energy: -190.915 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: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -2241.510892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.510892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.894625 (E_RNA) where: Base-Base interactions energy: -1580.625 where: short stacking energy: -664.412 Base-Backbone interact. energy: -1.573 local terms energy: -661.696694 where: bonds (distance) C4'-P energy: -128.507 bonds (distance) P-C4' energy: -115.550 flat angles C4'-P-C4' energy: -146.055 flat angles P-C4'-P energy: -96.469 tors. eta vs tors. theta energy: -175.116 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -2146.001638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.001638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.540559 (E_RNA) where: Base-Base interactions energy: -1527.688 where: short stacking energy: -635.789 Base-Backbone interact. energy: -3.707 local terms energy: -619.145333 where: bonds (distance) C4'-P energy: -107.917 bonds (distance) P-C4' energy: -125.895 flat angles C4'-P-C4' energy: -126.284 flat angles P-C4'-P energy: -82.069 tors. eta vs tors. theta energy: -176.980 Dist. restrs. and SS energy: 4.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -2069.201238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.201238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.057417 (E_RNA) where: Base-Base interactions energy: -1455.117 where: short stacking energy: -611.911 Base-Backbone interact. energy: -3.532 local terms energy: -612.408586 where: bonds (distance) C4'-P energy: -110.000 bonds (distance) P-C4' energy: -115.906 flat angles C4'-P-C4' energy: -149.333 flat angles P-C4'-P energy: -71.670 tors. eta vs tors. theta energy: -165.500 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: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1991.178586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.178586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.792341 (E_RNA) where: Base-Base interactions energy: -1416.359 where: short stacking energy: -605.597 Base-Backbone interact. energy: -4.062 local terms energy: -573.371217 where: bonds (distance) C4'-P energy: -100.630 bonds (distance) P-C4' energy: -115.914 flat angles C4'-P-C4' energy: -130.166 flat angles P-C4'-P energy: -65.541 tors. eta vs tors. theta energy: -161.120 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: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1882.913521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.913521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.896239 (E_RNA) where: Base-Base interactions energy: -1307.777 where: short stacking energy: -502.399 Base-Backbone interact. energy: -0.752 local terms energy: -577.367258 where: bonds (distance) C4'-P energy: -97.656 bonds (distance) P-C4' energy: -133.795 flat angles C4'-P-C4' energy: -127.697 flat angles P-C4'-P energy: -98.038 tors. eta vs tors. theta energy: -120.182 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2693.566962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.566962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.690604 (E_RNA) where: Base-Base interactions energy: -1858.045 where: short stacking energy: -764.577 Base-Backbone interact. energy: -7.534 local terms energy: -831.111556 where: bonds (distance) C4'-P energy: -155.220 bonds (distance) P-C4' energy: -158.713 flat angles C4'-P-C4' energy: -187.332 flat angles P-C4'-P energy: -116.980 tors. eta vs tors. theta energy: -212.866 Dist. restrs. and SS energy: 3.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2583.536590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2583.536590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.735821 (E_RNA) where: Base-Base interactions energy: -1788.210 where: short stacking energy: -777.543 Base-Backbone interact. energy: -0.403 local terms energy: -797.122259 where: bonds (distance) C4'-P energy: -143.801 bonds (distance) P-C4' energy: -159.111 flat angles C4'-P-C4' energy: -168.175 flat angles P-C4'-P energy: -104.534 tors. eta vs tors. theta energy: -221.501 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2473.311789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2473.311789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2475.252465 (E_RNA) where: Base-Base interactions energy: -1728.346 where: short stacking energy: -719.792 Base-Backbone interact. energy: -4.780 local terms energy: -742.126443 where: bonds (distance) C4'-P energy: -126.582 bonds (distance) P-C4' energy: -149.010 flat angles C4'-P-C4' energy: -160.913 flat angles P-C4'-P energy: -103.721 tors. eta vs tors. theta energy: -201.901 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: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -2490.307820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.307820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2494.042256 (E_RNA) where: Base-Base interactions energy: -1702.029 where: short stacking energy: -693.152 Base-Backbone interact. energy: 1.550 local terms energy: -793.563049 where: bonds (distance) C4'-P energy: -145.501 bonds (distance) P-C4' energy: -144.253 flat angles C4'-P-C4' energy: -168.270 flat angles P-C4'-P energy: -112.115 tors. eta vs tors. theta energy: -223.424 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -2294.788875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.788875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.672328 (E_RNA) where: Base-Base interactions energy: -1566.582 where: short stacking energy: -636.559 Base-Backbone interact. energy: 1.895 local terms energy: -731.985174 where: bonds (distance) C4'-P energy: -135.900 bonds (distance) P-C4' energy: -142.402 flat angles C4'-P-C4' energy: -157.540 flat angles P-C4'-P energy: -108.888 tors. eta vs tors. theta energy: -187.255 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -2222.680093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.680093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.280243 (E_RNA) where: Base-Base interactions energy: -1529.519 where: short stacking energy: -640.019 Base-Backbone interact. energy: 4.257 local terms energy: -699.018152 where: bonds (distance) C4'-P energy: -144.863 bonds (distance) P-C4' energy: -128.153 flat angles C4'-P-C4' energy: -153.235 flat angles P-C4'-P energy: -94.578 tors. eta vs tors. theta energy: -178.189 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -2144.219477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.219477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.118168 (E_RNA) where: Base-Base interactions energy: -1480.404 where: short stacking energy: -623.444 Base-Backbone interact. energy: -5.233 local terms energy: -660.481739 where: bonds (distance) C4'-P energy: -118.101 bonds (distance) P-C4' energy: -134.741 flat angles C4'-P-C4' energy: -139.502 flat angles P-C4'-P energy: -98.205 tors. eta vs tors. theta energy: -169.932 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -2073.805160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.805160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.383878 (E_RNA) where: Base-Base interactions energy: -1475.115 where: short stacking energy: -600.635 Base-Backbone interact. energy: 0.612 local terms energy: -601.880277 where: bonds (distance) C4'-P energy: -107.287 bonds (distance) P-C4' energy: -128.341 flat angles C4'-P-C4' energy: -140.670 flat angles P-C4'-P energy: -85.959 tors. eta vs tors. theta energy: -139.624 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: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1941.291803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.291803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.415872 (E_RNA) where: Base-Base interactions energy: -1372.670 where: short stacking energy: -580.289 Base-Backbone interact. energy: -1.074 local terms energy: -571.671701 where: bonds (distance) C4'-P energy: -101.941 bonds (distance) P-C4' energy: -111.464 flat angles C4'-P-C4' energy: -140.719 flat angles P-C4'-P energy: -80.799 tors. eta vs tors. theta energy: -136.749 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: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1869.198190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.198190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.189756 (E_RNA) where: Base-Base interactions energy: -1340.827 where: short stacking energy: -548.813 Base-Backbone interact. energy: 0.043 local terms energy: -532.405575 where: bonds (distance) C4'-P energy: -82.573 bonds (distance) P-C4' energy: -133.208 flat angles C4'-P-C4' energy: -134.331 flat angles P-C4'-P energy: -61.253 tors. eta vs tors. theta energy: -121.041 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: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -2693.523790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.523790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.282561 (E_RNA) where: Base-Base interactions energy: -1877.656 where: short stacking energy: -777.882 Base-Backbone interact. energy: -4.380 local terms energy: -813.246731 where: bonds (distance) C4'-P energy: -155.503 bonds (distance) P-C4' energy: -136.734 flat angles C4'-P-C4' energy: -185.745 flat angles P-C4'-P energy: -114.227 tors. eta vs tors. theta energy: -221.037 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: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2554.326842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.326842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.601295 (E_RNA) where: Base-Base interactions energy: -1790.481 where: short stacking energy: -742.171 Base-Backbone interact. energy: -5.123 local terms energy: -760.997476 where: bonds (distance) C4'-P energy: -144.875 bonds (distance) P-C4' energy: -127.514 flat angles C4'-P-C4' energy: -179.509 flat angles P-C4'-P energy: -100.162 tors. eta vs tors. theta energy: -208.938 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2528.026962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.026962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.662189 (E_RNA) where: Base-Base interactions energy: -1737.136 where: short stacking energy: -741.647 Base-Backbone interact. energy: -4.246 local terms energy: -790.280072 where: bonds (distance) C4'-P energy: -151.147 bonds (distance) P-C4' energy: -148.830 flat angles C4'-P-C4' energy: -168.302 flat angles P-C4'-P energy: -96.982 tors. eta vs tors. theta energy: -225.020 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: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -2430.032682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.032682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.020443 (E_RNA) where: Base-Base interactions energy: -1687.783 where: short stacking energy: -708.669 Base-Backbone interact. energy: -1.640 local terms energy: -743.596996 where: bonds (distance) C4'-P energy: -139.984 bonds (distance) P-C4' energy: -129.572 flat angles C4'-P-C4' energy: -172.013 flat angles P-C4'-P energy: -101.458 tors. eta vs tors. theta energy: -200.570 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: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -2302.333926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.333926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2305.303840 (E_RNA) where: Base-Base interactions energy: -1599.665 where: short stacking energy: -644.931 Base-Backbone interact. energy: -1.347 local terms energy: -704.291528 where: bonds (distance) C4'-P energy: -135.171 bonds (distance) P-C4' energy: -135.342 flat angles C4'-P-C4' energy: -149.588 flat angles P-C4'-P energy: -101.288 tors. eta vs tors. theta energy: -182.902 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: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -2266.334425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.334425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.702617 (E_RNA) where: Base-Base interactions energy: -1540.123 where: short stacking energy: -655.386 Base-Backbone interact. energy: 0.341 local terms energy: -728.921126 where: bonds (distance) C4'-P energy: -128.400 bonds (distance) P-C4' energy: -151.093 flat angles C4'-P-C4' energy: -159.767 flat angles P-C4'-P energy: -98.856 tors. eta vs tors. theta energy: -190.805 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -2142.945634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.945634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.718080 (E_RNA) where: Base-Base interactions energy: -1476.871 where: short stacking energy: -584.219 Base-Backbone interact. energy: -1.442 local terms energy: -667.404736 where: bonds (distance) C4'-P energy: -124.245 bonds (distance) P-C4' energy: -133.171 flat angles C4'-P-C4' energy: -163.833 flat angles P-C4'-P energy: -85.933 tors. eta vs tors. theta energy: -160.222 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: 8, replica: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -2046.386067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.386067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.586656 (E_RNA) where: Base-Base interactions energy: -1413.503 where: short stacking energy: -586.732 Base-Backbone interact. energy: -3.490 local terms energy: -634.594498 where: bonds (distance) C4'-P energy: -134.200 bonds (distance) P-C4' energy: -122.133 flat angles C4'-P-C4' energy: -140.258 flat angles P-C4'-P energy: -84.353 tors. eta vs tors. theta energy: -153.650 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: 9, replica: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1921.108241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.108241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.615490 (E_RNA) where: Base-Base interactions energy: -1363.634 where: short stacking energy: -557.959 Base-Backbone interact. energy: -4.683 local terms energy: -556.298947 where: bonds (distance) C4'-P energy: -109.191 bonds (distance) P-C4' energy: -115.321 flat angles C4'-P-C4' energy: -129.028 flat angles P-C4'-P energy: -76.802 tors. eta vs tors. theta energy: -125.957 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: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -1871.718295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.718295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.074480 (E_RNA) where: Base-Base interactions energy: -1320.367 where: short stacking energy: -555.771 Base-Backbone interact. energy: -3.393 local terms energy: -551.313746 where: bonds (distance) C4'-P energy: -110.002 bonds (distance) P-C4' energy: -98.054 flat angles C4'-P-C4' energy: -126.176 flat angles P-C4'-P energy: -84.159 tors. eta vs tors. theta energy: -132.924 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: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2703.088012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.088012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.991068 (E_RNA) where: Base-Base interactions energy: -1873.034 where: short stacking energy: -771.808 Base-Backbone interact. energy: -7.406 local terms energy: -824.551326 where: bonds (distance) C4'-P energy: -150.861 bonds (distance) P-C4' energy: -148.219 flat angles C4'-P-C4' energy: -177.384 flat angles P-C4'-P energy: -123.427 tors. eta vs tors. theta energy: -224.660 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2543.102206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.102206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2544.789260 (E_RNA) where: Base-Base interactions energy: -1750.858 where: short stacking energy: -746.614 Base-Backbone interact. energy: -3.779 local terms energy: -790.151935 where: bonds (distance) C4'-P energy: -148.454 bonds (distance) P-C4' energy: -145.781 flat angles C4'-P-C4' energy: -172.038 flat angles P-C4'-P energy: -117.640 tors. eta vs tors. theta energy: -206.238 Dist. restrs. and SS energy: 1.687 (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: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2545.636577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.636577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.446371 (E_RNA) where: Base-Base interactions energy: -1756.824 where: short stacking energy: -735.238 Base-Backbone interact. energy: -0.203 local terms energy: -789.419374 where: bonds (distance) C4'-P energy: -139.751 bonds (distance) P-C4' energy: -143.569 flat angles C4'-P-C4' energy: -165.595 flat angles P-C4'-P energy: -115.872 tors. eta vs tors. theta energy: -224.633 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -2512.933426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.933426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2514.374102 (E_RNA) where: Base-Base interactions energy: -1764.748 where: short stacking energy: -756.535 Base-Backbone interact. energy: -2.549 local terms energy: -747.076389 where: bonds (distance) C4'-P energy: -132.051 bonds (distance) P-C4' energy: -129.215 flat angles C4'-P-C4' energy: -164.361 flat angles P-C4'-P energy: -106.292 tors. eta vs tors. theta energy: -215.158 Dist. restrs. and SS energy: 1.441 (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: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -2280.750212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2280.750212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.336269 (E_RNA) where: Base-Base interactions energy: -1559.705 where: short stacking energy: -656.914 Base-Backbone interact. energy: -1.333 local terms energy: -722.297900 where: bonds (distance) C4'-P energy: -133.228 bonds (distance) P-C4' energy: -134.977 flat angles C4'-P-C4' energy: -157.726 flat angles P-C4'-P energy: -116.809 tors. eta vs tors. theta energy: -179.558 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: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -2232.378881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2232.378881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.913774 (E_RNA) where: Base-Base interactions energy: -1533.752 where: short stacking energy: -639.356 Base-Backbone interact. energy: -7.570 local terms energy: -694.591648 where: bonds (distance) C4'-P energy: -130.806 bonds (distance) P-C4' energy: -135.358 flat angles C4'-P-C4' energy: -139.242 flat angles P-C4'-P energy: -100.246 tors. eta vs tors. theta energy: -188.939 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: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -2126.523752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.523752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.325119 (E_RNA) where: Base-Base interactions energy: -1483.316 where: short stacking energy: -604.636 Base-Backbone interact. energy: -5.803 local terms energy: -640.206091 where: bonds (distance) C4'-P energy: -119.523 bonds (distance) P-C4' energy: -131.127 flat angles C4'-P-C4' energy: -149.981 flat angles P-C4'-P energy: -83.137 tors. eta vs tors. theta energy: -156.439 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -2072.592432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.592432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.297633 (E_RNA) where: Base-Base interactions energy: -1426.542 where: short stacking energy: -593.146 Base-Backbone interact. energy: -2.808 local terms energy: -645.947709 where: bonds (distance) C4'-P energy: -126.379 bonds (distance) P-C4' energy: -134.289 flat angles C4'-P-C4' energy: -158.117 flat angles P-C4'-P energy: -68.376 tors. eta vs tors. theta energy: -158.787 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: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1926.988808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.988808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.022115 (E_RNA) where: Base-Base interactions energy: -1367.629 where: short stacking energy: -546.598 Base-Backbone interact. energy: -3.106 local terms energy: -560.286484 where: bonds (distance) C4'-P energy: -86.784 bonds (distance) P-C4' energy: -119.303 flat angles C4'-P-C4' energy: -148.843 flat angles P-C4'-P energy: -72.327 tors. eta vs tors. theta energy: -133.029 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: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1903.143450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.143450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.274176 (E_RNA) where: Base-Base interactions energy: -1346.846 where: short stacking energy: -558.883 Base-Backbone interact. energy: 5.258 local terms energy: -564.686057 where: bonds (distance) C4'-P energy: -90.309 bonds (distance) P-C4' energy: -121.809 flat angles C4'-P-C4' energy: -129.849 flat angles P-C4'-P energy: -88.729 tors. eta vs tors. theta energy: -133.990 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2700.536307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.536307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.731817 (E_RNA) where: Base-Base interactions energy: -1888.616 where: short stacking energy: -801.896 Base-Backbone interact. energy: -3.347 local terms energy: -810.768603 where: bonds (distance) C4'-P energy: -143.018 bonds (distance) P-C4' energy: -152.787 flat angles C4'-P-C4' energy: -167.283 flat angles P-C4'-P energy: -121.248 tors. eta vs tors. theta energy: -226.434 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: 2, replica: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2581.780747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2581.780747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2583.835571 (E_RNA) where: Base-Base interactions energy: -1793.577 where: short stacking energy: -761.662 Base-Backbone interact. energy: -3.805 local terms energy: -786.453743 where: bonds (distance) C4'-P energy: -137.875 bonds (distance) P-C4' energy: -158.767 flat angles C4'-P-C4' energy: -165.335 flat angles P-C4'-P energy: -115.376 tors. eta vs tors. theta energy: -209.100 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: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2551.668903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.668903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.081015 (E_RNA) where: Base-Base interactions energy: -1780.180 where: short stacking energy: -743.312 Base-Backbone interact. energy: -1.762 local terms energy: -771.138990 where: bonds (distance) C4'-P energy: -142.986 bonds (distance) P-C4' energy: -132.946 flat angles C4'-P-C4' energy: -167.850 flat angles P-C4'-P energy: -110.569 tors. eta vs tors. theta energy: -216.787 Dist. restrs. and SS energy: 1.412 (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: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -2493.348318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.348318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.907768 (E_RNA) where: Base-Base interactions energy: -1742.073 where: short stacking energy: -754.672 Base-Backbone interact. energy: 1.743 local terms energy: -755.577984 where: bonds (distance) C4'-P energy: -135.570 bonds (distance) P-C4' energy: -141.423 flat angles C4'-P-C4' energy: -154.587 flat angles P-C4'-P energy: -108.759 tors. eta vs tors. theta energy: -215.238 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -2343.768711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.768711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.532363 (E_RNA) where: Base-Base interactions energy: -1633.294 where: short stacking energy: -699.291 Base-Backbone interact. energy: -4.724 local terms energy: -708.514552 where: bonds (distance) C4'-P energy: -127.881 bonds (distance) P-C4' energy: -130.725 flat angles C4'-P-C4' energy: -161.064 flat angles P-C4'-P energy: -92.581 tors. eta vs tors. theta energy: -196.263 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -2183.095415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.095415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.133426 (E_RNA) where: Base-Base interactions energy: -1535.031 where: short stacking energy: -639.412 Base-Backbone interact. energy: 2.527 local terms energy: -653.629253 where: bonds (distance) C4'-P energy: -135.950 bonds (distance) P-C4' energy: -115.389 flat angles C4'-P-C4' energy: -155.200 flat angles P-C4'-P energy: -78.566 tors. eta vs tors. theta energy: -168.524 Dist. restrs. and SS energy: 3.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -2099.625303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.625303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.025055 (E_RNA) where: Base-Base interactions energy: -1457.276 where: short stacking energy: -613.085 Base-Backbone interact. energy: -2.780 local terms energy: -641.969375 where: bonds (distance) C4'-P energy: -126.706 bonds (distance) P-C4' energy: -135.843 flat angles C4'-P-C4' energy: -135.094 flat angles P-C4'-P energy: -98.426 tors. eta vs tors. theta energy: -145.901 Dist. restrs. and SS energy: 2.400 (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: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -2052.588412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.588412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.324971 (E_RNA) where: Base-Base interactions energy: -1431.798 where: short stacking energy: -576.521 Base-Backbone interact. energy: -3.938 local terms energy: -620.588955 where: bonds (distance) C4'-P energy: -128.448 bonds (distance) P-C4' energy: -122.071 flat angles C4'-P-C4' energy: -131.980 flat angles P-C4'-P energy: -81.290 tors. eta vs tors. theta energy: -156.800 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: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1984.903719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.903719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.252895 (E_RNA) where: Base-Base interactions energy: -1395.289 where: short stacking energy: -546.221 Base-Backbone interact. energy: -3.101 local terms energy: -589.863322 where: bonds (distance) C4'-P energy: -139.049 bonds (distance) P-C4' energy: -104.205 flat angles C4'-P-C4' energy: -121.460 flat angles P-C4'-P energy: -87.965 tors. eta vs tors. theta energy: -137.184 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: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1886.625968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.625968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.021256 (E_RNA) where: Base-Base interactions energy: -1323.233 where: short stacking energy: -530.243 Base-Backbone interact. energy: 1.819 local terms energy: -571.606932 where: bonds (distance) C4'-P energy: -85.984 bonds (distance) P-C4' energy: -131.729 flat angles C4'-P-C4' energy: -134.905 flat angles P-C4'-P energy: -81.435 tors. eta vs tors. theta energy: -137.553 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2675.915939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2675.915939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2678.835170 (E_RNA) where: Base-Base interactions energy: -1851.598 where: short stacking energy: -793.998 Base-Backbone interact. energy: -4.743 local terms energy: -822.493576 where: bonds (distance) C4'-P energy: -155.329 bonds (distance) P-C4' energy: -153.233 flat angles C4'-P-C4' energy: -159.702 flat angles P-C4'-P energy: -127.506 tors. eta vs tors. theta energy: -226.724 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2542.571246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.571246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.160245 (E_RNA) where: Base-Base interactions energy: -1770.448 where: short stacking energy: -723.317 Base-Backbone interact. energy: -5.229 local terms energy: -769.482947 where: bonds (distance) C4'-P energy: -137.868 bonds (distance) P-C4' energy: -148.690 flat angles C4'-P-C4' energy: -165.057 flat angles P-C4'-P energy: -105.043 tors. eta vs tors. theta energy: -212.825 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2519.054058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.054058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.317945 (E_RNA) where: Base-Base interactions energy: -1762.821 where: short stacking energy: -735.135 Base-Backbone interact. energy: -3.440 local terms energy: -755.057325 where: bonds (distance) C4'-P energy: -137.666 bonds (distance) P-C4' energy: -135.544 flat angles C4'-P-C4' energy: -156.803 flat angles P-C4'-P energy: -115.337 tors. eta vs tors. theta energy: -209.707 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: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -2459.453020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.453020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.421765 (E_RNA) where: Base-Base interactions energy: -1727.569 where: short stacking energy: -734.389 Base-Backbone interact. energy: -1.379 local terms energy: -732.474253 where: bonds (distance) C4'-P energy: -134.024 bonds (distance) P-C4' energy: -131.524 flat angles C4'-P-C4' energy: -146.101 flat angles P-C4'-P energy: -111.300 tors. eta vs tors. theta energy: -209.525 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: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -2321.764043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2321.764043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.315030 (E_RNA) where: Base-Base interactions energy: -1618.134 where: short stacking energy: -682.391 Base-Backbone interact. energy: 1.054 local terms energy: -707.234627 where: bonds (distance) C4'-P energy: -105.680 bonds (distance) P-C4' energy: -138.590 flat angles C4'-P-C4' energy: -163.771 flat angles P-C4'-P energy: -106.233 tors. eta vs tors. theta energy: -192.961 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -2256.096769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.096769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.993459 (E_RNA) where: Base-Base interactions energy: -1593.518 where: short stacking energy: -659.381 Base-Backbone interact. energy: 2.141 local terms energy: -667.616165 where: bonds (distance) C4'-P energy: -124.467 bonds (distance) P-C4' energy: -137.488 flat angles C4'-P-C4' energy: -129.553 flat angles P-C4'-P energy: -91.952 tors. eta vs tors. theta energy: -184.157 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: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -2138.850758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.850758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.091779 (E_RNA) where: Base-Base interactions energy: -1477.068 where: short stacking energy: -617.513 Base-Backbone interact. energy: -2.384 local terms energy: -661.640642 where: bonds (distance) C4'-P energy: -130.149 bonds (distance) P-C4' energy: -129.251 flat angles C4'-P-C4' energy: -154.678 flat angles P-C4'-P energy: -74.454 tors. eta vs tors. theta energy: -173.110 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -2111.640897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.640897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.633150 (E_RNA) where: Base-Base interactions energy: -1454.299 where: short stacking energy: -617.453 Base-Backbone interact. energy: -3.967 local terms energy: -656.367410 where: bonds (distance) C4'-P energy: -134.756 bonds (distance) P-C4' energy: -110.123 flat angles C4'-P-C4' energy: -152.651 flat angles P-C4'-P energy: -85.647 tors. eta vs tors. theta energy: -173.190 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1975.248293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.248293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.469268 (E_RNA) where: Base-Base interactions energy: -1405.901 where: short stacking energy: -565.114 Base-Backbone interact. energy: 0.108 local terms energy: -572.677106 where: bonds (distance) C4'-P energy: -110.226 bonds (distance) P-C4' energy: -109.054 flat angles C4'-P-C4' energy: -131.164 flat angles P-C4'-P energy: -66.306 tors. eta vs tors. theta energy: -155.926 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1888.593180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.593180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.648443 (E_RNA) where: Base-Base interactions energy: -1350.241 where: short stacking energy: -533.117 Base-Backbone interact. energy: 10.369 local terms energy: -552.777147 where: bonds (distance) C4'-P energy: -88.991 bonds (distance) P-C4' energy: -119.803 flat angles C4'-P-C4' energy: -134.101 flat angles P-C4'-P energy: -66.174 tors. eta vs tors. theta energy: -143.708 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: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2696.123113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.123113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.557186 (E_RNA) where: Base-Base interactions energy: -1887.977 where: short stacking energy: -760.060 Base-Backbone interact. energy: -2.489 local terms energy: -809.091027 where: bonds (distance) C4'-P energy: -145.757 bonds (distance) P-C4' energy: -150.332 flat angles C4'-P-C4' energy: -166.424 flat angles P-C4'-P energy: -119.920 tors. eta vs tors. theta energy: -226.658 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2579.028320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2579.028320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2581.023353 (E_RNA) where: Base-Base interactions energy: -1808.120 where: short stacking energy: -745.922 Base-Backbone interact. energy: -3.518 local terms energy: -769.385498 where: bonds (distance) C4'-P energy: -129.666 bonds (distance) P-C4' energy: -144.354 flat angles C4'-P-C4' energy: -165.617 flat angles P-C4'-P energy: -112.103 tors. eta vs tors. theta energy: -217.647 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: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2531.302755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.302755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.375657 (E_RNA) where: Base-Base interactions energy: -1757.030 where: short stacking energy: -728.223 Base-Backbone interact. energy: -5.458 local terms energy: -769.887449 where: bonds (distance) C4'-P energy: -141.111 bonds (distance) P-C4' energy: -148.995 flat angles C4'-P-C4' energy: -165.822 flat angles P-C4'-P energy: -99.766 tors. eta vs tors. theta energy: -214.194 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -2488.628040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2488.628040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.244316 (E_RNA) where: Base-Base interactions energy: -1729.470 where: short stacking energy: -732.377 Base-Backbone interact. energy: -3.297 local terms energy: -757.477360 where: bonds (distance) C4'-P energy: -143.735 bonds (distance) P-C4' energy: -137.331 flat angles C4'-P-C4' energy: -154.580 flat angles P-C4'-P energy: -99.022 tors. eta vs tors. theta energy: -222.809 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -2295.841944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.841944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.719244 (E_RNA) where: Base-Base interactions energy: -1579.301 where: short stacking energy: -636.325 Base-Backbone interact. energy: -1.773 local terms energy: -716.646017 where: bonds (distance) C4'-P energy: -132.623 bonds (distance) P-C4' energy: -134.383 flat angles C4'-P-C4' energy: -161.638 flat angles P-C4'-P energy: -106.862 tors. eta vs tors. theta energy: -181.140 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -2251.939103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.939103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2253.798950 (E_RNA) where: Base-Base interactions energy: -1560.891 where: short stacking energy: -654.843 Base-Backbone interact. energy: -1.216 local terms energy: -691.692830 where: bonds (distance) C4'-P energy: -111.852 bonds (distance) P-C4' energy: -141.907 flat angles C4'-P-C4' energy: -156.404 flat angles P-C4'-P energy: -90.342 tors. eta vs tors. theta energy: -191.187 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -2127.693402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.693402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.467545 (E_RNA) where: Base-Base interactions energy: -1490.859 where: short stacking energy: -574.737 Base-Backbone interact. energy: 0.136 local terms energy: -638.743953 where: bonds (distance) C4'-P energy: -118.521 bonds (distance) P-C4' energy: -126.578 flat angles C4'-P-C4' energy: -129.150 flat angles P-C4'-P energy: -101.901 tors. eta vs tors. theta energy: -162.594 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -2138.742913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.742913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.322297 (E_RNA) where: Base-Base interactions energy: -1479.347 where: short stacking energy: -613.223 Base-Backbone interact. energy: -2.649 local terms energy: -665.326485 where: bonds (distance) C4'-P energy: -126.780 bonds (distance) P-C4' energy: -137.845 flat angles C4'-P-C4' energy: -135.896 flat angles P-C4'-P energy: -89.679 tors. eta vs tors. theta energy: -175.126 Dist. restrs. and SS energy: 8.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -2012.975335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.975335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.603188 (E_RNA) where: Base-Base interactions energy: -1381.703 where: short stacking energy: -565.546 Base-Backbone interact. energy: -0.184 local terms energy: -635.716318 where: bonds (distance) C4'-P energy: -127.621 bonds (distance) P-C4' energy: -127.193 flat angles C4'-P-C4' energy: -132.383 flat angles P-C4'-P energy: -88.726 tors. eta vs tors. theta energy: -159.794 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: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1918.802711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.802711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.846669 (E_RNA) where: Base-Base interactions energy: -1361.064 where: short stacking energy: -537.219 Base-Backbone interact. energy: 2.052 local terms energy: -562.835098 where: bonds (distance) C4'-P energy: -121.326 bonds (distance) P-C4' energy: -118.883 flat angles C4'-P-C4' energy: -112.756 flat angles P-C4'-P energy: -70.117 tors. eta vs tors. theta energy: -139.753 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: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2687.630632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.630632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.747767 (E_RNA) where: Base-Base interactions energy: -1887.257 where: short stacking energy: -767.636 Base-Backbone interact. energy: -6.986 local terms energy: -797.504479 where: bonds (distance) C4'-P energy: -144.904 bonds (distance) P-C4' energy: -143.589 flat angles C4'-P-C4' energy: -168.058 flat angles P-C4'-P energy: -124.872 tors. eta vs tors. theta energy: -216.081 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: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2620.289898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.289898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.441860 (E_RNA) where: Base-Base interactions energy: -1818.574 where: short stacking energy: -788.445 Base-Backbone interact. energy: -7.740 local terms energy: -801.127907 where: bonds (distance) C4'-P energy: -144.524 bonds (distance) P-C4' energy: -138.753 flat angles C4'-P-C4' energy: -174.385 flat angles P-C4'-P energy: -115.158 tors. eta vs tors. theta energy: -228.309 Dist. restrs. and SS energy: 7.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2499.070471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2499.070471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.249201 (E_RNA) where: Base-Base interactions energy: -1751.337 where: short stacking energy: -744.500 Base-Backbone interact. energy: -5.465 local terms energy: -743.447661 where: bonds (distance) C4'-P energy: -115.767 bonds (distance) P-C4' energy: -150.399 flat angles C4'-P-C4' energy: -166.626 flat angles P-C4'-P energy: -93.604 tors. eta vs tors. theta energy: -217.051 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -2465.439903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2465.439903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.136003 (E_RNA) where: Base-Base interactions energy: -1725.633 where: short stacking energy: -735.349 Base-Backbone interact. energy: 1.288 local terms energy: -742.791081 where: bonds (distance) C4'-P energy: -135.524 bonds (distance) P-C4' energy: -135.036 flat angles C4'-P-C4' energy: -164.778 flat angles P-C4'-P energy: -96.281 tors. eta vs tors. theta energy: -211.172 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: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -2338.236922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.236922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.380201 (E_RNA) where: Base-Base interactions energy: -1658.735 where: short stacking energy: -668.479 Base-Backbone interact. energy: -3.712 local terms energy: -678.933222 where: bonds (distance) C4'-P energy: -105.475 bonds (distance) P-C4' energy: -133.238 flat angles C4'-P-C4' energy: -143.014 flat angles P-C4'-P energy: -103.842 tors. eta vs tors. theta energy: -193.364 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: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -2199.663929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.663929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.290378 (E_RNA) where: Base-Base interactions energy: -1507.606 where: short stacking energy: -633.635 Base-Backbone interact. energy: 1.449 local terms energy: -696.133671 where: bonds (distance) C4'-P energy: -145.324 bonds (distance) P-C4' energy: -125.748 flat angles C4'-P-C4' energy: -158.504 flat angles P-C4'-P energy: -95.314 tors. eta vs tors. theta energy: -171.243 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -2157.760682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.760682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2161.659637 (E_RNA) where: Base-Base interactions energy: -1482.405 where: short stacking energy: -634.281 Base-Backbone interact. energy: -2.131 local terms energy: -677.123457 where: bonds (distance) C4'-P energy: -108.023 bonds (distance) P-C4' energy: -131.432 flat angles C4'-P-C4' energy: -151.555 flat angles P-C4'-P energy: -104.651 tors. eta vs tors. theta energy: -181.462 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -2076.381577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.381577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.482192 (E_RNA) where: Base-Base interactions energy: -1436.964 where: short stacking energy: -582.265 Base-Backbone interact. energy: -4.741 local terms energy: -637.776981 where: bonds (distance) C4'-P energy: -138.637 bonds (distance) P-C4' energy: -119.327 flat angles C4'-P-C4' energy: -140.982 flat angles P-C4'-P energy: -79.595 tors. eta vs tors. theta energy: -159.235 Dist. restrs. and SS energy: 3.101 (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: 322 Temperature: 1.300000 Total energy: -2007.535770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.535770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.169289 (E_RNA) where: Base-Base interactions energy: -1422.403 where: short stacking energy: -579.779 Base-Backbone interact. energy: 1.254 local terms energy: -590.019687 where: bonds (distance) C4'-P energy: -102.429 bonds (distance) P-C4' energy: -128.280 flat angles C4'-P-C4' energy: -129.719 flat angles P-C4'-P energy: -81.797 tors. eta vs tors. theta energy: -147.796 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: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1922.368850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.368850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.855405 (E_RNA) where: Base-Base interactions energy: -1342.879 where: short stacking energy: -541.271 Base-Backbone interact. energy: 7.608 local terms energy: -591.584646 where: bonds (distance) C4'-P energy: -119.813 bonds (distance) P-C4' energy: -126.317 flat angles C4'-P-C4' energy: -130.134 flat angles P-C4'-P energy: -78.756 tors. eta vs tors. theta energy: -136.566 Dist. restrs. and SS energy: 4.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2705.536756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.536756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.927980 (E_RNA) where: Base-Base interactions energy: -1883.630 where: short stacking energy: -767.779 Base-Backbone interact. energy: -6.525 local terms energy: -819.772874 where: bonds (distance) C4'-P energy: -142.357 bonds (distance) P-C4' energy: -159.248 flat angles C4'-P-C4' energy: -178.312 flat angles P-C4'-P energy: -121.886 tors. eta vs tors. theta energy: -217.970 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2596.805931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.805931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.995906 (E_RNA) where: Base-Base interactions energy: -1804.942 where: short stacking energy: -730.977 Base-Backbone interact. energy: -5.135 local terms energy: -789.918600 where: bonds (distance) C4'-P energy: -135.256 bonds (distance) P-C4' energy: -157.895 flat angles C4'-P-C4' energy: -167.197 flat angles P-C4'-P energy: -107.437 tors. eta vs tors. theta energy: -222.134 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2520.190594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.190594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.289375 (E_RNA) where: Base-Base interactions energy: -1746.208 where: short stacking energy: -737.279 Base-Backbone interact. energy: -2.095 local terms energy: -773.986330 where: bonds (distance) C4'-P energy: -140.162 bonds (distance) P-C4' energy: -137.360 flat angles C4'-P-C4' energy: -169.238 flat angles P-C4'-P energy: -112.137 tors. eta vs tors. theta energy: -215.090 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -2460.190382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.190382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.877821 (E_RNA) where: Base-Base interactions energy: -1697.247 where: short stacking energy: -735.627 Base-Backbone interact. energy: -5.576 local terms energy: -759.055518 where: bonds (distance) C4'-P energy: -140.931 bonds (distance) P-C4' energy: -116.781 flat angles C4'-P-C4' energy: -167.897 flat angles P-C4'-P energy: -118.743 tors. eta vs tors. theta energy: -214.702 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -2333.706298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.706298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.218043 (E_RNA) where: Base-Base interactions energy: -1618.569 where: short stacking energy: -672.080 Base-Backbone interact. energy: -2.190 local terms energy: -714.458522 where: bonds (distance) C4'-P energy: -120.758 bonds (distance) P-C4' energy: -142.304 flat angles C4'-P-C4' energy: -152.023 flat angles P-C4'-P energy: -95.970 tors. eta vs tors. theta energy: -203.402 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -2252.595356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.595356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.705759 (E_RNA) where: Base-Base interactions energy: -1594.586 where: short stacking energy: -652.786 Base-Backbone interact. energy: -0.898 local terms energy: -659.222281 where: bonds (distance) C4'-P energy: -120.890 bonds (distance) P-C4' energy: -120.253 flat angles C4'-P-C4' energy: -153.724 flat angles P-C4'-P energy: -77.471 tors. eta vs tors. theta energy: -186.885 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: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -2141.633786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.633786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.291316 (E_RNA) where: Base-Base interactions energy: -1480.226 where: short stacking energy: -602.464 Base-Backbone interact. energy: -1.603 local terms energy: -662.462806 where: bonds (distance) C4'-P energy: -114.325 bonds (distance) P-C4' energy: -123.618 flat angles C4'-P-C4' energy: -139.340 flat angles P-C4'-P energy: -93.060 tors. eta vs tors. theta energy: -192.119 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -2032.007396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.007396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.862075 (E_RNA) where: Base-Base interactions energy: -1400.760 where: short stacking energy: -568.660 Base-Backbone interact. energy: -1.089 local terms energy: -635.013412 where: bonds (distance) C4'-P energy: -112.462 bonds (distance) P-C4' energy: -129.934 flat angles C4'-P-C4' energy: -136.982 flat angles P-C4'-P energy: -81.370 tors. eta vs tors. theta energy: -174.266 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -2019.847065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.847065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.881698 (E_RNA) where: Base-Base interactions energy: -1402.762 where: short stacking energy: -578.889 Base-Backbone interact. energy: -2.174 local terms energy: -617.946020 where: bonds (distance) C4'-P energy: -114.794 bonds (distance) P-C4' energy: -138.769 flat angles C4'-P-C4' energy: -128.391 flat angles P-C4'-P energy: -79.540 tors. eta vs tors. theta energy: -156.453 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: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1921.681192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.681192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.759297 (E_RNA) where: Base-Base interactions energy: -1359.005 where: short stacking energy: -548.118 Base-Backbone interact. energy: 4.615 local terms energy: -570.369472 where: bonds (distance) C4'-P energy: -107.300 bonds (distance) P-C4' energy: -119.964 flat angles C4'-P-C4' energy: -140.921 flat angles P-C4'-P energy: -68.395 tors. eta vs tors. theta energy: -133.789 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: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2690.047872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.047872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.805227 (E_RNA) where: Base-Base interactions energy: -1887.735 where: short stacking energy: -772.059 Base-Backbone interact. energy: -6.226 local terms energy: -800.844415 where: bonds (distance) C4'-P energy: -135.010 bonds (distance) P-C4' energy: -157.400 flat angles C4'-P-C4' energy: -170.640 flat angles P-C4'-P energy: -116.332 tors. eta vs tors. theta energy: -221.462 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2592.922525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.922525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.907355 (E_RNA) where: Base-Base interactions energy: -1804.858 where: short stacking energy: -761.756 Base-Backbone interact. energy: -5.852 local terms energy: -783.198107 where: bonds (distance) C4'-P energy: -136.741 bonds (distance) P-C4' energy: -149.346 flat angles C4'-P-C4' energy: -163.379 flat angles P-C4'-P energy: -108.126 tors. eta vs tors. theta energy: -225.606 Dist. restrs. and SS energy: 0.985 (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: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2480.449493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2480.449493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2483.541466 (E_RNA) where: Base-Base interactions energy: -1722.539 where: short stacking energy: -730.945 Base-Backbone interact. energy: -5.333 local terms energy: -755.669289 where: bonds (distance) C4'-P energy: -134.097 bonds (distance) P-C4' energy: -151.244 flat angles C4'-P-C4' energy: -162.036 flat angles P-C4'-P energy: -103.621 tors. eta vs tors. theta energy: -204.670 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -2479.555578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2479.555578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2482.099384 (E_RNA) where: Base-Base interactions energy: -1705.811 where: short stacking energy: -732.710 Base-Backbone interact. energy: 0.666 local terms energy: -776.954312 where: bonds (distance) C4'-P energy: -140.274 bonds (distance) P-C4' energy: -143.327 flat angles C4'-P-C4' energy: -172.911 flat angles P-C4'-P energy: -101.180 tors. eta vs tors. theta energy: -219.263 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: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -2300.232275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.232275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.748638 (E_RNA) where: Base-Base interactions energy: -1576.754 where: short stacking energy: -677.262 Base-Backbone interact. energy: -2.913 local terms energy: -724.081281 where: bonds (distance) C4'-P energy: -134.896 bonds (distance) P-C4' energy: -131.045 flat angles C4'-P-C4' energy: -158.238 flat angles P-C4'-P energy: -97.471 tors. eta vs tors. theta energy: -202.431 Dist. restrs. and SS energy: 3.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -2236.429972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2236.429972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.287981 (E_RNA) where: Base-Base interactions energy: -1521.129 where: short stacking energy: -621.898 Base-Backbone interact. energy: -1.807 local terms energy: -715.352269 where: bonds (distance) C4'-P energy: -130.705 bonds (distance) P-C4' energy: -147.321 flat angles C4'-P-C4' energy: -154.489 flat angles P-C4'-P energy: -106.521 tors. eta vs tors. theta energy: -176.316 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -2119.821079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.821079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.604612 (E_RNA) where: Base-Base interactions energy: -1463.262 where: short stacking energy: -597.061 Base-Backbone interact. energy: -1.222 local terms energy: -658.121009 where: bonds (distance) C4'-P energy: -127.343 bonds (distance) P-C4' energy: -136.579 flat angles C4'-P-C4' energy: -145.411 flat angles P-C4'-P energy: -94.558 tors. eta vs tors. theta energy: -154.230 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: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -2035.352878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.352878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.657474 (E_RNA) where: Base-Base interactions energy: -1444.272 where: short stacking energy: -567.506 Base-Backbone interact. energy: 1.017 local terms energy: -596.402524 where: bonds (distance) C4'-P energy: -130.803 bonds (distance) P-C4' energy: -108.860 flat angles C4'-P-C4' energy: -146.037 flat angles P-C4'-P energy: -68.940 tors. eta vs tors. theta energy: -141.762 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -2016.271805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.271805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.809603 (E_RNA) where: Base-Base interactions energy: -1384.088 where: short stacking energy: -566.668 Base-Backbone interact. energy: 1.483 local terms energy: -640.204839 where: bonds (distance) C4'-P energy: -123.976 bonds (distance) P-C4' energy: -134.462 flat angles C4'-P-C4' energy: -141.728 flat angles P-C4'-P energy: -82.427 tors. eta vs tors. theta energy: -157.613 Dist. restrs. and SS energy: 6.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1954.550557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.550557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.184404 (E_RNA) where: Base-Base interactions energy: -1328.411 where: short stacking energy: -546.774 Base-Backbone interact. energy: 0.014 local terms energy: -628.787779 where: bonds (distance) C4'-P energy: -125.040 bonds (distance) P-C4' energy: -130.839 flat angles C4'-P-C4' energy: -132.378 flat angles P-C4'-P energy: -104.108 tors. eta vs tors. theta energy: -136.423 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: 1, replica: 1 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2672.533258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.533258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.795274 (E_RNA) where: Base-Base interactions energy: -1830.334 where: short stacking energy: -780.934 Base-Backbone interact. energy: -5.399 local terms energy: -842.062576 where: bonds (distance) C4'-P energy: -149.814 bonds (distance) P-C4' energy: -146.354 flat angles C4'-P-C4' energy: -182.313 flat angles P-C4'-P energy: -127.443 tors. eta vs tors. theta energy: -236.140 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2577.673878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2577.673878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.636317 (E_RNA) where: Base-Base interactions energy: -1807.634 where: short stacking energy: -758.539 Base-Backbone interact. energy: -7.838 local terms energy: -765.164061 where: bonds (distance) C4'-P energy: -137.717 bonds (distance) P-C4' energy: -138.092 flat angles C4'-P-C4' energy: -176.748 flat angles P-C4'-P energy: -98.233 tors. eta vs tors. theta energy: -214.374 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2497.763591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.763591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.895137 (E_RNA) where: Base-Base interactions energy: -1745.429 where: short stacking energy: -728.145 Base-Backbone interact. energy: -3.302 local terms energy: -752.164378 where: bonds (distance) C4'-P energy: -141.449 bonds (distance) P-C4' energy: -138.446 flat angles C4'-P-C4' energy: -166.676 flat angles P-C4'-P energy: -96.294 tors. eta vs tors. theta energy: -209.299 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -2430.235288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.235288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.143452 (E_RNA) where: Base-Base interactions energy: -1697.215 where: short stacking energy: -707.460 Base-Backbone interact. energy: -4.514 local terms energy: -731.413928 where: bonds (distance) C4'-P energy: -141.754 bonds (distance) P-C4' energy: -148.416 flat angles C4'-P-C4' energy: -144.553 flat angles P-C4'-P energy: -95.969 tors. eta vs tors. theta energy: -200.721 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -2333.032623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.032623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2336.947339 (E_RNA) where: Base-Base interactions energy: -1627.970 where: short stacking energy: -644.367 Base-Backbone interact. energy: -2.999 local terms energy: -705.978193 where: bonds (distance) C4'-P energy: -119.189 bonds (distance) P-C4' energy: -133.855 flat angles C4'-P-C4' energy: -153.571 flat angles P-C4'-P energy: -99.834 tors. eta vs tors. theta energy: -199.529 Dist. restrs. and SS energy: 3.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -2221.128445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.128445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.175740 (E_RNA) where: Base-Base interactions energy: -1546.867 where: short stacking energy: -653.173 Base-Backbone interact. energy: -1.175 local terms energy: -675.133073 where: bonds (distance) C4'-P energy: -138.110 bonds (distance) P-C4' energy: -124.764 flat angles C4'-P-C4' energy: -137.004 flat angles P-C4'-P energy: -88.343 tors. eta vs tors. theta energy: -186.912 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -2142.339109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.339109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.798967 (E_RNA) where: Base-Base interactions energy: -1494.270 where: short stacking energy: -614.914 Base-Backbone interact. energy: -5.812 local terms energy: -644.717602 where: bonds (distance) C4'-P energy: -125.447 bonds (distance) P-C4' energy: -125.875 flat angles C4'-P-C4' energy: -140.145 flat angles P-C4'-P energy: -88.617 tors. eta vs tors. theta energy: -164.635 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: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1996.635014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.635014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.001330 (E_RNA) where: Base-Base interactions energy: -1361.536 where: short stacking energy: -545.344 Base-Backbone interact. energy: -0.917 local terms energy: -638.547692 where: bonds (distance) C4'-P energy: -133.843 bonds (distance) P-C4' energy: -130.417 flat angles C4'-P-C4' energy: -144.501 flat angles P-C4'-P energy: -90.338 tors. eta vs tors. theta energy: -139.448 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1970.065148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.065148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.536162 (E_RNA) where: Base-Base interactions energy: -1384.633 where: short stacking energy: -571.595 Base-Backbone interact. energy: 0.282 local terms energy: -589.184528 where: bonds (distance) C4'-P energy: -88.835 bonds (distance) P-C4' energy: -133.191 flat angles C4'-P-C4' energy: -128.849 flat angles P-C4'-P energy: -86.779 tors. eta vs tors. theta energy: -151.531 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1924.533308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.533308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.903445 (E_RNA) where: Base-Base interactions energy: -1352.498 where: short stacking energy: -560.122 Base-Backbone interact. energy: 4.125 local terms energy: -579.530600 where: bonds (distance) C4'-P energy: -113.844 bonds (distance) P-C4' energy: -123.653 flat angles C4'-P-C4' energy: -135.722 flat angles P-C4'-P energy: -64.771 tors. eta vs tors. theta energy: -141.540 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: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2685.721185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.721185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.062277 (E_RNA) where: Base-Base interactions energy: -1879.427 where: short stacking energy: -801.698 Base-Backbone interact. energy: -3.708 local terms energy: -808.927303 where: bonds (distance) C4'-P energy: -148.330 bonds (distance) P-C4' energy: -151.276 flat angles C4'-P-C4' energy: -167.336 flat angles P-C4'-P energy: -106.415 tors. eta vs tors. theta energy: -235.572 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -2558.557401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.557401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.645040 (E_RNA) where: Base-Base interactions energy: -1774.282 where: short stacking energy: -746.093 Base-Backbone interact. energy: -5.871 local terms energy: -779.492713 where: bonds (distance) C4'-P energy: -156.466 bonds (distance) P-C4' energy: -160.671 flat angles C4'-P-C4' energy: -158.823 flat angles P-C4'-P energy: -94.846 tors. eta vs tors. theta energy: -208.687 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: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2516.844004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2516.844004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2518.830089 (E_RNA) where: Base-Base interactions energy: -1767.745 where: short stacking energy: -712.489 Base-Backbone interact. energy: -2.586 local terms energy: -748.499285 where: bonds (distance) C4'-P energy: -132.338 bonds (distance) P-C4' energy: -154.336 flat angles C4'-P-C4' energy: -159.237 flat angles P-C4'-P energy: -100.966 tors. eta vs tors. theta energy: -201.623 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: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -2474.536696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2474.536696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2476.238834 (E_RNA) where: Base-Base interactions energy: -1715.225 where: short stacking energy: -730.719 Base-Backbone interact. energy: -2.344 local terms energy: -758.669960 where: bonds (distance) C4'-P energy: -144.647 bonds (distance) P-C4' energy: -135.484 flat angles C4'-P-C4' energy: -166.229 flat angles P-C4'-P energy: -100.605 tors. eta vs tors. theta energy: -211.705 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -2339.598780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.598780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.275961 (E_RNA) where: Base-Base interactions energy: -1614.801 where: short stacking energy: -642.609 Base-Backbone interact. energy: -4.568 local terms energy: -721.907167 where: bonds (distance) C4'-P energy: -132.546 bonds (distance) P-C4' energy: -123.284 flat angles C4'-P-C4' energy: -160.187 flat angles P-C4'-P energy: -114.941 tors. eta vs tors. theta energy: -190.950 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -2218.032836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.032836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.026329 (E_RNA) where: Base-Base interactions energy: -1541.451 where: short stacking energy: -637.845 Base-Backbone interact. energy: -2.999 local terms energy: -676.576440 where: bonds (distance) C4'-P energy: -120.912 bonds (distance) P-C4' energy: -119.809 flat angles C4'-P-C4' energy: -140.881 flat angles P-C4'-P energy: -110.081 tors. eta vs tors. theta energy: -184.894 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: 7, replica: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -2196.874185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.874185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.161971 (E_RNA) where: Base-Base interactions energy: -1528.035 where: short stacking energy: -631.332 Base-Backbone interact. energy: -5.553 local terms energy: -665.573215 where: bonds (distance) C4'-P energy: -107.706 bonds (distance) P-C4' energy: -121.754 flat angles C4'-P-C4' energy: -161.219 flat angles P-C4'-P energy: -103.571 tors. eta vs tors. theta energy: -171.323 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -2005.336625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.336625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.864503 (E_RNA) where: Base-Base interactions energy: -1422.376 where: short stacking energy: -583.078 Base-Backbone interact. energy: -3.587 local terms energy: -582.901565 where: bonds (distance) C4'-P energy: -84.123 bonds (distance) P-C4' energy: -114.134 flat angles C4'-P-C4' energy: -139.322 flat angles P-C4'-P energy: -83.945 tors. eta vs tors. theta energy: -161.378 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: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -2007.563348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.563348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.165042 (E_RNA) where: Base-Base interactions energy: -1422.019 where: short stacking energy: -570.217 Base-Backbone interact. energy: 3.621 local terms energy: -591.767396 where: bonds (distance) C4'-P energy: -123.150 bonds (distance) P-C4' energy: -115.135 flat angles C4'-P-C4' energy: -137.421 flat angles P-C4'-P energy: -71.242 tors. eta vs tors. theta energy: -144.820 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: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1895.708997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.708997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.933638 (E_RNA) where: Base-Base interactions energy: -1324.142 where: short stacking energy: -538.660 Base-Backbone interact. energy: -0.422 local terms energy: -578.370291 where: bonds (distance) C4'-P energy: -130.376 bonds (distance) P-C4' energy: -103.475 flat angles C4'-P-C4' energy: -122.716 flat angles P-C4'-P energy: -85.807 tors. eta vs tors. theta energy: -135.996 Dist. restrs. and SS energy: 7.225 (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: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2688.718212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.718212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.053817 (E_RNA) where: Base-Base interactions energy: -1864.792 where: short stacking energy: -809.344 Base-Backbone interact. energy: -1.940 local terms energy: -827.321471 where: bonds (distance) C4'-P energy: -152.575 bonds (distance) P-C4' energy: -153.414 flat angles C4'-P-C4' energy: -177.219 flat angles P-C4'-P energy: -115.352 tors. eta vs tors. theta energy: -228.762 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2591.761107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2591.761107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2593.863454 (E_RNA) where: Base-Base interactions energy: -1792.016 where: short stacking energy: -769.126 Base-Backbone interact. energy: -1.245 local terms energy: -800.602808 where: bonds (distance) C4'-P energy: -139.100 bonds (distance) P-C4' energy: -160.464 flat angles C4'-P-C4' energy: -162.795 flat angles P-C4'-P energy: -114.350 tors. eta vs tors. theta energy: -223.893 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2542.259729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.259729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.725708 (E_RNA) where: Base-Base interactions energy: -1787.043 where: short stacking energy: -757.147 Base-Backbone interact. energy: -2.303 local terms energy: -754.380017 where: bonds (distance) C4'-P energy: -135.669 bonds (distance) P-C4' energy: -135.949 flat angles C4'-P-C4' energy: -167.849 flat angles P-C4'-P energy: -97.889 tors. eta vs tors. theta energy: -217.024 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -2487.899631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.899631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.451917 (E_RNA) where: Base-Base interactions energy: -1734.120 where: short stacking energy: -731.302 Base-Backbone interact. energy: -1.433 local terms energy: -753.899058 where: bonds (distance) C4'-P energy: -137.906 bonds (distance) P-C4' energy: -135.076 flat angles C4'-P-C4' energy: -156.484 flat angles P-C4'-P energy: -112.840 tors. eta vs tors. theta energy: -211.594 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -2349.330506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.330506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.119638 (E_RNA) where: Base-Base interactions energy: -1631.849 where: short stacking energy: -667.133 Base-Backbone interact. energy: -1.076 local terms energy: -719.194854 where: bonds (distance) C4'-P energy: -135.820 bonds (distance) P-C4' energy: -139.771 flat angles C4'-P-C4' energy: -138.211 flat angles P-C4'-P energy: -93.172 tors. eta vs tors. theta energy: -212.221 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -2257.600274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.600274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.449369 (E_RNA) where: Base-Base interactions energy: -1581.198 where: short stacking energy: -664.069 Base-Backbone interact. energy: -1.318 local terms energy: -677.933550 where: bonds (distance) C4'-P energy: -115.241 bonds (distance) P-C4' energy: -139.270 flat angles C4'-P-C4' energy: -144.755 flat angles P-C4'-P energy: -96.729 tors. eta vs tors. theta energy: -181.938 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -2126.475897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.475897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.975575 (E_RNA) where: Base-Base interactions energy: -1476.721 where: short stacking energy: -623.925 Base-Backbone interact. energy: -4.033 local terms energy: -648.220901 where: bonds (distance) C4'-P energy: -118.344 bonds (distance) P-C4' energy: -128.476 flat angles C4'-P-C4' energy: -145.470 flat angles P-C4'-P energy: -82.552 tors. eta vs tors. theta energy: -173.379 Dist. restrs. and SS energy: 2.500 (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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -2032.881281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.881281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.815559 (E_RNA) where: Base-Base interactions energy: -1414.793 where: short stacking energy: -567.138 Base-Backbone interact. energy: -3.583 local terms energy: -619.440444 where: bonds (distance) C4'-P energy: -124.955 bonds (distance) P-C4' energy: -130.090 flat angles C4'-P-C4' energy: -135.620 flat angles P-C4'-P energy: -84.904 tors. eta vs tors. theta energy: -143.871 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: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1966.495816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.495816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.235138 (E_RNA) where: Base-Base interactions energy: -1368.173 where: short stacking energy: -539.233 Base-Backbone interact. energy: 1.459 local terms energy: -603.520381 where: bonds (distance) C4'-P energy: -117.882 bonds (distance) P-C4' energy: -117.774 flat angles C4'-P-C4' energy: -144.358 flat angles P-C4'-P energy: -81.178 tors. eta vs tors. theta energy: -142.328 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1914.407664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.407664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.538030 (E_RNA) where: Base-Base interactions energy: -1355.165 where: short stacking energy: -530.601 Base-Backbone interact. energy: -3.418 local terms energy: -559.954165 where: bonds (distance) C4'-P energy: -102.189 bonds (distance) P-C4' energy: -104.183 flat angles C4'-P-C4' energy: -150.041 flat angles P-C4'-P energy: -79.858 tors. eta vs tors. theta energy: -123.684 Dist. restrs. and SS energy: 4.130 (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: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2682.505289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.505289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.535237 (E_RNA) where: Base-Base interactions energy: -1863.128 where: short stacking energy: -768.661 Base-Backbone interact. energy: -4.112 local terms energy: -821.295959 where: bonds (distance) C4'-P energy: -164.067 bonds (distance) P-C4' energy: -147.445 flat angles C4'-P-C4' energy: -160.300 flat angles P-C4'-P energy: -119.048 tors. eta vs tors. theta energy: -230.435 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2589.574682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2589.574682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2591.538026 (E_RNA) where: Base-Base interactions energy: -1811.624 where: short stacking energy: -749.725 Base-Backbone interact. energy: -6.528 local terms energy: -773.386590 where: bonds (distance) C4'-P energy: -134.244 bonds (distance) P-C4' energy: -153.067 flat angles C4'-P-C4' energy: -172.901 flat angles P-C4'-P energy: -98.629 tors. eta vs tors. theta energy: -214.546 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2514.283961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2514.283961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.659754 (E_RNA) where: Base-Base interactions energy: -1746.214 where: short stacking energy: -738.579 Base-Backbone interact. energy: -1.760 local terms energy: -768.686258 where: bonds (distance) C4'-P energy: -138.764 bonds (distance) P-C4' energy: -146.156 flat angles C4'-P-C4' energy: -166.220 flat angles P-C4'-P energy: -107.389 tors. eta vs tors. theta energy: -210.157 Dist. restrs. and SS energy: 2.376 (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: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -2447.008114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.008114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.169769 (E_RNA) where: Base-Base interactions energy: -1692.581 where: short stacking energy: -711.199 Base-Backbone interact. energy: -4.151 local terms energy: -752.437436 where: bonds (distance) C4'-P energy: -113.499 bonds (distance) P-C4' energy: -152.043 flat angles C4'-P-C4' energy: -164.648 flat angles P-C4'-P energy: -112.019 tors. eta vs tors. theta energy: -210.228 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: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -2324.013971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.013971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.582672 (E_RNA) where: Base-Base interactions energy: -1633.856 where: short stacking energy: -660.840 Base-Backbone interact. energy: -2.170 local terms energy: -690.555956 where: bonds (distance) C4'-P energy: -123.688 bonds (distance) P-C4' energy: -138.470 flat angles C4'-P-C4' energy: -150.286 flat angles P-C4'-P energy: -101.151 tors. eta vs tors. theta energy: -176.961 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: 6, replica: 8 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -2264.818880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2264.818880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.745385 (E_RNA) where: Base-Base interactions energy: -1576.255 where: short stacking energy: -651.453 Base-Backbone interact. energy: 2.285 local terms energy: -693.775433 where: bonds (distance) C4'-P energy: -136.507 bonds (distance) P-C4' energy: -132.319 flat angles C4'-P-C4' energy: -136.951 flat angles P-C4'-P energy: -96.394 tors. eta vs tors. theta energy: -191.605 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -2106.769978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.769978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.827428 (E_RNA) where: Base-Base interactions energy: -1440.226 where: short stacking energy: -584.165 Base-Backbone interact. energy: -0.229 local terms energy: -668.372392 where: bonds (distance) C4'-P energy: -148.450 bonds (distance) P-C4' energy: -124.693 flat angles C4'-P-C4' energy: -140.901 flat angles P-C4'-P energy: -98.240 tors. eta vs tors. theta energy: -156.087 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -2043.849973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.849973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.479060 (E_RNA) where: Base-Base interactions energy: -1409.728 where: short stacking energy: -582.316 Base-Backbone interact. energy: -3.227 local terms energy: -635.524163 where: bonds (distance) C4'-P energy: -146.153 bonds (distance) P-C4' energy: -124.833 flat angles C4'-P-C4' energy: -134.582 flat angles P-C4'-P energy: -71.359 tors. eta vs tors. theta energy: -158.597 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1983.233471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.233471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.979543 (E_RNA) where: Base-Base interactions energy: -1425.395 where: short stacking energy: -569.011 Base-Backbone interact. energy: 0.196 local terms energy: -560.780801 where: bonds (distance) C4'-P energy: -93.264 bonds (distance) P-C4' energy: -114.160 flat angles C4'-P-C4' energy: -140.429 flat angles P-C4'-P energy: -60.237 tors. eta vs tors. theta energy: -152.690 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1904.133551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.133551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.240558 (E_RNA) where: Base-Base interactions energy: -1329.119 where: short stacking energy: -550.023 Base-Backbone interact. energy: 1.418 local terms energy: -582.539636 where: bonds (distance) C4'-P energy: -103.824 bonds (distance) P-C4' energy: -119.307 flat angles C4'-P-C4' energy: -145.280 flat angles P-C4'-P energy: -82.471 tors. eta vs tors. theta energy: -131.657 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2665.887216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.887216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.296066 (E_RNA) where: Base-Base interactions energy: -1850.121 where: short stacking energy: -779.858 Base-Backbone interact. energy: -3.128 local terms energy: -818.046902 where: bonds (distance) C4'-P energy: -144.605 bonds (distance) P-C4' energy: -162.359 flat angles C4'-P-C4' energy: -162.925 flat angles P-C4'-P energy: -122.993 tors. eta vs tors. theta energy: -225.165 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: 2, replica: 6 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2585.962564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2585.962564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2589.536473 (E_RNA) where: Base-Base interactions energy: -1785.910 where: short stacking energy: -737.537 Base-Backbone interact. energy: -5.078 local terms energy: -798.548154 where: bonds (distance) C4'-P energy: -137.700 bonds (distance) P-C4' energy: -157.763 flat angles C4'-P-C4' energy: -168.834 flat angles P-C4'-P energy: -118.592 tors. eta vs tors. theta energy: -215.659 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: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2524.760936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.760936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.170329 (E_RNA) where: Base-Base interactions energy: -1752.104 where: short stacking energy: -720.167 Base-Backbone interact. energy: 1.355 local terms energy: -776.421016 where: bonds (distance) C4'-P energy: -137.556 bonds (distance) P-C4' energy: -159.188 flat angles C4'-P-C4' energy: -152.546 flat angles P-C4'-P energy: -118.729 tors. eta vs tors. theta energy: -208.402 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: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -2477.374228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2477.374228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2479.198089 (E_RNA) where: Base-Base interactions energy: -1750.782 where: short stacking energy: -719.475 Base-Backbone interact. energy: -7.906 local terms energy: -720.509782 where: bonds (distance) C4'-P energy: -129.135 bonds (distance) P-C4' energy: -135.510 flat angles C4'-P-C4' energy: -157.220 flat angles P-C4'-P energy: -91.902 tors. eta vs tors. theta energy: -206.743 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -2376.930858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.930858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.369047 (E_RNA) where: Base-Base interactions energy: -1641.679 where: short stacking energy: -666.537 Base-Backbone interact. energy: -0.432 local terms energy: -737.258034 where: bonds (distance) C4'-P energy: -121.160 bonds (distance) P-C4' energy: -144.904 flat angles C4'-P-C4' energy: -166.104 flat angles P-C4'-P energy: -102.343 tors. eta vs tors. theta energy: -202.747 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -2225.082749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.082749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.026225 (E_RNA) where: Base-Base interactions energy: -1511.252 where: short stacking energy: -624.594 Base-Backbone interact. energy: -0.793 local terms energy: -714.981648 where: bonds (distance) C4'-P energy: -133.137 bonds (distance) P-C4' energy: -131.553 flat angles C4'-P-C4' energy: -160.263 flat angles P-C4'-P energy: -103.016 tors. eta vs tors. theta energy: -187.012 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: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -2112.351529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.351529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.626727 (E_RNA) where: Base-Base interactions energy: -1496.887 where: short stacking energy: -614.462 Base-Backbone interact. energy: 1.311 local terms energy: -620.050624 where: bonds (distance) C4'-P energy: -121.639 bonds (distance) P-C4' energy: -114.455 flat angles C4'-P-C4' energy: -135.822 flat angles P-C4'-P energy: -78.172 tors. eta vs tors. theta energy: -169.963 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: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -2008.820469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.820469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.306557 (E_RNA) where: Base-Base interactions energy: -1377.193 where: short stacking energy: -563.080 Base-Backbone interact. energy: -1.182 local terms energy: -634.932081 where: bonds (distance) C4'-P energy: -132.132 bonds (distance) P-C4' energy: -119.697 flat angles C4'-P-C4' energy: -143.677 flat angles P-C4'-P energy: -88.424 tors. eta vs tors. theta energy: -151.003 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1889.038269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.038269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.738738 (E_RNA) where: Base-Base interactions energy: -1347.759 where: short stacking energy: -534.319 Base-Backbone interact. energy: 4.888 local terms energy: -550.867351 where: bonds (distance) C4'-P energy: -110.186 bonds (distance) P-C4' energy: -118.987 flat angles C4'-P-C4' energy: -121.834 flat angles P-C4'-P energy: -71.286 tors. eta vs tors. theta energy: -128.575 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1912.777905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.777905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.609070 (E_RNA) where: Base-Base interactions energy: -1339.162 where: short stacking energy: -536.327 Base-Backbone interact. energy: -1.890 local terms energy: -577.556622 where: bonds (distance) C4'-P energy: -113.617 bonds (distance) P-C4' energy: -116.485 flat angles C4'-P-C4' energy: -129.635 flat angles P-C4'-P energy: -80.364 tors. eta vs tors. theta energy: -137.455 Dist. restrs. and SS energy: 5.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2671.078192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.078192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.482190 (E_RNA) where: Base-Base interactions energy: -1877.609 where: short stacking energy: -772.722 Base-Backbone interact. energy: -6.918 local terms energy: -791.955313 where: bonds (distance) C4'-P energy: -131.149 bonds (distance) P-C4' energy: -154.936 flat angles C4'-P-C4' energy: -171.116 flat angles P-C4'-P energy: -110.384 tors. eta vs tors. theta energy: -224.371 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2594.421144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.421144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2597.415908 (E_RNA) where: Base-Base interactions energy: -1799.302 where: short stacking energy: -736.024 Base-Backbone interact. energy: -2.359 local terms energy: -795.755072 where: bonds (distance) C4'-P energy: -132.029 bonds (distance) P-C4' energy: -151.598 flat angles C4'-P-C4' energy: -170.607 flat angles P-C4'-P energy: -121.264 tors. eta vs tors. theta energy: -220.257 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2484.835965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.835965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.172031 (E_RNA) where: Base-Base interactions energy: -1697.395 where: short stacking energy: -708.465 Base-Backbone interact. energy: -5.620 local terms energy: -785.157449 where: bonds (distance) C4'-P energy: -145.302 bonds (distance) P-C4' energy: -132.830 flat angles C4'-P-C4' energy: -166.411 flat angles P-C4'-P energy: -126.876 tors. eta vs tors. theta energy: -213.738 Dist. restrs. and SS energy: 3.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -2456.814878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.814878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.167222 (E_RNA) where: Base-Base interactions energy: -1708.010 where: short stacking energy: -713.244 Base-Backbone interact. energy: -3.290 local terms energy: -747.867344 where: bonds (distance) C4'-P energy: -139.499 bonds (distance) P-C4' energy: -134.186 flat angles C4'-P-C4' energy: -162.404 flat angles P-C4'-P energy: -104.657 tors. eta vs tors. theta energy: -207.121 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -2364.853210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2364.853210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2366.183533 (E_RNA) where: Base-Base interactions energy: -1662.274 where: short stacking energy: -662.648 Base-Backbone interact. energy: -3.056 local terms energy: -700.853532 where: bonds (distance) C4'-P energy: -122.489 bonds (distance) P-C4' energy: -132.111 flat angles C4'-P-C4' energy: -160.333 flat angles P-C4'-P energy: -102.067 tors. eta vs tors. theta energy: -183.853 Dist. restrs. and SS energy: 1.330 (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: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -2246.150730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.150730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.817097 (E_RNA) where: Base-Base interactions energy: -1583.499 where: short stacking energy: -660.132 Base-Backbone interact. energy: -0.357 local terms energy: -666.961273 where: bonds (distance) C4'-P energy: -123.380 bonds (distance) P-C4' energy: -134.784 flat angles C4'-P-C4' energy: -133.343 flat angles P-C4'-P energy: -91.970 tors. eta vs tors. theta energy: -183.484 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -2140.193131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.193131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.600154 (E_RNA) where: Base-Base interactions energy: -1494.627 where: short stacking energy: -628.849 Base-Backbone interact. energy: 2.183 local terms energy: -651.155644 where: bonds (distance) C4'-P energy: -125.041 bonds (distance) P-C4' energy: -125.786 flat angles C4'-P-C4' energy: -146.371 flat angles P-C4'-P energy: -74.022 tors. eta vs tors. theta energy: -179.935 Dist. restrs. and SS energy: 3.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -2054.352594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.352594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.787896 (E_RNA) where: Base-Base interactions energy: -1422.665 where: short stacking energy: -608.190 Base-Backbone interact. energy: 3.392 local terms energy: -637.514673 where: bonds (distance) C4'-P energy: -122.251 bonds (distance) P-C4' energy: -112.387 flat angles C4'-P-C4' energy: -147.027 flat angles P-C4'-P energy: -87.774 tors. eta vs tors. theta energy: -168.075 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: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1902.270026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.270026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.546085 (E_RNA) where: Base-Base interactions energy: -1318.105 where: short stacking energy: -531.915 Base-Backbone interact. energy: 4.932 local terms energy: -593.373119 where: bonds (distance) C4'-P energy: -148.253 bonds (distance) P-C4' energy: -96.069 flat angles C4'-P-C4' energy: -125.610 flat angles P-C4'-P energy: -77.354 tors. eta vs tors. theta energy: -146.087 Dist. restrs. and SS energy: 4.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1918.833457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.833457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.794573 (E_RNA) where: Base-Base interactions energy: -1317.165 where: short stacking energy: -531.788 Base-Backbone interact. energy: 1.877 local terms energy: -609.507477 where: bonds (distance) C4'-P energy: -108.416 bonds (distance) P-C4' energy: -130.968 flat angles C4'-P-C4' energy: -134.472 flat angles P-C4'-P energy: -83.882 tors. eta vs tors. theta energy: -151.770 Dist. restrs. and SS energy: 5.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2696.150913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.150913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.269660 (E_RNA) where: Base-Base interactions energy: -1888.059 where: short stacking energy: -771.334 Base-Backbone interact. energy: -3.002 local terms energy: -811.209313 where: bonds (distance) C4'-P energy: -139.032 bonds (distance) P-C4' energy: -161.538 flat angles C4'-P-C4' energy: -174.395 flat angles P-C4'-P energy: -107.436 tors. eta vs tors. theta energy: -228.808 Dist. restrs. and SS energy: 6.119 (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: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2559.668749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.668749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.894585 (E_RNA) where: Base-Base interactions energy: -1803.378 where: short stacking energy: -736.948 Base-Backbone interact. energy: 0.170 local terms energy: -758.686860 where: bonds (distance) C4'-P energy: -144.717 bonds (distance) P-C4' energy: -141.403 flat angles C4'-P-C4' energy: -160.855 flat angles P-C4'-P energy: -107.312 tors. eta vs tors. theta energy: -204.400 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2523.202675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.202675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.183957 (E_RNA) where: Base-Base interactions energy: -1744.054 where: short stacking energy: -729.309 Base-Backbone interact. energy: -4.193 local terms energy: -777.937177 where: bonds (distance) C4'-P energy: -145.905 bonds (distance) P-C4' energy: -158.427 flat angles C4'-P-C4' energy: -148.609 flat angles P-C4'-P energy: -113.235 tors. eta vs tors. theta energy: -211.761 Dist. restrs. and SS energy: 2.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -2446.055242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.055242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.752081 (E_RNA) where: Base-Base interactions energy: -1683.172 where: short stacking energy: -716.358 Base-Backbone interact. energy: -3.964 local terms energy: -760.615903 where: bonds (distance) C4'-P energy: -146.920 bonds (distance) P-C4' energy: -129.980 flat angles C4'-P-C4' energy: -157.068 flat angles P-C4'-P energy: -116.592 tors. eta vs tors. theta energy: -210.057 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -2378.603222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2378.603222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2382.606403 (E_RNA) where: Base-Base interactions energy: -1626.334 where: short stacking energy: -668.997 Base-Backbone interact. energy: -3.141 local terms energy: -753.131057 where: bonds (distance) C4'-P energy: -146.663 bonds (distance) P-C4' energy: -144.548 flat angles C4'-P-C4' energy: -161.155 flat angles P-C4'-P energy: -101.752 tors. eta vs tors. theta energy: -199.014 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -2259.168877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.168877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2263.219124 (E_RNA) where: Base-Base interactions energy: -1539.406 where: short stacking energy: -663.094 Base-Backbone interact. energy: -1.429 local terms energy: -722.384026 where: bonds (distance) C4'-P energy: -135.577 bonds (distance) P-C4' energy: -134.305 flat angles C4'-P-C4' energy: -158.863 flat angles P-C4'-P energy: -97.310 tors. eta vs tors. theta energy: -196.330 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -2164.781595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.781595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.388519 (E_RNA) where: Base-Base interactions energy: -1477.137 where: short stacking energy: -626.478 Base-Backbone interact. energy: -2.744 local terms energy: -693.507804 where: bonds (distance) C4'-P energy: -140.875 bonds (distance) P-C4' energy: -135.315 flat angles C4'-P-C4' energy: -136.809 flat angles P-C4'-P energy: -97.778 tors. eta vs tors. theta energy: -182.731 Dist. restrs. and SS energy: 8.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -2004.568077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.568077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.452808 (E_RNA) where: Base-Base interactions energy: -1378.504 where: short stacking energy: -570.390 Base-Backbone interact. energy: -3.743 local terms energy: -631.206059 where: bonds (distance) C4'-P energy: -114.607 bonds (distance) P-C4' energy: -137.472 flat angles C4'-P-C4' energy: -146.619 flat angles P-C4'-P energy: -72.775 tors. eta vs tors. theta energy: -159.733 Dist. restrs. and SS energy: 8.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1935.128157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.128157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.443945 (E_RNA) where: Base-Base interactions energy: -1373.717 where: short stacking energy: -555.182 Base-Backbone interact. energy: 0.047 local terms energy: -567.774116 where: bonds (distance) C4'-P energy: -97.982 bonds (distance) P-C4' energy: -112.592 flat angles C4'-P-C4' energy: -128.025 flat angles P-C4'-P energy: -76.500 tors. eta vs tors. theta energy: -152.675 Dist. restrs. and SS energy: 6.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1905.754135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.754135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.743091 (E_RNA) where: Base-Base interactions energy: -1357.836 where: short stacking energy: -562.140 Base-Backbone interact. energy: -0.566 local terms energy: -551.341222 where: bonds (distance) C4'-P energy: -96.923 bonds (distance) P-C4' energy: -113.268 flat angles C4'-P-C4' energy: -139.112 flat angles P-C4'-P energy: -67.878 tors. eta vs tors. theta energy: -134.160 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: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2693.343831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.343831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.094259 (E_RNA) where: Base-Base interactions energy: -1874.134 where: short stacking energy: -773.407 Base-Backbone interact. energy: -5.765 local terms energy: -820.195771 where: bonds (distance) C4'-P energy: -137.043 bonds (distance) P-C4' energy: -160.741 flat angles C4'-P-C4' energy: -177.052 flat angles P-C4'-P energy: -115.609 tors. eta vs tors. theta energy: -229.751 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2590.855286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2590.855286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2592.486337 (E_RNA) where: Base-Base interactions energy: -1825.847 where: short stacking energy: -753.054 Base-Backbone interact. energy: -2.391 local terms energy: -764.248162 where: bonds (distance) C4'-P energy: -136.999 bonds (distance) P-C4' energy: -142.345 flat angles C4'-P-C4' energy: -166.499 flat angles P-C4'-P energy: -107.457 tors. eta vs tors. theta energy: -210.948 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2485.469370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.469370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2487.904437 (E_RNA) where: Base-Base interactions energy: -1736.255 where: short stacking energy: -737.180 Base-Backbone interact. energy: -4.570 local terms energy: -747.079138 where: bonds (distance) C4'-P energy: -137.778 bonds (distance) P-C4' energy: -129.089 flat angles C4'-P-C4' energy: -150.125 flat angles P-C4'-P energy: -115.875 tors. eta vs tors. theta energy: -214.213 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -2450.723267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.723267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.367537 (E_RNA) where: Base-Base interactions energy: -1689.515 where: short stacking energy: -683.343 Base-Backbone interact. energy: -3.723 local terms energy: -759.128737 where: bonds (distance) C4'-P energy: -143.099 bonds (distance) P-C4' energy: -147.405 flat angles C4'-P-C4' energy: -149.138 flat angles P-C4'-P energy: -112.120 tors. eta vs tors. theta energy: -207.367 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: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -2344.206720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.206720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.327393 (E_RNA) where: Base-Base interactions energy: -1657.058 where: short stacking energy: -676.323 Base-Backbone interact. energy: 1.554 local terms energy: -692.824050 where: bonds (distance) C4'-P energy: -128.268 bonds (distance) P-C4' energy: -133.174 flat angles C4'-P-C4' energy: -148.391 flat angles P-C4'-P energy: -97.465 tors. eta vs tors. theta energy: -185.526 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -2210.072164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.072164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.615420 (E_RNA) where: Base-Base interactions energy: -1525.226 where: short stacking energy: -622.623 Base-Backbone interact. energy: -2.924 local terms energy: -684.465270 where: bonds (distance) C4'-P energy: -131.139 bonds (distance) P-C4' energy: -133.695 flat angles C4'-P-C4' energy: -142.519 flat angles P-C4'-P energy: -91.964 tors. eta vs tors. theta energy: -185.148 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: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -2147.065966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.065966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.347220 (E_RNA) where: Base-Base interactions energy: -1488.468 where: short stacking energy: -636.159 Base-Backbone interact. energy: -1.705 local terms energy: -662.174133 where: bonds (distance) C4'-P energy: -111.033 bonds (distance) P-C4' energy: -135.005 flat angles C4'-P-C4' energy: -144.572 flat angles P-C4'-P energy: -94.777 tors. eta vs tors. theta energy: -176.787 Dist. restrs. and SS energy: 5.281 (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: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -2008.163756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.163756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.303829 (E_RNA) where: Base-Base interactions energy: -1391.598 where: short stacking energy: -557.384 Base-Backbone interact. energy: -7.297 local terms energy: -612.408762 where: bonds (distance) C4'-P energy: -118.685 bonds (distance) P-C4' energy: -129.658 flat angles C4'-P-C4' energy: -132.189 flat angles P-C4'-P energy: -87.672 tors. eta vs tors. theta energy: -144.204 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: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1988.781876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.781876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.667829 (E_RNA) where: Base-Base interactions energy: -1406.522 where: short stacking energy: -578.093 Base-Backbone interact. energy: 2.876 local terms energy: -591.021510 where: bonds (distance) C4'-P energy: -116.253 bonds (distance) P-C4' energy: -119.483 flat angles C4'-P-C4' energy: -138.824 flat angles P-C4'-P energy: -80.162 tors. eta vs tors. theta energy: -136.299 Dist. restrs. and SS energy: 5.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1886.877688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.877688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.334753 (E_RNA) where: Base-Base interactions energy: -1309.244 where: short stacking energy: -528.584 Base-Backbone interact. energy: 1.238 local terms energy: -583.328825 where: bonds (distance) C4'-P energy: -116.068 bonds (distance) P-C4' energy: -117.590 flat angles C4'-P-C4' energy: -136.681 flat angles P-C4'-P energy: -75.034 tors. eta vs tors. theta energy: -137.956 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: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2635.576148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.576148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.731062 (E_RNA) where: Base-Base interactions energy: -1839.416 where: short stacking energy: -781.380 Base-Backbone interact. energy: -5.779 local terms energy: -797.535750 where: bonds (distance) C4'-P energy: -146.938 bonds (distance) P-C4' energy: -138.038 flat angles C4'-P-C4' energy: -177.634 flat angles P-C4'-P energy: -110.275 tors. eta vs tors. theta energy: -224.650 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: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2571.951942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2571.951942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2573.294789 (E_RNA) where: Base-Base interactions energy: -1785.990 where: short stacking energy: -754.074 Base-Backbone interact. energy: -3.294 local terms energy: -784.010104 where: bonds (distance) C4'-P energy: -124.476 bonds (distance) P-C4' energy: -157.620 flat angles C4'-P-C4' energy: -180.771 flat angles P-C4'-P energy: -103.260 tors. eta vs tors. theta energy: -217.883 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: 333 Temperature: 1.000000 Total energy: -2525.030830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.030830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.522596 (E_RNA) where: Base-Base interactions energy: -1752.341 where: short stacking energy: -745.662 Base-Backbone interact. energy: -1.963 local terms energy: -775.219067 where: bonds (distance) C4'-P energy: -148.652 bonds (distance) P-C4' energy: -140.386 flat angles C4'-P-C4' energy: -170.769 flat angles P-C4'-P energy: -110.704 tors. eta vs tors. theta energy: -204.708 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -2419.670523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.670523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.797579 (E_RNA) where: Base-Base interactions energy: -1671.930 where: short stacking energy: -711.119 Base-Backbone interact. energy: -4.465 local terms energy: -745.402536 where: bonds (distance) C4'-P energy: -116.896 bonds (distance) P-C4' energy: -139.184 flat angles C4'-P-C4' energy: -172.015 flat angles P-C4'-P energy: -110.713 tors. eta vs tors. theta energy: -206.595 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -2306.428132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2306.428132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2308.795115 (E_RNA) where: Base-Base interactions energy: -1613.596 where: short stacking energy: -665.492 Base-Backbone interact. energy: -2.543 local terms energy: -692.655860 where: bonds (distance) C4'-P energy: -137.025 bonds (distance) P-C4' energy: -134.416 flat angles C4'-P-C4' energy: -140.572 flat angles P-C4'-P energy: -91.022 tors. eta vs tors. theta energy: -189.621 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: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -2227.399977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.399977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.905687 (E_RNA) where: Base-Base interactions energy: -1541.588 where: short stacking energy: -650.965 Base-Backbone interact. energy: -3.321 local terms energy: -684.996514 where: bonds (distance) C4'-P energy: -115.348 bonds (distance) P-C4' energy: -140.955 flat angles C4'-P-C4' energy: -161.614 flat angles P-C4'-P energy: -85.492 tors. eta vs tors. theta energy: -181.588 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: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -2086.011367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.011367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.680938 (E_RNA) where: Base-Base interactions energy: -1466.212 where: short stacking energy: -601.274 Base-Backbone interact. energy: 1.382 local terms energy: -623.850571 where: bonds (distance) C4'-P energy: -121.461 bonds (distance) P-C4' energy: -114.960 flat angles C4'-P-C4' energy: -137.268 flat angles P-C4'-P energy: -95.473 tors. eta vs tors. theta energy: -154.689 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -2047.007389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.007389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.972649 (E_RNA) where: Base-Base interactions energy: -1417.578 where: short stacking energy: -591.333 Base-Backbone interact. energy: 2.687 local terms energy: -637.082344 where: bonds (distance) C4'-P energy: -121.676 bonds (distance) P-C4' energy: -115.557 flat angles C4'-P-C4' energy: -143.624 flat angles P-C4'-P energy: -88.167 tors. eta vs tors. theta energy: -168.059 Dist. restrs. and SS energy: 4.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1950.490385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.490385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.200577 (E_RNA) where: Base-Base interactions energy: -1352.484 where: short stacking energy: -536.714 Base-Backbone interact. energy: -1.866 local terms energy: -598.850580 where: bonds (distance) C4'-P energy: -106.600 bonds (distance) P-C4' energy: -146.998 flat angles C4'-P-C4' energy: -129.547 flat angles P-C4'-P energy: -86.714 tors. eta vs tors. theta energy: -128.992 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1879.397948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.397948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.613854 (E_RNA) where: Base-Base interactions energy: -1289.747 where: short stacking energy: -516.634 Base-Backbone interact. energy: 0.339 local terms energy: -598.205975 where: bonds (distance) C4'-P energy: -115.222 bonds (distance) P-C4' energy: -128.081 flat angles C4'-P-C4' energy: -131.682 flat angles P-C4'-P energy: -88.997 tors. eta vs tors. theta energy: -134.224 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: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2661.560443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.560443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.389671 (E_RNA) where: Base-Base interactions energy: -1839.600 where: short stacking energy: -767.856 Base-Backbone interact. energy: -2.426 local terms energy: -823.363093 where: bonds (distance) C4'-P energy: -146.797 bonds (distance) P-C4' energy: -162.482 flat angles C4'-P-C4' energy: -170.159 flat angles P-C4'-P energy: -121.150 tors. eta vs tors. theta energy: -222.776 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: 2, replica: 6 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2621.496378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.496378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.279240 (E_RNA) where: Base-Base interactions energy: -1811.954 where: short stacking energy: -750.664 Base-Backbone interact. energy: -3.987 local terms energy: -807.338300 where: bonds (distance) C4'-P energy: -149.154 bonds (distance) P-C4' energy: -151.668 flat angles C4'-P-C4' energy: -170.503 flat angles P-C4'-P energy: -116.482 tors. eta vs tors. theta energy: -219.532 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2542.294604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.294604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.881890 (E_RNA) where: Base-Base interactions energy: -1751.964 where: short stacking energy: -743.938 Base-Backbone interact. energy: -3.633 local terms energy: -790.284923 where: bonds (distance) C4'-P energy: -141.533 bonds (distance) P-C4' energy: -139.551 flat angles C4'-P-C4' energy: -177.738 flat angles P-C4'-P energy: -109.863 tors. eta vs tors. theta energy: -221.600 Dist. restrs. and SS energy: 3.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -2435.328707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.328707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.468800 (E_RNA) where: Base-Base interactions energy: -1672.825 where: short stacking energy: -699.323 Base-Backbone interact. energy: -1.398 local terms energy: -764.246203 where: bonds (distance) C4'-P energy: -137.023 bonds (distance) P-C4' energy: -145.899 flat angles C4'-P-C4' energy: -156.527 flat angles P-C4'-P energy: -113.304 tors. eta vs tors. theta energy: -211.494 Dist. restrs. and SS energy: 3.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -2317.148297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.148297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2320.013489 (E_RNA) where: Base-Base interactions energy: -1627.348 where: short stacking energy: -643.785 Base-Backbone interact. energy: -2.857 local terms energy: -689.808871 where: bonds (distance) C4'-P energy: -117.351 bonds (distance) P-C4' energy: -121.301 flat angles C4'-P-C4' energy: -149.724 flat angles P-C4'-P energy: -112.840 tors. eta vs tors. theta energy: -188.592 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: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -2186.411044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.411044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.069878 (E_RNA) where: Base-Base interactions energy: -1535.515 where: short stacking energy: -611.154 Base-Backbone interact. energy: -1.556 local terms energy: -651.999073 where: bonds (distance) C4'-P energy: -125.487 bonds (distance) P-C4' energy: -118.613 flat angles C4'-P-C4' energy: -159.034 flat angles P-C4'-P energy: -88.637 tors. eta vs tors. theta energy: -160.228 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -2129.052793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.052793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.067519 (E_RNA) where: Base-Base interactions energy: -1498.302 where: short stacking energy: -635.711 Base-Backbone interact. energy: 5.279 local terms energy: -639.044551 where: bonds (distance) C4'-P energy: -111.552 bonds (distance) P-C4' energy: -127.128 flat angles C4'-P-C4' energy: -147.706 flat angles P-C4'-P energy: -97.677 tors. eta vs tors. theta energy: -154.982 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -2093.857358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.857358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.166180 (E_RNA) where: Base-Base interactions energy: -1445.530 where: short stacking energy: -612.242 Base-Backbone interact. energy: -1.700 local terms energy: -648.935983 where: bonds (distance) C4'-P energy: -135.358 bonds (distance) P-C4' energy: -120.430 flat angles C4'-P-C4' energy: -138.289 flat angles P-C4'-P energy: -87.635 tors. eta vs tors. theta energy: -167.224 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: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1976.432456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.432456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.601272 (E_RNA) where: Base-Base interactions energy: -1378.208 where: short stacking energy: -562.475 Base-Backbone interact. energy: -2.499 local terms energy: -598.894433 where: bonds (distance) C4'-P energy: -111.729 bonds (distance) P-C4' energy: -123.366 flat angles C4'-P-C4' energy: -138.048 flat angles P-C4'-P energy: -77.660 tors. eta vs tors. theta energy: -148.091 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1927.143000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.143000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.650256 (E_RNA) where: Base-Base interactions energy: -1350.555 where: short stacking energy: -554.823 Base-Backbone interact. energy: -3.544 local terms energy: -576.551226 where: bonds (distance) C4'-P energy: -100.859 bonds (distance) P-C4' energy: -129.768 flat angles C4'-P-C4' energy: -128.944 flat angles P-C4'-P energy: -73.584 tors. eta vs tors. theta energy: -143.396 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: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2662.746903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.746903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.040265 (E_RNA) where: Base-Base interactions energy: -1861.957 where: short stacking energy: -776.193 Base-Backbone interact. energy: -2.047 local terms energy: -803.035697 where: bonds (distance) C4'-P energy: -161.196 bonds (distance) P-C4' energy: -149.099 flat angles C4'-P-C4' energy: -177.033 flat angles P-C4'-P energy: -98.300 tors. eta vs tors. theta energy: -217.407 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2624.111565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.111565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.085261 (E_RNA) where: Base-Base interactions energy: -1839.697 where: short stacking energy: -773.113 Base-Backbone interact. energy: -3.757 local terms energy: -782.631119 where: bonds (distance) C4'-P energy: -137.910 bonds (distance) P-C4' energy: -162.293 flat angles C4'-P-C4' energy: -159.102 flat angles P-C4'-P energy: -109.466 tors. eta vs tors. theta energy: -213.859 Dist. restrs. and SS energy: 1.974 (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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2524.142351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.142351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.351324 (E_RNA) where: Base-Base interactions energy: -1760.563 where: short stacking energy: -751.436 Base-Backbone interact. energy: -2.537 local terms energy: -763.251615 where: bonds (distance) C4'-P energy: -145.540 bonds (distance) P-C4' energy: -146.714 flat angles C4'-P-C4' energy: -155.078 flat angles P-C4'-P energy: -97.506 tors. eta vs tors. theta energy: -218.414 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -2456.584722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.584722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.714122 (E_RNA) where: Base-Base interactions energy: -1670.289 where: short stacking energy: -730.337 Base-Backbone interact. energy: -2.987 local terms energy: -785.438199 where: bonds (distance) C4'-P energy: -148.221 bonds (distance) P-C4' energy: -138.031 flat angles C4'-P-C4' energy: -171.309 flat angles P-C4'-P energy: -109.683 tors. eta vs tors. theta energy: -218.194 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -2339.511406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.511406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.521687 (E_RNA) where: Base-Base interactions energy: -1604.398 where: short stacking energy: -658.677 Base-Backbone interact. energy: -3.794 local terms energy: -733.328910 where: bonds (distance) C4'-P energy: -146.819 bonds (distance) P-C4' energy: -142.017 flat angles C4'-P-C4' energy: -164.703 flat angles P-C4'-P energy: -90.645 tors. eta vs tors. theta energy: -189.145 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: 6, replica: 2 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -2222.735054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.735054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.885382 (E_RNA) where: Base-Base interactions energy: -1526.911 where: short stacking energy: -641.167 Base-Backbone interact. energy: 1.678 local terms energy: -700.652400 where: bonds (distance) C4'-P energy: -124.791 bonds (distance) P-C4' energy: -140.960 flat angles C4'-P-C4' energy: -148.497 flat angles P-C4'-P energy: -104.541 tors. eta vs tors. theta energy: -181.864 Dist. restrs. and SS energy: 3.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -2073.045229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.045229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.289663 (E_RNA) where: Base-Base interactions energy: -1440.636 where: short stacking energy: -587.485 Base-Backbone interact. energy: -0.116 local terms energy: -634.537959 where: bonds (distance) C4'-P energy: -124.416 bonds (distance) P-C4' energy: -116.737 flat angles C4'-P-C4' energy: -145.650 flat angles P-C4'-P energy: -89.472 tors. eta vs tors. theta energy: -158.263 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -2062.057690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.057690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.510673 (E_RNA) where: Base-Base interactions energy: -1435.018 where: short stacking energy: -607.876 Base-Backbone interact. energy: -2.804 local terms energy: -631.688281 where: bonds (distance) C4'-P energy: -120.574 bonds (distance) P-C4' energy: -137.543 flat angles C4'-P-C4' energy: -138.070 flat angles P-C4'-P energy: -77.635 tors. eta vs tors. theta energy: -157.865 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1980.337510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.337510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.192358 (E_RNA) where: Base-Base interactions energy: -1383.574 where: short stacking energy: -585.742 Base-Backbone interact. energy: 0.124 local terms energy: -602.741966 where: bonds (distance) C4'-P energy: -96.250 bonds (distance) P-C4' energy: -144.194 flat angles C4'-P-C4' energy: -129.158 flat angles P-C4'-P energy: -78.156 tors. eta vs tors. theta energy: -154.983 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: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1866.979681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.979681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.721086 (E_RNA) where: Base-Base interactions energy: -1331.685 where: short stacking energy: -548.018 Base-Backbone interact. energy: 3.701 local terms energy: -543.736789 where: bonds (distance) C4'-P energy: -110.762 bonds (distance) P-C4' energy: -116.489 flat angles C4'-P-C4' energy: -109.831 flat angles P-C4'-P energy: -66.887 tors. eta vs tors. theta energy: -139.768 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2654.032247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2654.032247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.894812 (E_RNA) where: Base-Base interactions energy: -1844.267 where: short stacking energy: -775.023 Base-Backbone interact. energy: -3.609 local terms energy: -811.018777 where: bonds (distance) C4'-P energy: -151.854 bonds (distance) P-C4' energy: -141.509 flat angles C4'-P-C4' energy: -180.536 flat angles P-C4'-P energy: -117.303 tors. eta vs tors. theta energy: -219.818 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: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2608.938312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.938312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.626974 (E_RNA) where: Base-Base interactions energy: -1825.665 where: short stacking energy: -776.846 Base-Backbone interact. energy: -2.649 local terms energy: -783.313500 where: bonds (distance) C4'-P energy: -134.128 bonds (distance) P-C4' energy: -148.089 flat angles C4'-P-C4' energy: -173.837 flat angles P-C4'-P energy: -108.305 tors. eta vs tors. theta energy: -218.955 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2539.165615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.165615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.754903 (E_RNA) where: Base-Base interactions energy: -1763.531 where: short stacking energy: -742.490 Base-Backbone interact. energy: -3.233 local terms energy: -774.990757 where: bonds (distance) C4'-P energy: -141.021 bonds (distance) P-C4' energy: -160.696 flat angles C4'-P-C4' energy: -154.560 flat angles P-C4'-P energy: -95.466 tors. eta vs tors. theta energy: -223.247 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -2475.933114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.933114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2477.836314 (E_RNA) where: Base-Base interactions energy: -1721.447 where: short stacking energy: -705.429 Base-Backbone interact. energy: -4.530 local terms energy: -751.859664 where: bonds (distance) C4'-P energy: -131.666 bonds (distance) P-C4' energy: -143.908 flat angles C4'-P-C4' energy: -152.771 flat angles P-C4'-P energy: -114.753 tors. eta vs tors. theta energy: -208.762 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -2369.485399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.485399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.045985 (E_RNA) where: Base-Base interactions energy: -1663.988 where: short stacking energy: -702.343 Base-Backbone interact. energy: -4.401 local terms energy: -703.656979 where: bonds (distance) C4'-P energy: -125.250 bonds (distance) P-C4' energy: -131.695 flat angles C4'-P-C4' energy: -154.513 flat angles P-C4'-P energy: -100.228 tors. eta vs tors. theta energy: -191.971 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -2185.395053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.395053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.716250 (E_RNA) where: Base-Base interactions energy: -1558.111 where: short stacking energy: -642.682 Base-Backbone interact. energy: -0.698 local terms energy: -628.907488 where: bonds (distance) C4'-P energy: -122.759 bonds (distance) P-C4' energy: -103.537 flat angles C4'-P-C4' energy: -146.616 flat angles P-C4'-P energy: -80.240 tors. eta vs tors. theta energy: -175.756 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -2067.065524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.065524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.108159 (E_RNA) where: Base-Base interactions energy: -1434.859 where: short stacking energy: -587.886 Base-Backbone interact. energy: -0.579 local terms energy: -634.669492 where: bonds (distance) C4'-P energy: -112.079 bonds (distance) P-C4' energy: -126.638 flat angles C4'-P-C4' energy: -145.372 flat angles P-C4'-P energy: -89.256 tors. eta vs tors. theta energy: -161.324 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: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -2047.719759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.719759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.036387 (E_RNA) where: Base-Base interactions energy: -1402.559 where: short stacking energy: -571.409 Base-Backbone interact. energy: -2.273 local terms energy: -646.203776 where: bonds (distance) C4'-P energy: -113.116 bonds (distance) P-C4' energy: -141.308 flat angles C4'-P-C4' energy: -140.792 flat angles P-C4'-P energy: -95.665 tors. eta vs tors. theta energy: -155.322 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: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -2009.549438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.549438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.579340 (E_RNA) where: Base-Base interactions energy: -1385.713 where: short stacking energy: -557.263 Base-Backbone interact. energy: -0.241 local terms energy: -626.625097 where: bonds (distance) C4'-P energy: -120.031 bonds (distance) P-C4' energy: -140.658 flat angles C4'-P-C4' energy: -125.357 flat angles P-C4'-P energy: -81.190 tors. eta vs tors. theta energy: -159.390 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1835.858270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.858270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.978683 (E_RNA) where: Base-Base interactions energy: -1282.899 where: short stacking energy: -509.928 Base-Backbone interact. energy: 0.012 local terms energy: -556.092101 where: bonds (distance) C4'-P energy: -115.893 bonds (distance) P-C4' energy: -115.113 flat angles C4'-P-C4' energy: -125.215 flat angles P-C4'-P energy: -67.399 tors. eta vs tors. theta energy: -132.471 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: 1, replica: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2661.252628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.252628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.627799 (E_RNA) where: Base-Base interactions energy: -1849.099 where: short stacking energy: -785.825 Base-Backbone interact. energy: -3.505 local terms energy: -814.024524 where: bonds (distance) C4'-P energy: -153.663 bonds (distance) P-C4' energy: -150.297 flat angles C4'-P-C4' energy: -167.874 flat angles P-C4'-P energy: -109.004 tors. eta vs tors. theta energy: -233.187 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2593.321502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.321502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.657117 (E_RNA) where: Base-Base interactions energy: -1825.147 where: short stacking energy: -783.708 Base-Backbone interact. energy: -0.581 local terms energy: -773.929522 where: bonds (distance) C4'-P energy: -141.183 bonds (distance) P-C4' energy: -128.631 flat angles C4'-P-C4' energy: -167.657 flat angles P-C4'-P energy: -109.910 tors. eta vs tors. theta energy: -226.548 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2497.221669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2497.221669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.128456 (E_RNA) where: Base-Base interactions energy: -1714.213 where: short stacking energy: -702.377 Base-Backbone interact. energy: -3.458 local terms energy: -782.457748 where: bonds (distance) C4'-P energy: -142.622 bonds (distance) P-C4' energy: -152.605 flat angles C4'-P-C4' energy: -157.442 flat angles P-C4'-P energy: -115.395 tors. eta vs tors. theta energy: -214.395 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: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -2466.524616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.524616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.863967 (E_RNA) where: Base-Base interactions energy: -1707.368 where: short stacking energy: -714.361 Base-Backbone interact. energy: -1.231 local terms energy: -760.265333 where: bonds (distance) C4'-P energy: -135.534 bonds (distance) P-C4' energy: -131.777 flat angles C4'-P-C4' energy: -175.265 flat angles P-C4'-P energy: -103.027 tors. eta vs tors. theta energy: -214.662 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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -2428.432905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.432905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.885368 (E_RNA) where: Base-Base interactions energy: -1701.068 where: short stacking energy: -738.296 Base-Backbone interact. energy: 4.644 local terms energy: -734.461183 where: bonds (distance) C4'-P energy: -134.594 bonds (distance) P-C4' energy: -120.741 flat angles C4'-P-C4' energy: -145.222 flat angles P-C4'-P energy: -113.800 tors. eta vs tors. theta energy: -220.104 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -2180.739598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.739598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.810755 (E_RNA) where: Base-Base interactions energy: -1506.543 where: short stacking energy: -613.626 Base-Backbone interact. energy: -5.321 local terms energy: -670.947226 where: bonds (distance) C4'-P energy: -124.768 bonds (distance) P-C4' energy: -130.693 flat angles C4'-P-C4' energy: -142.778 flat angles P-C4'-P energy: -105.110 tors. eta vs tors. theta energy: -167.599 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -2148.822953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.822953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.316012 (E_RNA) where: Base-Base interactions energy: -1508.215 where: short stacking energy: -626.082 Base-Backbone interact. energy: -1.728 local terms energy: -641.372621 where: bonds (distance) C4'-P energy: -123.876 bonds (distance) P-C4' energy: -108.706 flat angles C4'-P-C4' energy: -139.115 flat angles P-C4'-P energy: -96.283 tors. eta vs tors. theta energy: -173.392 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: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -2052.916653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.916653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.316919 (E_RNA) where: Base-Base interactions energy: -1397.700 where: short stacking energy: -556.837 Base-Backbone interact. energy: 1.593 local terms energy: -659.209537 where: bonds (distance) C4'-P energy: -111.457 bonds (distance) P-C4' energy: -145.639 flat angles C4'-P-C4' energy: -143.344 flat angles P-C4'-P energy: -99.756 tors. eta vs tors. theta energy: -159.013 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1983.468665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.468665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.354870 (E_RNA) where: Base-Base interactions energy: -1381.547 where: short stacking energy: -549.709 Base-Backbone interact. energy: -3.168 local terms energy: -601.639517 where: bonds (distance) C4'-P energy: -103.960 bonds (distance) P-C4' energy: -128.339 flat angles C4'-P-C4' energy: -114.099 flat angles P-C4'-P energy: -101.812 tors. eta vs tors. theta energy: -153.429 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1890.680092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.680092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.294617 (E_RNA) where: Base-Base interactions energy: -1352.098 where: short stacking energy: -531.440 Base-Backbone interact. energy: -3.728 local terms energy: -539.468106 where: bonds (distance) C4'-P energy: -89.912 bonds (distance) P-C4' energy: -115.051 flat angles C4'-P-C4' energy: -125.210 flat angles P-C4'-P energy: -91.005 tors. eta vs tors. theta energy: -118.289 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2671.254808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.254808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.131526 (E_RNA) where: Base-Base interactions energy: -1847.306 where: short stacking energy: -767.933 Base-Backbone interact. energy: -2.329 local terms energy: -826.496733 where: bonds (distance) C4'-P energy: -149.313 bonds (distance) P-C4' energy: -162.535 flat angles C4'-P-C4' energy: -171.572 flat angles P-C4'-P energy: -111.964 tors. eta vs tors. theta energy: -231.113 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: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2651.228881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.228881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.671075 (E_RNA) where: Base-Base interactions energy: -1851.468 where: short stacking energy: -759.581 Base-Backbone interact. energy: -7.054 local terms energy: -797.149120 where: bonds (distance) C4'-P energy: -161.695 bonds (distance) P-C4' energy: -136.960 flat angles C4'-P-C4' energy: -167.473 flat angles P-C4'-P energy: -103.799 tors. eta vs tors. theta energy: -227.223 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2550.656164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.656164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.094001 (E_RNA) where: Base-Base interactions energy: -1780.554 where: short stacking energy: -766.876 Base-Backbone interact. energy: 0.620 local terms energy: -772.160699 where: bonds (distance) C4'-P energy: -129.478 bonds (distance) P-C4' energy: -150.944 flat angles C4'-P-C4' energy: -161.826 flat angles P-C4'-P energy: -107.900 tors. eta vs tors. theta energy: -222.012 Dist. restrs. and SS energy: 1.438 (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: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -2446.185659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.185659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.705272 (E_RNA) where: Base-Base interactions energy: -1693.353 where: short stacking energy: -706.768 Base-Backbone interact. energy: -2.051 local terms energy: -757.300682 where: bonds (distance) C4'-P energy: -128.078 bonds (distance) P-C4' energy: -144.956 flat angles C4'-P-C4' energy: -164.365 flat angles P-C4'-P energy: -110.134 tors. eta vs tors. theta energy: -209.767 Dist. restrs. and SS energy: 6.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -2340.361557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.361557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.220544 (E_RNA) where: Base-Base interactions energy: -1607.462 where: short stacking energy: -691.444 Base-Backbone interact. energy: -2.596 local terms energy: -732.162317 where: bonds (distance) C4'-P energy: -116.089 bonds (distance) P-C4' energy: -141.611 flat angles C4'-P-C4' energy: -152.436 flat angles P-C4'-P energy: -116.347 tors. eta vs tors. theta energy: -205.678 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: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -2199.452249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.452249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2201.910559 (E_RNA) where: Base-Base interactions energy: -1518.165 where: short stacking energy: -631.027 Base-Backbone interact. energy: 0.157 local terms energy: -683.902564 where: bonds (distance) C4'-P energy: -132.347 bonds (distance) P-C4' energy: -132.242 flat angles C4'-P-C4' energy: -155.646 flat angles P-C4'-P energy: -93.916 tors. eta vs tors. theta energy: -169.752 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: 7, replica: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -2160.766683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.766683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.582805 (E_RNA) where: Base-Base interactions energy: -1485.108 where: short stacking energy: -623.719 Base-Backbone interact. energy: -5.171 local terms energy: -672.303918 where: bonds (distance) C4'-P energy: -122.818 bonds (distance) P-C4' energy: -122.032 flat angles C4'-P-C4' energy: -157.807 flat angles P-C4'-P energy: -97.555 tors. eta vs tors. theta energy: -172.092 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -2056.437515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.437515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.231529 (E_RNA) where: Base-Base interactions energy: -1429.440 where: short stacking energy: -598.661 Base-Backbone interact. energy: 2.616 local terms energy: -633.407199 where: bonds (distance) C4'-P energy: -135.610 bonds (distance) P-C4' energy: -116.633 flat angles C4'-P-C4' energy: -134.553 flat angles P-C4'-P energy: -84.004 tors. eta vs tors. theta energy: -162.607 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: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -2001.484943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.484943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.149668 (E_RNA) where: Base-Base interactions energy: -1384.238 where: short stacking energy: -544.013 Base-Backbone interact. energy: 8.751 local terms energy: -627.661948 where: bonds (distance) C4'-P energy: -111.255 bonds (distance) P-C4' energy: -128.533 flat angles C4'-P-C4' energy: -136.282 flat angles P-C4'-P energy: -89.781 tors. eta vs tors. theta energy: -161.811 Dist. restrs. and SS energy: 1.665 (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: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1955.377275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.377275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.462633 (E_RNA) where: Base-Base interactions energy: -1369.203 where: short stacking energy: -535.670 Base-Backbone interact. energy: -1.942 local terms energy: -588.317618 where: bonds (distance) C4'-P energy: -117.043 bonds (distance) P-C4' energy: -117.852 flat angles C4'-P-C4' energy: -131.370 flat angles P-C4'-P energy: -83.720 tors. eta vs tors. theta energy: -138.333 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2696.059773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.059773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.770621 (E_RNA) where: Base-Base interactions energy: -1868.528 where: short stacking energy: -781.588 Base-Backbone interact. energy: -5.350 local terms energy: -823.892542 where: bonds (distance) C4'-P energy: -139.631 bonds (distance) P-C4' energy: -142.833 flat angles C4'-P-C4' energy: -170.984 flat angles P-C4'-P energy: -129.333 tors. eta vs tors. theta energy: -241.111 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2626.586238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.586238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.933338 (E_RNA) where: Base-Base interactions energy: -1846.732 where: short stacking energy: -762.217 Base-Backbone interact. energy: -4.291 local terms energy: -779.909999 where: bonds (distance) C4'-P energy: -128.716 bonds (distance) P-C4' energy: -145.254 flat angles C4'-P-C4' energy: -174.509 flat angles P-C4'-P energy: -101.564 tors. eta vs tors. theta energy: -229.867 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2569.833722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.833722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.023537 (E_RNA) where: Base-Base interactions energy: -1793.344 where: short stacking energy: -754.251 Base-Backbone interact. energy: -1.909 local terms energy: -776.770514 where: bonds (distance) C4'-P energy: -141.792 bonds (distance) P-C4' energy: -133.840 flat angles C4'-P-C4' energy: -168.943 flat angles P-C4'-P energy: -116.137 tors. eta vs tors. theta energy: -216.059 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: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -2410.317043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.317043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.611905 (E_RNA) where: Base-Base interactions energy: -1679.858 where: short stacking energy: -687.805 Base-Backbone interact. energy: -1.845 local terms energy: -730.908503 where: bonds (distance) C4'-P energy: -145.149 bonds (distance) P-C4' energy: -144.157 flat angles C4'-P-C4' energy: -155.101 flat angles P-C4'-P energy: -99.400 tors. eta vs tors. theta energy: -187.102 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -2357.569903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.569903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.872739 (E_RNA) where: Base-Base interactions energy: -1608.187 where: short stacking energy: -678.688 Base-Backbone interact. energy: 3.688 local terms energy: -755.373896 where: bonds (distance) C4'-P energy: -142.109 bonds (distance) P-C4' energy: -131.139 flat angles C4'-P-C4' energy: -169.057 flat angles P-C4'-P energy: -114.422 tors. eta vs tors. theta energy: -198.647 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: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -2180.571314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.571314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.650726 (E_RNA) where: Base-Base interactions energy: -1519.011 where: short stacking energy: -629.594 Base-Backbone interact. energy: -3.183 local terms energy: -661.456398 where: bonds (distance) C4'-P energy: -118.633 bonds (distance) P-C4' energy: -126.910 flat angles C4'-P-C4' energy: -159.365 flat angles P-C4'-P energy: -91.204 tors. eta vs tors. theta energy: -165.344 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -2129.045660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.045660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.435089 (E_RNA) where: Base-Base interactions energy: -1509.619 where: short stacking energy: -619.738 Base-Backbone interact. energy: -0.413 local terms energy: -622.402876 where: bonds (distance) C4'-P energy: -104.399 bonds (distance) P-C4' energy: -119.876 flat angles C4'-P-C4' energy: -142.222 flat angles P-C4'-P energy: -96.495 tors. eta vs tors. theta energy: -159.410 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: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -2075.772553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.772553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.483391 (E_RNA) where: Base-Base interactions energy: -1451.515 where: short stacking energy: -612.418 Base-Backbone interact. energy: -2.773 local terms energy: -629.194938 where: bonds (distance) C4'-P energy: -116.137 bonds (distance) P-C4' energy: -117.547 flat angles C4'-P-C4' energy: -141.409 flat angles P-C4'-P energy: -90.394 tors. eta vs tors. theta energy: -163.708 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: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1967.982838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.982838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.010140 (E_RNA) where: Base-Base interactions energy: -1378.057 where: short stacking energy: -572.114 Base-Backbone interact. energy: 1.195 local terms energy: -595.147758 where: bonds (distance) C4'-P energy: -114.353 bonds (distance) P-C4' energy: -123.809 flat angles C4'-P-C4' energy: -139.508 flat angles P-C4'-P energy: -71.588 tors. eta vs tors. theta energy: -145.889 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: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1933.211348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.211348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.540345 (E_RNA) where: Base-Base interactions energy: -1355.605 where: short stacking energy: -556.135 Base-Backbone interact. energy: 5.247 local terms energy: -589.182852 where: bonds (distance) C4'-P energy: -116.682 bonds (distance) P-C4' energy: -127.192 flat angles C4'-P-C4' energy: -144.622 flat angles P-C4'-P energy: -64.869 tors. eta vs tors. theta energy: -135.817 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2682.416154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.416154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.502188 (E_RNA) where: Base-Base interactions energy: -1847.252 where: short stacking energy: -778.198 Base-Backbone interact. energy: -4.677 local terms energy: -834.573633 where: bonds (distance) C4'-P energy: -154.801 bonds (distance) P-C4' energy: -144.645 flat angles C4'-P-C4' energy: -176.893 flat angles P-C4'-P energy: -131.388 tors. eta vs tors. theta energy: -226.847 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2617.535920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2617.535920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2623.432839 (E_RNA) where: Base-Base interactions energy: -1829.368 where: short stacking energy: -752.118 Base-Backbone interact. energy: -3.782 local terms energy: -790.282318 where: bonds (distance) C4'-P energy: -138.030 bonds (distance) P-C4' energy: -148.457 flat angles C4'-P-C4' energy: -169.717 flat angles P-C4'-P energy: -118.668 tors. eta vs tors. theta energy: -215.410 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: 3, replica: 4 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2537.383657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.383657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.599667 (E_RNA) where: Base-Base interactions energy: -1781.653 where: short stacking energy: -758.439 Base-Backbone interact. energy: -2.722 local terms energy: -754.224613 where: bonds (distance) C4'-P energy: -131.269 bonds (distance) P-C4' energy: -147.885 flat angles C4'-P-C4' energy: -152.283 flat angles P-C4'-P energy: -102.460 tors. eta vs tors. theta energy: -220.328 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -2354.652807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2354.652807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.921346 (E_RNA) where: Base-Base interactions energy: -1626.697 where: short stacking energy: -669.431 Base-Backbone interact. energy: 3.322 local terms energy: -733.546700 where: bonds (distance) C4'-P energy: -133.408 bonds (distance) P-C4' energy: -138.334 flat angles C4'-P-C4' energy: -165.106 flat angles P-C4'-P energy: -115.073 tors. eta vs tors. theta energy: -181.626 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: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -2358.422738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.422738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.077362 (E_RNA) where: Base-Base interactions energy: -1657.368 where: short stacking energy: -704.502 Base-Backbone interact. energy: -1.500 local terms energy: -701.209403 where: bonds (distance) C4'-P energy: -114.475 bonds (distance) P-C4' energy: -140.708 flat angles C4'-P-C4' energy: -147.889 flat angles P-C4'-P energy: -103.536 tors. eta vs tors. theta energy: -194.601 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: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -2183.554812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2183.554812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.874681 (E_RNA) where: Base-Base interactions energy: -1521.579 where: short stacking energy: -620.247 Base-Backbone interact. energy: 1.705 local terms energy: -665.000440 where: bonds (distance) C4'-P energy: -134.000 bonds (distance) P-C4' energy: -127.581 flat angles C4'-P-C4' energy: -140.509 flat angles P-C4'-P energy: -80.576 tors. eta vs tors. theta energy: -182.334 Dist. restrs. and SS energy: 1.320 (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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -2089.587134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.587134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.169924 (E_RNA) where: Base-Base interactions energy: -1436.871 where: short stacking energy: -576.162 Base-Backbone interact. energy: -0.081 local terms energy: -655.217153 where: bonds (distance) C4'-P energy: -127.793 bonds (distance) P-C4' energy: -137.345 flat angles C4'-P-C4' energy: -142.996 flat angles P-C4'-P energy: -84.172 tors. eta vs tors. theta energy: -162.910 Dist. restrs. and SS energy: 2.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -2044.324178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.324178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.025658 (E_RNA) where: Base-Base interactions energy: -1406.440 where: short stacking energy: -594.703 Base-Backbone interact. energy: -2.957 local terms energy: -637.629133 where: bonds (distance) C4'-P energy: -129.004 bonds (distance) P-C4' energy: -127.577 flat angles C4'-P-C4' energy: -139.523 flat angles P-C4'-P energy: -94.368 tors. eta vs tors. theta energy: -147.157 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1909.258047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.258047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.417923 (E_RNA) where: Base-Base interactions energy: -1343.922 where: short stacking energy: -560.100 Base-Backbone interact. energy: 1.272 local terms energy: -570.767362 where: bonds (distance) C4'-P energy: -93.929 bonds (distance) P-C4' energy: -132.586 flat angles C4'-P-C4' energy: -130.055 flat angles P-C4'-P energy: -76.796 tors. eta vs tors. theta energy: -137.401 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1903.827227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.827227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.792689 (E_RNA) where: Base-Base interactions energy: -1311.179 where: short stacking energy: -517.739 Base-Backbone interact. energy: -3.204 local terms energy: -593.409601 where: bonds (distance) C4'-P energy: -136.704 bonds (distance) P-C4' energy: -117.328 flat angles C4'-P-C4' energy: -137.513 flat angles P-C4'-P energy: -84.154 tors. eta vs tors. theta energy: -117.711 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: 1, replica: 6 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2660.704720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2660.704720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.716128 (E_RNA) where: Base-Base interactions energy: -1853.968 where: short stacking energy: -772.662 Base-Backbone interact. energy: -4.707 local terms energy: -807.040733 where: bonds (distance) C4'-P energy: -128.409 bonds (distance) P-C4' energy: -153.936 flat angles C4'-P-C4' energy: -183.777 flat angles P-C4'-P energy: -120.735 tors. eta vs tors. theta energy: -220.184 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: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2639.076744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2639.076744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.166750 (E_RNA) where: Base-Base interactions energy: -1869.136 where: short stacking energy: -770.142 Base-Backbone interact. energy: -3.066 local terms energy: -770.964881 where: bonds (distance) C4'-P energy: -143.784 bonds (distance) P-C4' energy: -138.626 flat angles C4'-P-C4' energy: -163.826 flat angles P-C4'-P energy: -109.422 tors. eta vs tors. theta energy: -215.307 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2559.820715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2559.820715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.375364 (E_RNA) where: Base-Base interactions energy: -1775.028 where: short stacking energy: -756.483 Base-Backbone interact. energy: -1.752 local terms energy: -784.595548 where: bonds (distance) C4'-P energy: -146.148 bonds (distance) P-C4' energy: -142.057 flat angles C4'-P-C4' energy: -158.506 flat angles P-C4'-P energy: -117.430 tors. eta vs tors. theta energy: -220.454 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: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -2360.537198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2360.537198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.544425 (E_RNA) where: Base-Base interactions energy: -1639.165 where: short stacking energy: -684.150 Base-Backbone interact. energy: 0.064 local terms energy: -724.443445 where: bonds (distance) C4'-P energy: -133.329 bonds (distance) P-C4' energy: -133.156 flat angles C4'-P-C4' energy: -154.735 flat angles P-C4'-P energy: -97.758 tors. eta vs tors. theta energy: -205.467 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: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -2336.151686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.151686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.470625 (E_RNA) where: Base-Base interactions energy: -1622.151 where: short stacking energy: -663.748 Base-Backbone interact. energy: 2.389 local terms energy: -718.709516 where: bonds (distance) C4'-P energy: -126.677 bonds (distance) P-C4' energy: -143.293 flat angles C4'-P-C4' energy: -160.998 flat angles P-C4'-P energy: -97.952 tors. eta vs tors. theta energy: -189.789 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: 6, replica: 2 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -2219.920833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.920833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.517046 (E_RNA) where: Base-Base interactions energy: -1530.359 where: short stacking energy: -641.667 Base-Backbone interact. energy: -2.374 local terms energy: -689.783936 where: bonds (distance) C4'-P energy: -128.456 bonds (distance) P-C4' energy: -126.347 flat angles C4'-P-C4' energy: -150.721 flat angles P-C4'-P energy: -108.353 tors. eta vs tors. theta energy: -175.908 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -2069.325502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.325502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.495790 (E_RNA) where: Base-Base interactions energy: -1452.860 where: short stacking energy: -608.826 Base-Backbone interact. energy: -1.898 local terms energy: -618.737188 where: bonds (distance) C4'-P energy: -100.596 bonds (distance) P-C4' energy: -128.978 flat angles C4'-P-C4' energy: -139.344 flat angles P-C4'-P energy: -88.473 tors. eta vs tors. theta energy: -161.345 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: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -2033.484739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.484739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.389777 (E_RNA) where: Base-Base interactions energy: -1402.207 where: short stacking energy: -579.488 Base-Backbone interact. energy: -4.384 local terms energy: -629.798791 where: bonds (distance) C4'-P energy: -108.591 bonds (distance) P-C4' energy: -132.741 flat angles C4'-P-C4' energy: -135.636 flat angles P-C4'-P energy: -89.528 tors. eta vs tors. theta energy: -163.303 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: 9, replica: 10 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1927.230210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.230210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.085717 (E_RNA) where: Base-Base interactions energy: -1344.816 where: short stacking energy: -545.525 Base-Backbone interact. energy: -0.285 local terms energy: -585.984706 where: bonds (distance) C4'-P energy: -111.452 bonds (distance) P-C4' energy: -132.787 flat angles C4'-P-C4' energy: -130.617 flat angles P-C4'-P energy: -75.340 tors. eta vs tors. theta energy: -135.789 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1900.739954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.739954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.936643 (E_RNA) where: Base-Base interactions energy: -1336.971 where: short stacking energy: -538.765 Base-Backbone interact. energy: 5.125 local terms energy: -572.090962 where: bonds (distance) C4'-P energy: -99.780 bonds (distance) P-C4' energy: -123.573 flat angles C4'-P-C4' energy: -143.207 flat angles P-C4'-P energy: -82.690 tors. eta vs tors. theta energy: -122.841 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2685.263458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.263458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.936278 (E_RNA) where: Base-Base interactions energy: -1852.880 where: short stacking energy: -794.710 Base-Backbone interact. energy: -2.833 local terms energy: -831.222721 where: bonds (distance) C4'-P energy: -147.619 bonds (distance) P-C4' energy: -153.399 flat angles C4'-P-C4' energy: -174.747 flat angles P-C4'-P energy: -123.588 tors. eta vs tors. theta energy: -231.870 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2633.148554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.148554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.309684 (E_RNA) where: Base-Base interactions energy: -1829.958 where: short stacking energy: -728.672 Base-Backbone interact. energy: -6.661 local terms energy: -801.690862 where: bonds (distance) C4'-P energy: -143.378 bonds (distance) P-C4' energy: -156.481 flat angles C4'-P-C4' energy: -182.920 flat angles P-C4'-P energy: -102.446 tors. eta vs tors. theta energy: -216.466 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: 3, replica: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2533.198198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.198198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.238749 (E_RNA) where: Base-Base interactions energy: -1759.783 where: short stacking energy: -737.511 Base-Backbone interact. energy: -2.724 local terms energy: -772.731323 where: bonds (distance) C4'-P energy: -152.712 bonds (distance) P-C4' energy: -151.341 flat angles C4'-P-C4' energy: -159.156 flat angles P-C4'-P energy: -106.515 tors. eta vs tors. theta energy: -203.008 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: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -2380.241709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2380.241709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2381.976508 (E_RNA) where: Base-Base interactions energy: -1655.821 where: short stacking energy: -713.917 Base-Backbone interact. energy: -3.455 local terms energy: -722.700633 where: bonds (distance) C4'-P energy: -139.760 bonds (distance) P-C4' energy: -134.761 flat angles C4'-P-C4' energy: -155.966 flat angles P-C4'-P energy: -93.709 tors. eta vs tors. theta energy: -198.505 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: 5, replica: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -2352.800446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.800446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.848290 (E_RNA) where: Base-Base interactions energy: -1628.087 where: short stacking energy: -701.669 Base-Backbone interact. energy: -2.018 local terms energy: -726.743518 where: bonds (distance) C4'-P energy: -127.110 bonds (distance) P-C4' energy: -146.008 flat angles C4'-P-C4' energy: -150.315 flat angles P-C4'-P energy: -96.618 tors. eta vs tors. theta energy: -206.693 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: 6, replica: 2 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -2207.036826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.036826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.051017 (E_RNA) where: Base-Base interactions energy: -1540.829 where: short stacking energy: -646.440 Base-Backbone interact. energy: -0.011 local terms energy: -668.211091 where: bonds (distance) C4'-P energy: -115.531 bonds (distance) P-C4' energy: -130.254 flat angles C4'-P-C4' energy: -158.018 flat angles P-C4'-P energy: -89.127 tors. eta vs tors. theta energy: -175.281 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -2078.555541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.555541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.509774 (E_RNA) where: Base-Base interactions energy: -1445.168 where: short stacking energy: -604.342 Base-Backbone interact. energy: -2.747 local terms energy: -633.595380 where: bonds (distance) C4'-P energy: -129.790 bonds (distance) P-C4' energy: -130.343 flat angles C4'-P-C4' energy: -135.162 flat angles P-C4'-P energy: -82.402 tors. eta vs tors. theta energy: -155.899 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -2081.538795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.538795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.085669 (E_RNA) where: Base-Base interactions energy: -1458.489 where: short stacking energy: -622.390 Base-Backbone interact. energy: 0.699 local terms energy: -626.295527 where: bonds (distance) C4'-P energy: -100.780 bonds (distance) P-C4' energy: -121.441 flat angles C4'-P-C4' energy: -142.906 flat angles P-C4'-P energy: -90.409 tors. eta vs tors. theta energy: -170.759 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: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1937.135793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.135793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.246297 (E_RNA) where: Base-Base interactions energy: -1378.240 where: short stacking energy: -544.211 Base-Backbone interact. energy: -3.784 local terms energy: -558.222171 where: bonds (distance) C4'-P energy: -98.255 bonds (distance) P-C4' energy: -109.057 flat angles C4'-P-C4' energy: -124.139 flat angles P-C4'-P energy: -89.046 tors. eta vs tors. theta energy: -137.725 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: 10, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1877.721904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.721904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.347267 (E_RNA) where: Base-Base interactions energy: -1308.206 where: short stacking energy: -532.101 Base-Backbone interact. energy: 1.067 local terms energy: -575.207613 where: bonds (distance) C4'-P energy: -111.580 bonds (distance) P-C4' energy: -126.682 flat angles C4'-P-C4' energy: -127.620 flat angles P-C4'-P energy: -70.714 tors. eta vs tors. theta energy: -138.612 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2687.736575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.736575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.167017 (E_RNA) where: Base-Base interactions energy: -1852.198 where: short stacking energy: -788.730 Base-Backbone interact. energy: -3.834 local terms energy: -833.135088 where: bonds (distance) C4'-P energy: -148.783 bonds (distance) P-C4' energy: -138.943 flat angles C4'-P-C4' energy: -179.556 flat angles P-C4'-P energy: -124.252 tors. eta vs tors. theta energy: -241.602 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2615.700616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.700616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.837895 (E_RNA) where: Base-Base interactions energy: -1831.425 where: short stacking energy: -790.318 Base-Backbone interact. energy: -3.491 local terms energy: -784.921936 where: bonds (distance) C4'-P energy: -135.898 bonds (distance) P-C4' energy: -141.673 flat angles C4'-P-C4' energy: -175.795 flat angles P-C4'-P energy: -111.963 tors. eta vs tors. theta energy: -219.594 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: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2535.706916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.706916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.408571 (E_RNA) where: Base-Base interactions energy: -1751.165 where: short stacking energy: -719.193 Base-Backbone interact. energy: -3.383 local terms energy: -783.860266 where: bonds (distance) C4'-P energy: -149.056 bonds (distance) P-C4' energy: -144.982 flat angles C4'-P-C4' energy: -169.137 flat angles P-C4'-P energy: -104.224 tors. eta vs tors. theta energy: -216.461 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2424.981606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.981606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.067330 (E_RNA) where: Base-Base interactions energy: -1677.459 where: short stacking energy: -703.257 Base-Backbone interact. energy: -3.957 local terms energy: -746.651395 where: bonds (distance) C4'-P energy: -135.735 bonds (distance) P-C4' energy: -134.143 flat angles C4'-P-C4' energy: -161.216 flat angles P-C4'-P energy: -112.317 tors. eta vs tors. theta energy: -203.240 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -2362.893376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2362.893376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2364.926532 (E_RNA) where: Base-Base interactions energy: -1655.446 where: short stacking energy: -724.016 Base-Backbone interact. energy: -0.666 local terms energy: -708.815158 where: bonds (distance) C4'-P energy: -120.078 bonds (distance) P-C4' energy: -115.920 flat angles C4'-P-C4' energy: -157.069 flat angles P-C4'-P energy: -115.339 tors. eta vs tors. theta energy: -200.410 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: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -2197.788988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.788988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.573038 (E_RNA) where: Base-Base interactions energy: -1520.055 where: short stacking energy: -623.315 Base-Backbone interact. energy: -1.598 local terms energy: -677.920148 where: bonds (distance) C4'-P energy: -119.889 bonds (distance) P-C4' energy: -132.309 flat angles C4'-P-C4' energy: -155.172 flat angles P-C4'-P energy: -94.129 tors. eta vs tors. theta energy: -176.422 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: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -2172.483093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.483093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2174.148751 (E_RNA) where: Base-Base interactions energy: -1497.624 where: short stacking energy: -620.026 Base-Backbone interact. energy: -6.022 local terms energy: -670.502567 where: bonds (distance) C4'-P energy: -125.439 bonds (distance) P-C4' energy: -122.213 flat angles C4'-P-C4' energy: -144.637 flat angles P-C4'-P energy: -91.925 tors. eta vs tors. theta energy: -186.288 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -2087.320872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.320872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.795922 (E_RNA) where: Base-Base interactions energy: -1464.972 where: short stacking energy: -594.668 Base-Backbone interact. energy: 1.953 local terms energy: -626.776916 where: bonds (distance) C4'-P energy: -117.299 bonds (distance) P-C4' energy: -127.152 flat angles C4'-P-C4' energy: -125.601 flat angles P-C4'-P energy: -88.580 tors. eta vs tors. theta energy: -168.145 Dist. restrs. and SS energy: 2.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1933.445029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.445029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.876398 (E_RNA) where: Base-Base interactions energy: -1348.832 where: short stacking energy: -562.330 Base-Backbone interact. energy: 0.484 local terms energy: -591.528388 where: bonds (distance) C4'-P energy: -100.140 bonds (distance) P-C4' energy: -122.059 flat angles C4'-P-C4' energy: -132.001 flat angles P-C4'-P energy: -80.967 tors. eta vs tors. theta energy: -156.361 Dist. restrs. and SS energy: 6.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1965.026022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.026022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.573083 (E_RNA) where: Base-Base interactions energy: -1355.446 where: short stacking energy: -530.294 Base-Backbone interact. energy: -2.971 local terms energy: -610.156033 where: bonds (distance) C4'-P energy: -125.829 bonds (distance) P-C4' energy: -118.217 flat angles C4'-P-C4' energy: -144.811 flat angles P-C4'-P energy: -91.281 tors. eta vs tors. theta energy: -130.018 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2670.231985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.231985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2672.673102 (E_RNA) where: Base-Base interactions energy: -1871.630 where: short stacking energy: -787.084 Base-Backbone interact. energy: -2.289 local terms energy: -798.754491 where: bonds (distance) C4'-P energy: -146.227 bonds (distance) P-C4' energy: -142.546 flat angles C4'-P-C4' energy: -165.653 flat angles P-C4'-P energy: -115.561 tors. eta vs tors. theta energy: -228.768 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2593.932579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2593.932579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2598.169853 (E_RNA) where: Base-Base interactions energy: -1787.487 where: short stacking energy: -755.670 Base-Backbone interact. energy: -0.710 local terms energy: -809.972809 where: bonds (distance) C4'-P energy: -126.625 bonds (distance) P-C4' energy: -150.258 flat angles C4'-P-C4' energy: -187.657 flat angles P-C4'-P energy: -126.032 tors. eta vs tors. theta energy: -219.402 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2507.454909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.454909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.883406 (E_RNA) where: Base-Base interactions energy: -1750.062 where: short stacking energy: -734.569 Base-Backbone interact. energy: -4.497 local terms energy: -755.324490 where: bonds (distance) C4'-P energy: -142.888 bonds (distance) P-C4' energy: -143.800 flat angles C4'-P-C4' energy: -163.101 flat angles P-C4'-P energy: -100.119 tors. eta vs tors. theta energy: -205.416 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -2429.791599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.791599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.737744 (E_RNA) where: Base-Base interactions energy: -1701.184 where: short stacking energy: -710.484 Base-Backbone interact. energy: -2.573 local terms energy: -727.981166 where: bonds (distance) C4'-P energy: -123.766 bonds (distance) P-C4' energy: -141.467 flat angles C4'-P-C4' energy: -160.122 flat angles P-C4'-P energy: -96.688 tors. eta vs tors. theta energy: -205.939 Dist. restrs. and SS energy: 1.946 (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: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -2328.549964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.549964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2331.668459 (E_RNA) where: Base-Base interactions energy: -1637.753 where: short stacking energy: -699.245 Base-Backbone interact. energy: 3.424 local terms energy: -697.339500 where: bonds (distance) C4'-P energy: -135.525 bonds (distance) P-C4' energy: -134.070 flat angles C4'-P-C4' energy: -156.487 flat angles P-C4'-P energy: -79.846 tors. eta vs tors. theta energy: -191.412 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -2260.895186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.895186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2264.017419 (E_RNA) where: Base-Base interactions energy: -1572.909 where: short stacking energy: -665.997 Base-Backbone interact. energy: 3.084 local terms energy: -694.192492 where: bonds (distance) C4'-P energy: -121.307 bonds (distance) P-C4' energy: -133.686 flat angles C4'-P-C4' energy: -162.362 flat angles P-C4'-P energy: -100.284 tors. eta vs tors. theta energy: -176.554 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: 7, replica: 2 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -2187.235267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2187.235267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.890768 (E_RNA) where: Base-Base interactions energy: -1506.881 where: short stacking energy: -617.559 Base-Backbone interact. energy: -2.987 local terms energy: -682.022788 where: bonds (distance) C4'-P energy: -126.777 bonds (distance) P-C4' energy: -124.170 flat angles C4'-P-C4' energy: -151.650 flat angles P-C4'-P energy: -90.550 tors. eta vs tors. theta energy: -188.876 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: 8, replica: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -2091.834046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.834046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.065488 (E_RNA) where: Base-Base interactions energy: -1450.007 where: short stacking energy: -595.488 Base-Backbone interact. energy: -4.151 local terms energy: -640.907349 where: bonds (distance) C4'-P energy: -111.380 bonds (distance) P-C4' energy: -137.771 flat angles C4'-P-C4' energy: -139.198 flat angles P-C4'-P energy: -92.796 tors. eta vs tors. theta energy: -159.763 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1962.247898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.247898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.756197 (E_RNA) where: Base-Base interactions energy: -1390.490 where: short stacking energy: -579.541 Base-Backbone interact. energy: -1.010 local terms energy: -574.255748 where: bonds (distance) C4'-P energy: -115.146 bonds (distance) P-C4' energy: -104.670 flat angles C4'-P-C4' energy: -122.835 flat angles P-C4'-P energy: -88.550 tors. eta vs tors. theta energy: -143.055 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1908.458976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.458976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.895373 (E_RNA) where: Base-Base interactions energy: -1334.482 where: short stacking energy: -546.155 Base-Backbone interact. energy: -3.738 local terms energy: -574.674954 where: bonds (distance) C4'-P energy: -101.964 bonds (distance) P-C4' energy: -124.247 flat angles C4'-P-C4' energy: -129.451 flat angles P-C4'-P energy: -70.546 tors. eta vs tors. theta energy: -148.466 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2665.897813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.897813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2669.450011 (E_RNA) where: Base-Base interactions energy: -1864.365 where: short stacking energy: -796.234 Base-Backbone interact. energy: -2.338 local terms energy: -802.746826 where: bonds (distance) C4'-P energy: -120.007 bonds (distance) P-C4' energy: -148.304 flat angles C4'-P-C4' energy: -174.132 flat angles P-C4'-P energy: -133.621 tors. eta vs tors. theta energy: -226.682 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: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2619.957886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.957886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.953063 (E_RNA) where: Base-Base interactions energy: -1844.959 where: short stacking energy: -751.704 Base-Backbone interact. energy: -2.809 local terms energy: -777.185269 where: bonds (distance) C4'-P energy: -139.087 bonds (distance) P-C4' energy: -148.601 flat angles C4'-P-C4' energy: -163.350 flat angles P-C4'-P energy: -116.651 tors. eta vs tors. theta energy: -209.497 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2525.540715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.540715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.306721 (E_RNA) where: Base-Base interactions energy: -1743.176 where: short stacking energy: -733.212 Base-Backbone interact. energy: -2.403 local terms energy: -781.728697 where: bonds (distance) C4'-P energy: -137.167 bonds (distance) P-C4' energy: -128.953 flat angles C4'-P-C4' energy: -181.328 flat angles P-C4'-P energy: -118.632 tors. eta vs tors. theta energy: -215.649 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: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -2435.115329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.115329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.369845 (E_RNA) where: Base-Base interactions energy: -1700.594 where: short stacking energy: -717.672 Base-Backbone interact. energy: -7.081 local terms energy: -728.694415 where: bonds (distance) C4'-P energy: -136.486 bonds (distance) P-C4' energy: -124.580 flat angles C4'-P-C4' energy: -155.184 flat angles P-C4'-P energy: -105.100 tors. eta vs tors. theta energy: -207.345 Dist. restrs. and SS energy: 1.255 (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: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -2317.933513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2317.933513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.869831 (E_RNA) where: Base-Base interactions energy: -1626.326 where: short stacking energy: -649.743 Base-Backbone interact. energy: 7.234 local terms energy: -700.777764 where: bonds (distance) C4'-P energy: -123.867 bonds (distance) P-C4' energy: -144.398 flat angles C4'-P-C4' energy: -151.339 flat angles P-C4'-P energy: -96.986 tors. eta vs tors. theta energy: -184.186 Dist. restrs. and SS energy: 1.936 (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: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -2259.664252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.664252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.271311 (E_RNA) where: Base-Base interactions energy: -1583.762 where: short stacking energy: -645.860 Base-Backbone interact. energy: -3.569 local terms energy: -674.940071 where: bonds (distance) C4'-P energy: -142.215 bonds (distance) P-C4' energy: -124.289 flat angles C4'-P-C4' energy: -136.832 flat angles P-C4'-P energy: -97.765 tors. eta vs tors. theta energy: -173.839 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: 7, replica: 2 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -2165.438747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.438747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.728084 (E_RNA) where: Base-Base interactions energy: -1514.395 where: short stacking energy: -640.059 Base-Backbone interact. energy: -0.634 local terms energy: -651.699339 where: bonds (distance) C4'-P energy: -123.263 bonds (distance) P-C4' energy: -127.221 flat angles C4'-P-C4' energy: -145.635 flat angles P-C4'-P energy: -81.770 tors. eta vs tors. theta energy: -173.810 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -2072.065199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.065199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.826872 (E_RNA) where: Base-Base interactions energy: -1451.989 where: short stacking energy: -581.376 Base-Backbone interact. energy: -3.036 local terms energy: -619.801935 where: bonds (distance) C4'-P energy: -125.457 bonds (distance) P-C4' energy: -116.698 flat angles C4'-P-C4' energy: -135.410 flat angles P-C4'-P energy: -94.518 tors. eta vs tors. theta energy: -147.719 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: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1982.200527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.200527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.988151 (E_RNA) where: Base-Base interactions energy: -1367.903 where: short stacking energy: -570.627 Base-Backbone interact. energy: -3.281 local terms energy: -614.804108 where: bonds (distance) C4'-P energy: -125.986 bonds (distance) P-C4' energy: -112.955 flat angles C4'-P-C4' energy: -137.626 flat angles P-C4'-P energy: -93.886 tors. eta vs tors. theta energy: -144.351 Dist. restrs. and SS energy: 3.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1954.868247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.868247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.091427 (E_RNA) where: Base-Base interactions energy: -1400.146 where: short stacking energy: -549.450 Base-Backbone interact. energy: -5.176 local terms energy: -555.769413 where: bonds (distance) C4'-P energy: -88.557 bonds (distance) P-C4' energy: -106.840 flat angles C4'-P-C4' energy: -137.886 flat angles P-C4'-P energy: -77.720 tors. eta vs tors. theta energy: -144.766 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: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -2653.405753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2653.405753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.961062 (E_RNA) where: Base-Base interactions energy: -1853.380 where: short stacking energy: -775.735 Base-Backbone interact. energy: -1.748 local terms energy: -803.832237 where: bonds (distance) C4'-P energy: -152.681 bonds (distance) P-C4' energy: -142.193 flat angles C4'-P-C4' energy: -174.892 flat angles P-C4'-P energy: -118.008 tors. eta vs tors. theta energy: -216.058 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2646.109748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.109748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.223650 (E_RNA) where: Base-Base interactions energy: -1827.456 where: short stacking energy: -777.735 Base-Backbone interact. energy: -6.401 local terms energy: -814.367046 where: bonds (distance) C4'-P energy: -149.895 bonds (distance) P-C4' energy: -139.531 flat angles C4'-P-C4' energy: -170.632 flat angles P-C4'-P energy: -115.615 tors. eta vs tors. theta energy: -238.694 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -2502.489844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.489844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2503.570722 (E_RNA) where: Base-Base interactions energy: -1764.625 where: short stacking energy: -713.406 Base-Backbone interact. energy: -4.337 local terms energy: -734.609150 where: bonds (distance) C4'-P energy: -137.924 bonds (distance) P-C4' energy: -128.270 flat angles C4'-P-C4' energy: -165.363 flat angles P-C4'-P energy: -109.957 tors. eta vs tors. theta energy: -193.095 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -2450.552526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.552526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.353976 (E_RNA) where: Base-Base interactions energy: -1695.942 where: short stacking energy: -729.991 Base-Backbone interact. energy: -2.969 local terms energy: -753.443180 where: bonds (distance) C4'-P energy: -133.390 bonds (distance) P-C4' energy: -142.913 flat angles C4'-P-C4' energy: -164.820 flat angles P-C4'-P energy: -95.367 tors. eta vs tors. theta energy: -216.954 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: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -2305.326639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.326639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.239958 (E_RNA) where: Base-Base interactions energy: -1594.841 where: short stacking energy: -672.827 Base-Backbone interact. energy: 3.824 local terms energy: -716.222827 where: bonds (distance) C4'-P energy: -136.879 bonds (distance) P-C4' energy: -124.634 flat angles C4'-P-C4' energy: -160.651 flat angles P-C4'-P energy: -104.763 tors. eta vs tors. theta energy: -189.296 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -2301.283510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.283510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.754416 (E_RNA) where: Base-Base interactions energy: -1614.317 where: short stacking energy: -670.033 Base-Backbone interact. energy: -2.863 local terms energy: -687.574286 where: bonds (distance) C4'-P energy: -110.766 bonds (distance) P-C4' energy: -145.364 flat angles C4'-P-C4' energy: -144.705 flat angles P-C4'-P energy: -91.254 tors. eta vs tors. theta energy: -195.485 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -2169.186547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.186547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.616032 (E_RNA) where: Base-Base interactions energy: -1486.615 where: short stacking energy: -596.480 Base-Backbone interact. energy: -3.395 local terms energy: -681.605578 where: bonds (distance) C4'-P energy: -139.536 bonds (distance) P-C4' energy: -141.090 flat angles C4'-P-C4' energy: -150.578 flat angles P-C4'-P energy: -76.495 tors. eta vs tors. theta energy: -173.906 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -2055.876990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.876990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.143852 (E_RNA) where: Base-Base interactions energy: -1411.166 where: short stacking energy: -580.787 Base-Backbone interact. energy: 0.667 local terms energy: -650.644716 where: bonds (distance) C4'-P energy: -112.242 bonds (distance) P-C4' energy: -142.314 flat angles C4'-P-C4' energy: -131.939 flat angles P-C4'-P energy: -105.196 tors. eta vs tors. theta energy: -158.953 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1973.704595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.704595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.882709 (E_RNA) where: Base-Base interactions energy: -1379.359 where: short stacking energy: -537.282 Base-Backbone interact. energy: -1.987 local terms energy: -595.537269 where: bonds (distance) C4'-P energy: -118.641 bonds (distance) P-C4' energy: -126.182 flat angles C4'-P-C4' energy: -125.468 flat angles P-C4'-P energy: -72.147 tors. eta vs tors. theta energy: -153.099 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1902.374590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.374590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.501784 (E_RNA) where: Base-Base interactions energy: -1351.609 where: short stacking energy: -554.841 Base-Backbone interact. energy: 4.315 local terms energy: -559.207360 where: bonds (distance) C4'-P energy: -110.774 bonds (distance) P-C4' energy: -123.461 flat angles C4'-P-C4' energy: -117.379 flat angles P-C4'-P energy: -72.795 tors. eta vs tors. theta energy: -134.798 Dist. restrs. and SS energy: 4.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2692.992769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.992769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.775595 (E_RNA) where: Base-Base interactions energy: -1897.995 where: short stacking energy: -776.244 Base-Backbone interact. energy: -4.246 local terms energy: -795.534377 where: bonds (distance) C4'-P energy: -148.251 bonds (distance) P-C4' energy: -162.857 flat angles C4'-P-C4' energy: -162.337 flat angles P-C4'-P energy: -105.276 tors. eta vs tors. theta energy: -216.813 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: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2641.698833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.698833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.951057 (E_RNA) where: Base-Base interactions energy: -1824.120 where: short stacking energy: -794.840 Base-Backbone interact. energy: -2.647 local terms energy: -817.184267 where: bonds (distance) C4'-P energy: -148.876 bonds (distance) P-C4' energy: -131.060 flat angles C4'-P-C4' energy: -179.507 flat angles P-C4'-P energy: -115.204 tors. eta vs tors. theta energy: -242.538 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2530.934376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.934376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.099017 (E_RNA) where: Base-Base interactions energy: -1754.490 where: short stacking energy: -758.218 Base-Backbone interact. energy: -1.760 local terms energy: -776.849743 where: bonds (distance) C4'-P energy: -139.710 bonds (distance) P-C4' energy: -142.811 flat angles C4'-P-C4' energy: -154.753 flat angles P-C4'-P energy: -121.388 tors. eta vs tors. theta energy: -218.188 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -2390.157000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.157000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.594328 (E_RNA) where: Base-Base interactions energy: -1646.753 where: short stacking energy: -718.439 Base-Backbone interact. energy: -4.160 local terms energy: -741.681367 where: bonds (distance) C4'-P energy: -129.308 bonds (distance) P-C4' energy: -148.753 flat angles C4'-P-C4' energy: -151.622 flat angles P-C4'-P energy: -105.465 tors. eta vs tors. theta energy: -206.534 Dist. restrs. and SS energy: 2.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -2333.702214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2333.702214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.634843 (E_RNA) where: Base-Base interactions energy: -1624.613 where: short stacking energy: -688.507 Base-Backbone interact. energy: -3.587 local terms energy: -707.435335 where: bonds (distance) C4'-P energy: -130.375 bonds (distance) P-C4' energy: -123.231 flat angles C4'-P-C4' energy: -162.597 flat angles P-C4'-P energy: -92.923 tors. eta vs tors. theta energy: -198.309 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: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -2239.736829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.736829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.678154 (E_RNA) where: Base-Base interactions energy: -1555.162 where: short stacking energy: -623.553 Base-Backbone interact. energy: -3.427 local terms energy: -684.089178 where: bonds (distance) C4'-P energy: -122.063 bonds (distance) P-C4' energy: -137.000 flat angles C4'-P-C4' energy: -143.095 flat angles P-C4'-P energy: -104.918 tors. eta vs tors. theta energy: -177.013 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: 7, replica: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -2180.860070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.860070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.565083 (E_RNA) where: Base-Base interactions energy: -1541.034 where: short stacking energy: -634.864 Base-Backbone interact. energy: -4.096 local terms energy: -639.435106 where: bonds (distance) C4'-P energy: -128.891 bonds (distance) P-C4' energy: -110.680 flat angles C4'-P-C4' energy: -147.737 flat angles P-C4'-P energy: -87.941 tors. eta vs tors. theta energy: -164.187 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -2030.049893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.049893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.417814 (E_RNA) where: Base-Base interactions energy: -1392.251 where: short stacking energy: -547.534 Base-Backbone interact. energy: 5.962 local terms energy: -646.128514 where: bonds (distance) C4'-P energy: -116.502 bonds (distance) P-C4' energy: -128.443 flat angles C4'-P-C4' energy: -141.226 flat angles P-C4'-P energy: -105.503 tors. eta vs tors. theta energy: -154.455 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1981.966229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.966229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.856607 (E_RNA) where: Base-Base interactions energy: -1405.041 where: short stacking energy: -577.606 Base-Backbone interact. energy: -4.306 local terms energy: -576.509326 where: bonds (distance) C4'-P energy: -105.471 bonds (distance) P-C4' energy: -113.606 flat angles C4'-P-C4' energy: -132.161 flat angles P-C4'-P energy: -80.992 tors. eta vs tors. theta energy: -144.279 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: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1885.245791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.245791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.525474 (E_RNA) where: Base-Base interactions energy: -1333.708 where: short stacking energy: -551.025 Base-Backbone interact. energy: 0.203 local terms energy: -559.019967 where: bonds (distance) C4'-P energy: -98.733 bonds (distance) P-C4' energy: -136.490 flat angles C4'-P-C4' energy: -133.811 flat angles P-C4'-P energy: -62.208 tors. eta vs tors. theta energy: -127.778 Dist. restrs. and SS energy: 7.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2689.207885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.207885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.424775 (E_RNA) where: Base-Base interactions energy: -1872.690 where: short stacking energy: -802.479 Base-Backbone interact. energy: 4.931 local terms energy: -822.666153 where: bonds (distance) C4'-P energy: -143.091 bonds (distance) P-C4' energy: -156.684 flat angles C4'-P-C4' energy: -174.073 flat angles P-C4'-P energy: -123.502 tors. eta vs tors. theta energy: -225.317 Dist. restrs. and SS energy: 1.217 (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: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2638.002473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.002473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.722686 (E_RNA) where: Base-Base interactions energy: -1836.851 where: short stacking energy: -756.399 Base-Backbone interact. energy: -2.952 local terms energy: -803.919569 where: bonds (distance) C4'-P energy: -147.447 bonds (distance) P-C4' energy: -150.083 flat angles C4'-P-C4' energy: -158.434 flat angles P-C4'-P energy: -123.554 tors. eta vs tors. theta energy: -224.402 Dist. restrs. and SS energy: 5.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -2547.978386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.978386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.513874 (E_RNA) where: Base-Base interactions energy: -1808.317 where: short stacking energy: -754.184 Base-Backbone interact. energy: -1.293 local terms energy: -740.903930 where: bonds (distance) C4'-P energy: -129.003 bonds (distance) P-C4' energy: -146.315 flat angles C4'-P-C4' energy: -154.701 flat angles P-C4'-P energy: -106.647 tors. eta vs tors. theta energy: -204.238 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -2412.261246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.261246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.746742 (E_RNA) where: Base-Base interactions energy: -1665.515 where: short stacking energy: -713.142 Base-Backbone interact. energy: -3.173 local terms energy: -746.058181 where: bonds (distance) C4'-P energy: -123.487 bonds (distance) P-C4' energy: -139.539 flat angles C4'-P-C4' energy: -155.664 flat angles P-C4'-P energy: -108.796 tors. eta vs tors. theta energy: -218.573 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -2357.079933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.079933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2361.892769 (E_RNA) where: Base-Base interactions energy: -1610.313 where: short stacking energy: -677.500 Base-Backbone interact. energy: -2.820 local terms energy: -748.759962 where: bonds (distance) C4'-P energy: -144.212 bonds (distance) P-C4' energy: -137.340 flat angles C4'-P-C4' energy: -156.558 flat angles P-C4'-P energy: -98.477 tors. eta vs tors. theta energy: -212.173 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: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -2229.065707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2229.065707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.107538 (E_RNA) where: Base-Base interactions energy: -1531.064 where: short stacking energy: -625.532 Base-Backbone interact. energy: -3.100 local terms energy: -698.943527 where: bonds (distance) C4'-P energy: -104.912 bonds (distance) P-C4' energy: -149.450 flat angles C4'-P-C4' energy: -156.008 flat angles P-C4'-P energy: -101.600 tors. eta vs tors. theta energy: -186.974 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -2117.817203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.817203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.121325 (E_RNA) where: Base-Base interactions energy: -1481.544 where: short stacking energy: -625.336 Base-Backbone interact. energy: 2.939 local terms energy: -641.516051 where: bonds (distance) C4'-P energy: -123.161 bonds (distance) P-C4' energy: -116.206 flat angles C4'-P-C4' energy: -131.660 flat angles P-C4'-P energy: -92.662 tors. eta vs tors. theta energy: -177.827 Dist. restrs. and SS energy: 2.304 (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: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -2058.506179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.506179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.258941 (E_RNA) where: Base-Base interactions energy: -1448.699 where: short stacking energy: -590.477 Base-Backbone interact. energy: 1.119 local terms energy: -614.679137 where: bonds (distance) C4'-P energy: -115.464 bonds (distance) P-C4' energy: -119.221 flat angles C4'-P-C4' energy: -146.045 flat angles P-C4'-P energy: -77.222 tors. eta vs tors. theta energy: -156.728 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1957.494188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.494188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.496420 (E_RNA) where: Base-Base interactions energy: -1361.420 where: short stacking energy: -588.175 Base-Backbone interact. energy: -3.936 local terms energy: -600.140116 where: bonds (distance) C4'-P energy: -118.930 bonds (distance) P-C4' energy: -103.125 flat angles C4'-P-C4' energy: -130.932 flat angles P-C4'-P energy: -96.444 tors. eta vs tors. theta energy: -150.710 Dist. restrs. and SS energy: 8.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1894.020819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.020819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.538002 (E_RNA) where: Base-Base interactions energy: -1309.715 where: short stacking energy: -528.511 Base-Backbone interact. energy: -1.222 local terms energy: -587.600762 where: bonds (distance) C4'-P energy: -130.573 bonds (distance) P-C4' energy: -113.032 flat angles C4'-P-C4' energy: -134.900 flat angles P-C4'-P energy: -72.277 tors. eta vs tors. theta energy: -136.819 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2662.266181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.266181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2663.893382 (E_RNA) where: Base-Base interactions energy: -1842.610 where: short stacking energy: -775.583 Base-Backbone interact. energy: -3.831 local terms energy: -817.452786 where: bonds (distance) C4'-P energy: -161.528 bonds (distance) P-C4' energy: -153.951 flat angles C4'-P-C4' energy: -173.500 flat angles P-C4'-P energy: -101.126 tors. eta vs tors. theta energy: -227.348 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2616.951776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.951776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.745629 (E_RNA) where: Base-Base interactions energy: -1811.140 where: short stacking energy: -762.527 Base-Backbone interact. energy: -4.629 local terms energy: -804.976996 where: bonds (distance) C4'-P energy: -147.855 bonds (distance) P-C4' energy: -161.146 flat angles C4'-P-C4' energy: -163.461 flat angles P-C4'-P energy: -109.457 tors. eta vs tors. theta energy: -223.059 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: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2542.324654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.324654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.813116 (E_RNA) where: Base-Base interactions energy: -1768.368 where: short stacking energy: -744.006 Base-Backbone interact. energy: -0.111 local terms energy: -775.334336 where: bonds (distance) C4'-P energy: -130.143 bonds (distance) P-C4' energy: -140.034 flat angles C4'-P-C4' energy: -175.441 flat angles P-C4'-P energy: -113.661 tors. eta vs tors. theta energy: -216.055 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -2411.716712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.716712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2414.045066 (E_RNA) where: Base-Base interactions energy: -1671.291 where: short stacking energy: -703.997 Base-Backbone interact. energy: -1.082 local terms energy: -741.672455 where: bonds (distance) C4'-P energy: -129.445 bonds (distance) P-C4' energy: -137.875 flat angles C4'-P-C4' energy: -163.776 flat angles P-C4'-P energy: -116.117 tors. eta vs tors. theta energy: -194.460 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: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -2295.326196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.326196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.613850 (E_RNA) where: Base-Base interactions energy: -1562.458 where: short stacking energy: -653.025 Base-Backbone interact. energy: -2.013 local terms energy: -733.142118 where: bonds (distance) C4'-P energy: -131.605 bonds (distance) P-C4' energy: -143.269 flat angles C4'-P-C4' energy: -155.378 flat angles P-C4'-P energy: -109.605 tors. eta vs tors. theta energy: -193.285 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: 349 Temperature: 1.150000 Total energy: -2269.357443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.357443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.437140 (E_RNA) where: Base-Base interactions energy: -1588.114 where: short stacking energy: -687.856 Base-Backbone interact. energy: 5.141 local terms energy: -694.464120 where: bonds (distance) C4'-P energy: -114.056 bonds (distance) P-C4' energy: -140.874 flat angles C4'-P-C4' energy: -156.931 flat angles P-C4'-P energy: -92.459 tors. eta vs tors. theta energy: -190.144 Dist. restrs. and SS energy: 8.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -2165.759151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2165.759151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2168.240926 (E_RNA) where: Base-Base interactions energy: -1480.176 where: short stacking energy: -610.874 Base-Backbone interact. energy: -4.014 local terms energy: -684.050189 where: bonds (distance) C4'-P energy: -128.911 bonds (distance) P-C4' energy: -146.893 flat angles C4'-P-C4' energy: -141.023 flat angles P-C4'-P energy: -95.401 tors. eta vs tors. theta energy: -171.822 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: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -2003.284104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.284104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.448496 (E_RNA) where: Base-Base interactions energy: -1382.508 where: short stacking energy: -564.999 Base-Backbone interact. energy: -3.150 local terms energy: -619.789826 where: bonds (distance) C4'-P energy: -117.994 bonds (distance) P-C4' energy: -129.002 flat angles C4'-P-C4' energy: -124.838 flat angles P-C4'-P energy: -96.107 tors. eta vs tors. theta energy: -151.848 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1972.358051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.358051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.307829 (E_RNA) where: Base-Base interactions energy: -1397.384 where: short stacking energy: -562.318 Base-Backbone interact. energy: -4.698 local terms energy: -576.226134 where: bonds (distance) C4'-P energy: -118.644 bonds (distance) P-C4' energy: -115.655 flat angles C4'-P-C4' energy: -133.720 flat angles P-C4'-P energy: -75.725 tors. eta vs tors. theta energy: -132.483 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1920.985270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.985270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.333098 (E_RNA) where: Base-Base interactions energy: -1319.418 where: short stacking energy: -525.953 Base-Backbone interact. energy: 0.851 local terms energy: -605.765914 where: bonds (distance) C4'-P energy: -121.562 bonds (distance) P-C4' energy: -144.181 flat angles C4'-P-C4' energy: -130.820 flat angles P-C4'-P energy: -74.972 tors. eta vs tors. theta energy: -134.230 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: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2651.118118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.118118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.816884 (E_RNA) where: Base-Base interactions energy: -1818.536 where: short stacking energy: -773.234 Base-Backbone interact. energy: -1.723 local terms energy: -833.558231 where: bonds (distance) C4'-P energy: -148.654 bonds (distance) P-C4' energy: -157.494 flat angles C4'-P-C4' energy: -174.814 flat angles P-C4'-P energy: -118.546 tors. eta vs tors. theta energy: -234.051 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: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2610.002027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.002027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.013120 (E_RNA) where: Base-Base interactions energy: -1822.948 where: short stacking energy: -758.722 Base-Backbone interact. energy: 0.420 local terms energy: -794.485245 where: bonds (distance) C4'-P energy: -149.420 bonds (distance) P-C4' energy: -140.386 flat angles C4'-P-C4' energy: -174.904 flat angles P-C4'-P energy: -114.221 tors. eta vs tors. theta energy: -215.554 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: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2540.379751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2540.379751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.929258 (E_RNA) where: Base-Base interactions energy: -1796.290 where: short stacking energy: -764.691 Base-Backbone interact. energy: 2.146 local terms energy: -747.784711 where: bonds (distance) C4'-P energy: -117.708 bonds (distance) P-C4' energy: -156.529 flat angles C4'-P-C4' energy: -171.246 flat angles P-C4'-P energy: -97.548 tors. eta vs tors. theta energy: -204.754 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -2402.885008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.885008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.747674 (E_RNA) where: Base-Base interactions energy: -1651.138 where: short stacking energy: -723.482 Base-Backbone interact. energy: -1.881 local terms energy: -750.728296 where: bonds (distance) C4'-P energy: -133.005 bonds (distance) P-C4' energy: -141.909 flat angles C4'-P-C4' energy: -162.651 flat angles P-C4'-P energy: -105.052 tors. eta vs tors. theta energy: -208.111 Dist. restrs. and SS energy: 0.863 (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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -2316.637744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.637744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.924285 (E_RNA) where: Base-Base interactions energy: -1582.591 where: short stacking energy: -672.963 Base-Backbone interact. energy: -1.235 local terms energy: -735.098649 where: bonds (distance) C4'-P energy: -138.913 bonds (distance) P-C4' energy: -145.964 flat angles C4'-P-C4' energy: -147.623 flat angles P-C4'-P energy: -104.151 tors. eta vs tors. theta energy: -198.447 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -2205.441691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.441691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.346100 (E_RNA) where: Base-Base interactions energy: -1545.719 where: short stacking energy: -631.979 Base-Backbone interact. energy: -3.692 local terms energy: -658.934811 where: bonds (distance) C4'-P energy: -136.927 bonds (distance) P-C4' energy: -128.349 flat angles C4'-P-C4' energy: -142.760 flat angles P-C4'-P energy: -84.986 tors. eta vs tors. theta energy: -165.912 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -2155.560314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.560314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.296959 (E_RNA) where: Base-Base interactions energy: -1509.298 where: short stacking energy: -655.077 Base-Backbone interact. energy: -1.514 local terms energy: -648.485182 where: bonds (distance) C4'-P energy: -114.123 bonds (distance) P-C4' energy: -125.901 flat angles C4'-P-C4' energy: -143.824 flat angles P-C4'-P energy: -88.605 tors. eta vs tors. theta energy: -176.032 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: 8, replica: 10 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1999.593812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.593812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.182959 (E_RNA) where: Base-Base interactions energy: -1373.830 where: short stacking energy: -572.550 Base-Backbone interact. energy: 2.826 local terms energy: -631.178870 where: bonds (distance) C4'-P energy: -120.391 bonds (distance) P-C4' energy: -116.695 flat angles C4'-P-C4' energy: -152.215 flat angles P-C4'-P energy: -88.401 tors. eta vs tors. theta energy: -153.477 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1951.577071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.577071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.359971 (E_RNA) where: Base-Base interactions energy: -1375.633 where: short stacking energy: -551.023 Base-Backbone interact. energy: -5.128 local terms energy: -575.598606 where: bonds (distance) C4'-P energy: -119.411 bonds (distance) P-C4' energy: -125.966 flat angles C4'-P-C4' energy: -121.633 flat angles P-C4'-P energy: -64.539 tors. eta vs tors. theta energy: -144.049 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: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1883.427393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.427393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.747080 (E_RNA) where: Base-Base interactions energy: -1369.340 where: short stacking energy: -553.459 Base-Backbone interact. energy: 5.755 local terms energy: -524.162194 where: bonds (distance) C4'-P energy: -110.542 bonds (distance) P-C4' energy: -104.020 flat angles C4'-P-C4' energy: -108.034 flat angles P-C4'-P energy: -65.527 tors. eta vs tors. theta energy: -136.040 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2666.822364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.822364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.185344 (E_RNA) where: Base-Base interactions energy: -1865.499 where: short stacking energy: -791.360 Base-Backbone interact. energy: -2.491 local terms energy: -800.194816 where: bonds (distance) C4'-P energy: -144.313 bonds (distance) P-C4' energy: -143.289 flat angles C4'-P-C4' energy: -166.261 flat angles P-C4'-P energy: -117.505 tors. eta vs tors. theta energy: -228.828 Dist. restrs. and SS energy: 1.363 (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: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2619.552643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.552643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.030381 (E_RNA) where: Base-Base interactions energy: -1841.454 where: short stacking energy: -776.857 Base-Backbone interact. energy: -4.752 local terms energy: -777.823774 where: bonds (distance) C4'-P energy: -128.709 bonds (distance) P-C4' energy: -148.897 flat angles C4'-P-C4' energy: -160.979 flat angles P-C4'-P energy: -112.521 tors. eta vs tors. theta energy: -226.718 Dist. restrs. and SS energy: 4.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2545.441184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.441184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.899928 (E_RNA) where: Base-Base interactions energy: -1784.968 where: short stacking energy: -748.273 Base-Backbone interact. energy: -1.677 local terms energy: -761.255032 where: bonds (distance) C4'-P energy: -125.070 bonds (distance) P-C4' energy: -152.391 flat angles C4'-P-C4' energy: -165.336 flat angles P-C4'-P energy: -112.000 tors. eta vs tors. theta energy: -206.458 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -2376.537605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.537605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.789120 (E_RNA) where: Base-Base interactions energy: -1631.938 where: short stacking energy: -691.053 Base-Backbone interact. energy: -2.097 local terms energy: -744.753473 where: bonds (distance) C4'-P energy: -151.907 bonds (distance) P-C4' energy: -143.335 flat angles C4'-P-C4' energy: -160.820 flat angles P-C4'-P energy: -90.628 tors. eta vs tors. theta energy: -198.063 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: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -2269.306439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2269.306439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.985650 (E_RNA) where: Base-Base interactions energy: -1575.080 where: short stacking energy: -660.176 Base-Backbone interact. energy: -1.144 local terms energy: -694.761413 where: bonds (distance) C4'-P energy: -107.818 bonds (distance) P-C4' energy: -140.975 flat angles C4'-P-C4' energy: -154.924 flat angles P-C4'-P energy: -105.869 tors. eta vs tors. theta energy: -185.176 Dist. restrs. and SS energy: 1.679 (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: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -2225.302666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.302666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.905769 (E_RNA) where: Base-Base interactions energy: -1533.966 where: short stacking energy: -653.294 Base-Backbone interact. energy: -4.328 local terms energy: -690.612225 where: bonds (distance) C4'-P energy: -138.351 bonds (distance) P-C4' energy: -138.421 flat angles C4'-P-C4' energy: -143.034 flat angles P-C4'-P energy: -89.498 tors. eta vs tors. theta energy: -181.309 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -2180.500325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.500325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.064110 (E_RNA) where: Base-Base interactions energy: -1527.377 where: short stacking energy: -610.338 Base-Backbone interact. energy: -1.285 local terms energy: -654.402052 where: bonds (distance) C4'-P energy: -128.922 bonds (distance) P-C4' energy: -120.432 flat angles C4'-P-C4' energy: -143.596 flat angles P-C4'-P energy: -87.180 tors. eta vs tors. theta energy: -174.273 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -2044.466496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.466496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.735583 (E_RNA) where: Base-Base interactions energy: -1404.322 where: short stacking energy: -566.491 Base-Backbone interact. energy: -0.828 local terms energy: -641.585965 where: bonds (distance) C4'-P energy: -115.661 bonds (distance) P-C4' energy: -140.062 flat angles C4'-P-C4' energy: -133.868 flat angles P-C4'-P energy: -98.245 tors. eta vs tors. theta energy: -153.749 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: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1951.412862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.412862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.536197 (E_RNA) where: Base-Base interactions energy: -1382.152 where: short stacking energy: -569.991 Base-Backbone interact. energy: -2.717 local terms energy: -569.667003 where: bonds (distance) C4'-P energy: -99.335 bonds (distance) P-C4' energy: -125.621 flat angles C4'-P-C4' energy: -115.773 flat angles P-C4'-P energy: -85.427 tors. eta vs tors. theta energy: -143.511 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: 10, replica: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1841.760640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.760640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.506047 (E_RNA) where: Base-Base interactions energy: -1304.093 where: short stacking energy: -508.720 Base-Backbone interact. energy: 0.735 local terms energy: -546.147360 where: bonds (distance) C4'-P energy: -116.412 bonds (distance) P-C4' energy: -111.351 flat angles C4'-P-C4' energy: -117.582 flat angles P-C4'-P energy: -76.400 tors. eta vs tors. theta energy: -124.402 Dist. restrs. and SS energy: 7.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2672.265138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.265138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.353275 (E_RNA) where: Base-Base interactions energy: -1865.131 where: short stacking energy: -803.633 Base-Backbone interact. energy: -4.252 local terms energy: -804.970019 where: bonds (distance) C4'-P energy: -146.991 bonds (distance) P-C4' energy: -146.832 flat angles C4'-P-C4' energy: -169.863 flat angles P-C4'-P energy: -112.855 tors. eta vs tors. theta energy: -228.429 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2629.552936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.552936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.282147 (E_RNA) where: Base-Base interactions energy: -1809.210 where: short stacking energy: -754.845 Base-Backbone interact. energy: -5.953 local terms energy: -818.119177 where: bonds (distance) C4'-P energy: -155.411 bonds (distance) P-C4' energy: -148.654 flat angles C4'-P-C4' energy: -175.126 flat angles P-C4'-P energy: -119.848 tors. eta vs tors. theta energy: -219.080 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: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -2519.933569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.933569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.559156 (E_RNA) where: Base-Base interactions energy: -1766.816 where: short stacking energy: -731.702 Base-Backbone interact. energy: -1.483 local terms energy: -754.259838 where: bonds (distance) C4'-P energy: -141.184 bonds (distance) P-C4' energy: -141.165 flat angles C4'-P-C4' energy: -154.106 flat angles P-C4'-P energy: -110.110 tors. eta vs tors. theta energy: -207.695 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: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -2350.236265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.236265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2352.590801 (E_RNA) where: Base-Base interactions energy: -1637.320 where: short stacking energy: -712.590 Base-Backbone interact. energy: -2.262 local terms energy: -713.008937 where: bonds (distance) C4'-P energy: -130.801 bonds (distance) P-C4' energy: -125.763 flat angles C4'-P-C4' energy: -163.093 flat angles P-C4'-P energy: -99.942 tors. eta vs tors. theta energy: -193.410 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: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -2294.140731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2294.140731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.952273 (E_RNA) where: Base-Base interactions energy: -1588.988 where: short stacking energy: -665.521 Base-Backbone interact. energy: -5.215 local terms energy: -702.748751 where: bonds (distance) C4'-P energy: -138.800 bonds (distance) P-C4' energy: -131.170 flat angles C4'-P-C4' energy: -156.403 flat angles P-C4'-P energy: -95.602 tors. eta vs tors. theta energy: -180.774 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: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -2235.285094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.285094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.011802 (E_RNA) where: Base-Base interactions energy: -1570.071 where: short stacking energy: -636.405 Base-Backbone interact. energy: -2.069 local terms energy: -664.871487 where: bonds (distance) C4'-P energy: -137.257 bonds (distance) P-C4' energy: -122.548 flat angles C4'-P-C4' energy: -153.637 flat angles P-C4'-P energy: -88.540 tors. eta vs tors. theta energy: -162.890 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -2184.001617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.001617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2187.779835 (E_RNA) where: Base-Base interactions energy: -1519.337 where: short stacking energy: -632.860 Base-Backbone interact. energy: 0.124 local terms energy: -668.566824 where: bonds (distance) C4'-P energy: -132.776 bonds (distance) P-C4' energy: -114.769 flat angles C4'-P-C4' energy: -148.650 flat angles P-C4'-P energy: -92.521 tors. eta vs tors. theta energy: -179.852 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -2032.901093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.901093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.945321 (E_RNA) where: Base-Base interactions energy: -1427.020 where: short stacking energy: -564.698 Base-Backbone interact. energy: 2.451 local terms energy: -612.375928 where: bonds (distance) C4'-P energy: -129.736 bonds (distance) P-C4' energy: -114.303 flat angles C4'-P-C4' energy: -136.689 flat angles P-C4'-P energy: -85.802 tors. eta vs tors. theta energy: -145.846 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1910.175503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.175503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.029772 (E_RNA) where: Base-Base interactions energy: -1328.747 where: short stacking energy: -522.114 Base-Backbone interact. energy: -4.232 local terms energy: -580.051230 where: bonds (distance) C4'-P energy: -107.056 bonds (distance) P-C4' energy: -123.314 flat angles C4'-P-C4' energy: -147.016 flat angles P-C4'-P energy: -71.096 tors. eta vs tors. theta energy: -131.569 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1926.280860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.280860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.479332 (E_RNA) where: Base-Base interactions energy: -1328.048 where: short stacking energy: -531.509 Base-Backbone interact. energy: -0.492 local terms energy: -600.939238 where: bonds (distance) C4'-P energy: -107.152 bonds (distance) P-C4' energy: -130.358 flat angles C4'-P-C4' energy: -149.071 flat angles P-C4'-P energy: -76.753 tors. eta vs tors. theta energy: -137.606 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: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2632.488075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2632.488075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.201057 (E_RNA) where: Base-Base interactions energy: -1812.556 where: short stacking energy: -785.293 Base-Backbone interact. energy: -4.272 local terms energy: -818.372805 where: bonds (distance) C4'-P energy: -140.413 bonds (distance) P-C4' energy: -154.546 flat angles C4'-P-C4' energy: -174.876 flat angles P-C4'-P energy: -119.129 tors. eta vs tors. theta energy: -229.408 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: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2655.666516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.666516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2659.048843 (E_RNA) where: Base-Base interactions energy: -1870.912 where: short stacking energy: -772.734 Base-Backbone interact. energy: -1.273 local terms energy: -786.863396 where: bonds (distance) C4'-P energy: -132.761 bonds (distance) P-C4' energy: -141.716 flat angles C4'-P-C4' energy: -170.790 flat angles P-C4'-P energy: -120.315 tors. eta vs tors. theta energy: -221.282 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: 3, replica: 4 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -2537.940578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.940578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.313703 (E_RNA) where: Base-Base interactions energy: -1785.163 where: short stacking energy: -756.569 Base-Backbone interact. energy: 0.069 local terms energy: -754.219544 where: bonds (distance) C4'-P energy: -138.376 bonds (distance) P-C4' energy: -129.470 flat angles C4'-P-C4' energy: -158.607 flat angles P-C4'-P energy: -113.998 tors. eta vs tors. theta energy: -213.769 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2448.747434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.747434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.025142 (E_RNA) where: Base-Base interactions energy: -1706.035 where: short stacking energy: -729.614 Base-Backbone interact. energy: -2.235 local terms energy: -742.755235 where: bonds (distance) C4'-P energy: -135.277 bonds (distance) P-C4' energy: -120.114 flat angles C4'-P-C4' energy: -172.991 flat angles P-C4'-P energy: -102.903 tors. eta vs tors. theta energy: -211.470 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: 353 Temperature: 1.100000 Total energy: -2341.306481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2341.306481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.792728 (E_RNA) where: Base-Base interactions energy: -1631.611 where: short stacking energy: -714.444 Base-Backbone interact. energy: -1.291 local terms energy: -709.890530 where: bonds (distance) C4'-P energy: -124.666 bonds (distance) P-C4' energy: -127.301 flat angles C4'-P-C4' energy: -159.042 flat angles P-C4'-P energy: -97.988 tors. eta vs tors. theta energy: -200.893 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -2211.824985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2211.824985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.010228 (E_RNA) where: Base-Base interactions energy: -1532.441 where: short stacking energy: -644.616 Base-Backbone interact. energy: -2.448 local terms energy: -682.121506 where: bonds (distance) C4'-P energy: -129.814 bonds (distance) P-C4' energy: -138.111 flat angles C4'-P-C4' energy: -147.860 flat angles P-C4'-P energy: -82.579 tors. eta vs tors. theta energy: -183.758 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -2177.517002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.517002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.951770 (E_RNA) where: Base-Base interactions energy: -1522.170 where: short stacking energy: -641.234 Base-Backbone interact. energy: -1.194 local terms energy: -658.587254 where: bonds (distance) C4'-P energy: -113.706 bonds (distance) P-C4' energy: -120.058 flat angles C4'-P-C4' energy: -156.091 flat angles P-C4'-P energy: -83.124 tors. eta vs tors. theta energy: -185.608 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: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1995.567281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.567281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.386810 (E_RNA) where: Base-Base interactions energy: -1404.609 where: short stacking energy: -566.690 Base-Backbone interact. energy: -1.609 local terms energy: -594.168771 where: bonds (distance) C4'-P energy: -112.489 bonds (distance) P-C4' energy: -120.314 flat angles C4'-P-C4' energy: -128.536 flat angles P-C4'-P energy: -86.675 tors. eta vs tors. theta energy: -146.155 Dist. restrs. and SS energy: 4.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1923.637414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.637414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.076599 (E_RNA) where: Base-Base interactions energy: -1354.933 where: short stacking energy: -564.325 Base-Backbone interact. energy: 4.031 local terms energy: -578.174080 where: bonds (distance) C4'-P energy: -116.159 bonds (distance) P-C4' energy: -123.948 flat angles C4'-P-C4' energy: -118.367 flat angles P-C4'-P energy: -63.718 tors. eta vs tors. theta energy: -155.982 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1909.658785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.658785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.181715 (E_RNA) where: Base-Base interactions energy: -1309.924 where: short stacking energy: -543.577 Base-Backbone interact. energy: -4.425 local terms energy: -598.832383 where: bonds (distance) C4'-P energy: -109.670 bonds (distance) P-C4' energy: -124.325 flat angles C4'-P-C4' energy: -146.758 flat angles P-C4'-P energy: -78.885 tors. eta vs tors. theta energy: -139.195 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: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2695.777491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.777491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.052313 (E_RNA) where: Base-Base interactions energy: -1886.288 where: short stacking energy: -786.543 Base-Backbone interact. energy: 0.268 local terms energy: -813.032285 where: bonds (distance) C4'-P energy: -145.973 bonds (distance) P-C4' energy: -151.852 flat angles C4'-P-C4' energy: -172.249 flat angles P-C4'-P energy: -118.373 tors. eta vs tors. theta energy: -224.586 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2624.261650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.261650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.757723 (E_RNA) where: Base-Base interactions energy: -1829.174 where: short stacking energy: -771.995 Base-Backbone interact. energy: -2.575 local terms energy: -794.008228 where: bonds (distance) C4'-P energy: -144.373 bonds (distance) P-C4' energy: -143.996 flat angles C4'-P-C4' energy: -164.804 flat angles P-C4'-P energy: -109.156 tors. eta vs tors. theta energy: -231.679 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2586.328679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.328679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.301647 (E_RNA) where: Base-Base interactions energy: -1822.088 where: short stacking energy: -765.703 Base-Backbone interact. energy: -1.553 local terms energy: -764.660914 where: bonds (distance) C4'-P energy: -140.133 bonds (distance) P-C4' energy: -127.457 flat angles C4'-P-C4' energy: -160.497 flat angles P-C4'-P energy: -111.582 tors. eta vs tors. theta energy: -224.992 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: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -2394.237583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2394.237583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.805043 (E_RNA) where: Base-Base interactions energy: -1653.038 where: short stacking energy: -692.563 Base-Backbone interact. energy: -2.082 local terms energy: -741.685078 where: bonds (distance) C4'-P energy: -132.977 bonds (distance) P-C4' energy: -138.343 flat angles C4'-P-C4' energy: -163.241 flat angles P-C4'-P energy: -119.304 tors. eta vs tors. theta energy: -187.820 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: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -2358.163147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2358.163147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.931667 (E_RNA) where: Base-Base interactions energy: -1618.240 where: short stacking energy: -692.409 Base-Backbone interact. energy: -2.100 local terms energy: -740.592117 where: bonds (distance) C4'-P energy: -122.630 bonds (distance) P-C4' energy: -140.309 flat angles C4'-P-C4' energy: -156.580 flat angles P-C4'-P energy: -124.905 tors. eta vs tors. theta energy: -196.168 Dist. restrs. and SS energy: 2.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -2217.039982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.039982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.807899 (E_RNA) where: Base-Base interactions energy: -1541.008 where: short stacking energy: -632.740 Base-Backbone interact. energy: -0.866 local terms energy: -678.934121 where: bonds (distance) C4'-P energy: -117.687 bonds (distance) P-C4' energy: -129.880 flat angles C4'-P-C4' energy: -156.836 flat angles P-C4'-P energy: -97.686 tors. eta vs tors. theta energy: -176.846 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: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -2177.395563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.395563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.881410 (E_RNA) where: Base-Base interactions energy: -1512.079 where: short stacking energy: -631.434 Base-Backbone interact. energy: 11.685 local terms energy: -680.487716 where: bonds (distance) C4'-P energy: -131.645 bonds (distance) P-C4' energy: -114.168 flat angles C4'-P-C4' energy: -153.783 flat angles P-C4'-P energy: -95.291 tors. eta vs tors. theta energy: -185.601 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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -2036.789882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.789882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.824425 (E_RNA) where: Base-Base interactions energy: -1444.306 where: short stacking energy: -560.412 Base-Backbone interact. energy: -2.732 local terms energy: -591.786335 where: bonds (distance) C4'-P energy: -95.947 bonds (distance) P-C4' energy: -121.402 flat angles C4'-P-C4' energy: -141.753 flat angles P-C4'-P energy: -87.336 tors. eta vs tors. theta energy: -145.349 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: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1938.177404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.177404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.598092 (E_RNA) where: Base-Base interactions energy: -1335.451 where: short stacking energy: -535.127 Base-Backbone interact. energy: 1.073 local terms energy: -609.219568 where: bonds (distance) C4'-P energy: -133.239 bonds (distance) P-C4' energy: -112.775 flat angles C4'-P-C4' energy: -135.230 flat angles P-C4'-P energy: -85.894 tors. eta vs tors. theta energy: -142.082 Dist. restrs. and SS energy: 5.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1938.307474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.307474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.975243 (E_RNA) where: Base-Base interactions energy: -1384.065 where: short stacking energy: -588.802 Base-Backbone interact. energy: -1.946 local terms energy: -556.964132 where: bonds (distance) C4'-P energy: -91.457 bonds (distance) P-C4' energy: -86.818 flat angles C4'-P-C4' energy: -141.545 flat angles P-C4'-P energy: -87.162 tors. eta vs tors. theta energy: -149.983 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: 1, replica: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2687.993250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.993250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.210548 (E_RNA) where: Base-Base interactions energy: -1853.834 where: short stacking energy: -775.050 Base-Backbone interact. energy: -4.129 local terms energy: -834.248103 where: bonds (distance) C4'-P energy: -148.056 bonds (distance) P-C4' energy: -160.587 flat angles C4'-P-C4' energy: -175.819 flat angles P-C4'-P energy: -124.219 tors. eta vs tors. theta energy: -225.567 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2671.919292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.919292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.681536 (E_RNA) where: Base-Base interactions energy: -1867.866 where: short stacking energy: -792.560 Base-Backbone interact. energy: -6.341 local terms energy: -799.474621 where: bonds (distance) C4'-P energy: -143.321 bonds (distance) P-C4' energy: -144.526 flat angles C4'-P-C4' energy: -176.332 flat angles P-C4'-P energy: -112.902 tors. eta vs tors. theta energy: -222.394 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2524.494473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.494473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.527837 (E_RNA) where: Base-Base interactions energy: -1765.071 where: short stacking energy: -740.802 Base-Backbone interact. energy: -2.587 local terms energy: -758.869931 where: bonds (distance) C4'-P energy: -129.413 bonds (distance) P-C4' energy: -137.830 flat angles C4'-P-C4' energy: -163.441 flat angles P-C4'-P energy: -114.374 tors. eta vs tors. theta energy: -213.812 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: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -2417.824255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.824255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2420.026744 (E_RNA) where: Base-Base interactions energy: -1667.834 where: short stacking energy: -712.175 Base-Backbone interact. energy: -3.392 local terms energy: -748.800147 where: bonds (distance) C4'-P energy: -125.928 bonds (distance) P-C4' energy: -156.004 flat angles C4'-P-C4' energy: -153.842 flat angles P-C4'-P energy: -107.932 tors. eta vs tors. theta energy: -205.094 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: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -2357.422696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.422696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2359.209944 (E_RNA) where: Base-Base interactions energy: -1620.871 where: short stacking energy: -685.193 Base-Backbone interact. energy: -0.743 local terms energy: -737.595597 where: bonds (distance) C4'-P energy: -141.654 bonds (distance) P-C4' energy: -139.478 flat angles C4'-P-C4' energy: -161.004 flat angles P-C4'-P energy: -98.273 tors. eta vs tors. theta energy: -197.186 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -2215.302715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.302715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2217.205218 (E_RNA) where: Base-Base interactions energy: -1534.779 where: short stacking energy: -624.905 Base-Backbone interact. energy: -4.497 local terms energy: -677.929320 where: bonds (distance) C4'-P energy: -108.053 bonds (distance) P-C4' energy: -135.427 flat angles C4'-P-C4' energy: -147.178 flat angles P-C4'-P energy: -100.975 tors. eta vs tors. theta energy: -186.297 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -2188.705191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.705191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2192.039385 (E_RNA) where: Base-Base interactions energy: -1511.519 where: short stacking energy: -617.209 Base-Backbone interact. energy: -3.096 local terms energy: -677.424198 where: bonds (distance) C4'-P energy: -127.365 bonds (distance) P-C4' energy: -139.548 flat angles C4'-P-C4' energy: -145.809 flat angles P-C4'-P energy: -101.577 tors. eta vs tors. theta energy: -163.125 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: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -2049.913563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.913563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.882685 (E_RNA) where: Base-Base interactions energy: -1432.783 where: short stacking energy: -584.390 Base-Backbone interact. energy: -1.577 local terms energy: -617.521932 where: bonds (distance) C4'-P energy: -115.123 bonds (distance) P-C4' energy: -122.803 flat angles C4'-P-C4' energy: -145.837 flat angles P-C4'-P energy: -65.162 tors. eta vs tors. theta energy: -168.596 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: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1969.336664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.336664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.262985 (E_RNA) where: Base-Base interactions energy: -1386.758 where: short stacking energy: -539.889 Base-Backbone interact. energy: -1.396 local terms energy: -585.108934 where: bonds (distance) C4'-P energy: -107.883 bonds (distance) P-C4' energy: -126.156 flat angles C4'-P-C4' energy: -122.829 flat angles P-C4'-P energy: -91.243 tors. eta vs tors. theta energy: -136.998 Dist. restrs. and SS energy: 3.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1935.376361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.376361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.212763 (E_RNA) where: Base-Base interactions energy: -1333.228 where: short stacking energy: -553.081 Base-Backbone interact. energy: -0.186 local terms energy: -605.798604 where: bonds (distance) C4'-P energy: -117.942 bonds (distance) P-C4' energy: -117.454 flat angles C4'-P-C4' energy: -146.577 flat angles P-C4'-P energy: -80.937 tors. eta vs tors. theta energy: -142.888 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: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2688.888069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.888069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.646150 (E_RNA) where: Base-Base interactions energy: -1865.440 where: short stacking energy: -796.703 Base-Backbone interact. energy: -4.184 local terms energy: -824.022205 where: bonds (distance) C4'-P energy: -136.723 bonds (distance) P-C4' energy: -159.751 flat angles C4'-P-C4' energy: -181.426 flat angles P-C4'-P energy: -112.528 tors. eta vs tors. theta energy: -233.593 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2663.193805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.193805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.896983 (E_RNA) where: Base-Base interactions energy: -1857.548 where: short stacking energy: -758.799 Base-Backbone interact. energy: -5.060 local terms energy: -803.288614 where: bonds (distance) C4'-P energy: -140.787 bonds (distance) P-C4' energy: -150.901 flat angles C4'-P-C4' energy: -168.419 flat angles P-C4'-P energy: -115.748 tors. eta vs tors. theta energy: -227.434 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: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2504.139404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2504.139404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.895434 (E_RNA) where: Base-Base interactions energy: -1739.240 where: short stacking energy: -740.702 Base-Backbone interact. energy: -4.599 local terms energy: -762.056763 where: bonds (distance) C4'-P energy: -143.871 bonds (distance) P-C4' energy: -140.559 flat angles C4'-P-C4' energy: -162.208 flat angles P-C4'-P energy: -103.968 tors. eta vs tors. theta energy: -211.451 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -2412.010738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.010738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.923932 (E_RNA) where: Base-Base interactions energy: -1630.874 where: short stacking energy: -689.007 Base-Backbone interact. energy: -1.360 local terms energy: -781.689919 where: bonds (distance) C4'-P energy: -157.791 bonds (distance) P-C4' energy: -127.571 flat angles C4'-P-C4' energy: -170.059 flat angles P-C4'-P energy: -111.647 tors. eta vs tors. theta energy: -214.623 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -2293.962466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.962466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.059249 (E_RNA) where: Base-Base interactions energy: -1593.412 where: short stacking energy: -632.036 Base-Backbone interact. energy: -0.668 local terms energy: -702.979698 where: bonds (distance) C4'-P energy: -137.683 bonds (distance) P-C4' energy: -139.054 flat angles C4'-P-C4' energy: -153.024 flat angles P-C4'-P energy: -85.879 tors. eta vs tors. theta energy: -187.339 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -2260.272754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.272754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.697650 (E_RNA) where: Base-Base interactions energy: -1594.546 where: short stacking energy: -662.977 Base-Backbone interact. energy: -0.197 local terms energy: -667.954961 where: bonds (distance) C4'-P energy: -117.751 bonds (distance) P-C4' energy: -131.409 flat angles C4'-P-C4' energy: -150.631 flat angles P-C4'-P energy: -90.957 tors. eta vs tors. theta energy: -177.208 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: 7, replica: 3 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -2124.084463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.084463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.971165 (E_RNA) where: Base-Base interactions energy: -1459.214 where: short stacking energy: -587.327 Base-Backbone interact. energy: -3.312 local terms energy: -667.444677 where: bonds (distance) C4'-P energy: -132.059 bonds (distance) P-C4' energy: -146.570 flat angles C4'-P-C4' energy: -134.123 flat angles P-C4'-P energy: -99.850 tors. eta vs tors. theta energy: -154.842 Dist. restrs. and SS energy: 5.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -2045.097081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.097081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.059734 (E_RNA) where: Base-Base interactions energy: -1415.592 where: short stacking energy: -583.522 Base-Backbone interact. energy: 0.209 local terms energy: -632.676576 where: bonds (distance) C4'-P energy: -115.339 bonds (distance) P-C4' energy: -119.354 flat angles C4'-P-C4' energy: -145.376 flat angles P-C4'-P energy: -98.014 tors. eta vs tors. theta energy: -154.593 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1953.780579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.780579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.537011 (E_RNA) where: Base-Base interactions energy: -1370.562 where: short stacking energy: -554.230 Base-Backbone interact. energy: -2.180 local terms energy: -583.795733 where: bonds (distance) C4'-P energy: -97.546 bonds (distance) P-C4' energy: -106.719 flat angles C4'-P-C4' energy: -141.103 flat angles P-C4'-P energy: -94.097 tors. eta vs tors. theta energy: -144.332 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: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1920.173244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.173244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.277868 (E_RNA) where: Base-Base interactions energy: -1333.356 where: short stacking energy: -526.799 Base-Backbone interact. energy: -3.822 local terms energy: -585.099304 where: bonds (distance) C4'-P energy: -109.793 bonds (distance) P-C4' energy: -125.643 flat angles C4'-P-C4' energy: -138.415 flat angles P-C4'-P energy: -81.410 tors. eta vs tors. theta energy: -129.838 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: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2682.617021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.617021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2685.452279 (E_RNA) where: Base-Base interactions energy: -1860.901 where: short stacking energy: -794.083 Base-Backbone interact. energy: -3.483 local terms energy: -821.067737 where: bonds (distance) C4'-P energy: -142.885 bonds (distance) P-C4' energy: -147.134 flat angles C4'-P-C4' energy: -179.455 flat angles P-C4'-P energy: -121.504 tors. eta vs tors. theta energy: -230.091 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2649.361071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.361071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.559454 (E_RNA) where: Base-Base interactions energy: -1887.256 where: short stacking energy: -780.113 Base-Backbone interact. energy: -1.969 local terms energy: -764.334786 where: bonds (distance) C4'-P energy: -135.546 bonds (distance) P-C4' energy: -137.398 flat angles C4'-P-C4' energy: -170.329 flat angles P-C4'-P energy: -100.753 tors. eta vs tors. theta energy: -220.308 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: 357 Temperature: 1.000000 Total energy: -2538.388821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.388821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.196684 (E_RNA) where: Base-Base interactions energy: -1767.175 where: short stacking energy: -708.840 Base-Backbone interact. energy: -7.250 local terms energy: -765.772157 where: bonds (distance) C4'-P energy: -146.055 bonds (distance) P-C4' energy: -139.085 flat angles C4'-P-C4' energy: -168.562 flat angles P-C4'-P energy: -105.061 tors. eta vs tors. theta energy: -207.010 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -2416.735744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.735744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.240977 (E_RNA) where: Base-Base interactions energy: -1683.863 where: short stacking energy: -709.656 Base-Backbone interact. energy: -0.946 local terms energy: -734.431188 where: bonds (distance) C4'-P energy: -139.495 bonds (distance) P-C4' energy: -130.032 flat angles C4'-P-C4' energy: -142.768 flat angles P-C4'-P energy: -114.494 tors. eta vs tors. theta energy: -207.641 Dist. restrs. and SS energy: 2.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -2244.646829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.646829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.587664 (E_RNA) where: Base-Base interactions energy: -1562.196 where: short stacking energy: -666.208 Base-Backbone interact. energy: -3.660 local terms energy: -680.731564 where: bonds (distance) C4'-P energy: -125.411 bonds (distance) P-C4' energy: -124.017 flat angles C4'-P-C4' energy: -149.549 flat angles P-C4'-P energy: -102.632 tors. eta vs tors. theta energy: -179.122 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: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -2246.856852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.856852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.312022 (E_RNA) where: Base-Base interactions energy: -1568.826 where: short stacking energy: -654.774 Base-Backbone interact. energy: 0.988 local terms energy: -681.474203 where: bonds (distance) C4'-P energy: -111.593 bonds (distance) P-C4' energy: -140.003 flat angles C4'-P-C4' energy: -151.613 flat angles P-C4'-P energy: -86.850 tors. eta vs tors. theta energy: -191.416 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -2121.378239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.378239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.456273 (E_RNA) where: Base-Base interactions energy: -1442.571 where: short stacking energy: -560.536 Base-Backbone interact. energy: -5.486 local terms energy: -676.399290 where: bonds (distance) C4'-P energy: -135.335 bonds (distance) P-C4' energy: -142.971 flat angles C4'-P-C4' energy: -146.574 flat angles P-C4'-P energy: -95.330 tors. eta vs tors. theta energy: -156.189 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: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -2027.188085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.188085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.579721 (E_RNA) where: Base-Base interactions energy: -1430.767 where: short stacking energy: -571.789 Base-Backbone interact. energy: -1.357 local terms energy: -598.455244 where: bonds (distance) C4'-P energy: -109.861 bonds (distance) P-C4' energy: -114.560 flat angles C4'-P-C4' energy: -135.238 flat angles P-C4'-P energy: -81.458 tors. eta vs tors. theta energy: -157.339 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: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1973.446481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.446481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.825687 (E_RNA) where: Base-Base interactions energy: -1380.542 where: short stacking energy: -578.987 Base-Backbone interact. energy: 0.665 local terms energy: -595.948727 where: bonds (distance) C4'-P energy: -131.666 bonds (distance) P-C4' energy: -110.005 flat angles C4'-P-C4' energy: -119.241 flat angles P-C4'-P energy: -78.839 tors. eta vs tors. theta energy: -156.198 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: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1890.403156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.403156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.114357 (E_RNA) where: Base-Base interactions energy: -1326.147 where: short stacking energy: -533.947 Base-Backbone interact. energy: -2.081 local terms energy: -564.886358 where: bonds (distance) C4'-P energy: -95.238 bonds (distance) P-C4' energy: -107.769 flat angles C4'-P-C4' energy: -134.193 flat angles P-C4'-P energy: -73.978 tors. eta vs tors. theta energy: -153.709 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: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2697.325704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.325704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.070196 (E_RNA) where: Base-Base interactions energy: -1876.791 where: short stacking energy: -792.660 Base-Backbone interact. energy: -0.007 local terms energy: -823.272941 where: bonds (distance) C4'-P energy: -147.924 bonds (distance) P-C4' energy: -149.750 flat angles C4'-P-C4' energy: -163.715 flat angles P-C4'-P energy: -129.564 tors. eta vs tors. theta energy: -232.320 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2602.706765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2602.706765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.284647 (E_RNA) where: Base-Base interactions energy: -1817.119 where: short stacking energy: -760.643 Base-Backbone interact. energy: -7.208 local terms energy: -782.956914 where: bonds (distance) C4'-P energy: -131.875 bonds (distance) P-C4' energy: -140.866 flat angles C4'-P-C4' energy: -173.817 flat angles P-C4'-P energy: -117.237 tors. eta vs tors. theta energy: -219.162 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: 3, replica: 6 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2498.498274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.498274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.493496 (E_RNA) where: Base-Base interactions energy: -1731.413 where: short stacking energy: -740.085 Base-Backbone interact. energy: -0.200 local terms energy: -768.880016 where: bonds (distance) C4'-P energy: -140.935 bonds (distance) P-C4' energy: -134.510 flat angles C4'-P-C4' energy: -163.393 flat angles P-C4'-P energy: -115.690 tors. eta vs tors. theta energy: -214.353 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: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -2434.013513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.013513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.142390 (E_RNA) where: Base-Base interactions energy: -1698.707 where: short stacking energy: -721.704 Base-Backbone interact. energy: -0.791 local terms energy: -736.643831 where: bonds (distance) C4'-P energy: -124.300 bonds (distance) P-C4' energy: -124.442 flat angles C4'-P-C4' energy: -174.172 flat angles P-C4'-P energy: -100.235 tors. eta vs tors. theta energy: -213.495 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -2311.191837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2311.191837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.760605 (E_RNA) where: Base-Base interactions energy: -1609.006 where: short stacking energy: -653.416 Base-Backbone interact. energy: -1.869 local terms energy: -702.885098 where: bonds (distance) C4'-P energy: -107.085 bonds (distance) P-C4' energy: -120.549 flat angles C4'-P-C4' energy: -173.000 flat angles P-C4'-P energy: -107.051 tors. eta vs tors. theta energy: -195.201 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: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -2237.163675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2237.163675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.840865 (E_RNA) where: Base-Base interactions energy: -1546.518 where: short stacking energy: -677.824 Base-Backbone interact. energy: -3.186 local terms energy: -690.136732 where: bonds (distance) C4'-P energy: -109.742 bonds (distance) P-C4' energy: -149.130 flat angles C4'-P-C4' energy: -147.782 flat angles P-C4'-P energy: -98.957 tors. eta vs tors. theta energy: -184.526 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: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -2129.508293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.508293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.349985 (E_RNA) where: Base-Base interactions energy: -1479.347 where: short stacking energy: -587.031 Base-Backbone interact. energy: -2.114 local terms energy: -649.889828 where: bonds (distance) C4'-P energy: -125.830 bonds (distance) P-C4' energy: -128.123 flat angles C4'-P-C4' energy: -129.006 flat angles P-C4'-P energy: -90.815 tors. eta vs tors. theta energy: -176.116 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: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -2063.731866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.731866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.255492 (E_RNA) where: Base-Base interactions energy: -1418.411 where: short stacking energy: -590.751 Base-Backbone interact. energy: -2.199 local terms energy: -646.645539 where: bonds (distance) C4'-P energy: -114.021 bonds (distance) P-C4' energy: -129.782 flat angles C4'-P-C4' energy: -145.544 flat angles P-C4'-P energy: -97.152 tors. eta vs tors. theta energy: -160.148 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: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -2007.076494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.076494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.771788 (E_RNA) where: Base-Base interactions energy: -1439.621 where: short stacking energy: -594.002 Base-Backbone interact. energy: 6.994 local terms energy: -577.144829 where: bonds (distance) C4'-P energy: -106.453 bonds (distance) P-C4' energy: -107.606 flat angles C4'-P-C4' energy: -123.528 flat angles P-C4'-P energy: -84.819 tors. eta vs tors. theta energy: -154.740 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1910.770239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.770239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.371707 (E_RNA) where: Base-Base interactions energy: -1332.463 where: short stacking energy: -555.029 Base-Backbone interact. energy: 0.391 local terms energy: -582.299072 where: bonds (distance) C4'-P energy: -118.399 bonds (distance) P-C4' energy: -113.442 flat angles C4'-P-C4' energy: -127.377 flat angles P-C4'-P energy: -81.293 tors. eta vs tors. theta energy: -141.788 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: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2708.202083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.202083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.806084 (E_RNA) where: Base-Base interactions energy: -1904.171 where: short stacking energy: -797.317 Base-Backbone interact. energy: -0.241 local terms energy: -805.394607 where: bonds (distance) C4'-P energy: -150.525 bonds (distance) P-C4' energy: -153.030 flat angles C4'-P-C4' energy: -165.126 flat angles P-C4'-P energy: -117.557 tors. eta vs tors. theta energy: -219.157 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2612.392104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2612.392104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.606502 (E_RNA) where: Base-Base interactions energy: -1806.761 where: short stacking energy: -744.890 Base-Backbone interact. energy: -5.065 local terms energy: -803.780190 where: bonds (distance) C4'-P energy: -151.894 bonds (distance) P-C4' energy: -154.629 flat angles C4'-P-C4' energy: -168.534 flat angles P-C4'-P energy: -114.120 tors. eta vs tors. theta energy: -214.603 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2475.862069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.862069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.069813 (E_RNA) where: Base-Base interactions energy: -1711.084 where: short stacking energy: -697.713 Base-Backbone interact. energy: 4.476 local terms energy: -771.462564 where: bonds (distance) C4'-P energy: -132.840 bonds (distance) P-C4' energy: -145.594 flat angles C4'-P-C4' energy: -163.652 flat angles P-C4'-P energy: -117.867 tors. eta vs tors. theta energy: -211.511 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -2443.012876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.012876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.709006 (E_RNA) where: Base-Base interactions energy: -1713.587 where: short stacking energy: -711.862 Base-Backbone interact. energy: -3.809 local terms energy: -728.312958 where: bonds (distance) C4'-P energy: -133.800 bonds (distance) P-C4' energy: -128.014 flat angles C4'-P-C4' energy: -164.627 flat angles P-C4'-P energy: -98.299 tors. eta vs tors. theta energy: -203.573 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: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -2281.774113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.774113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.427609 (E_RNA) where: Base-Base interactions energy: -1578.869 where: short stacking energy: -664.456 Base-Backbone interact. energy: -4.017 local terms energy: -701.541120 where: bonds (distance) C4'-P energy: -112.174 bonds (distance) P-C4' energy: -141.298 flat angles C4'-P-C4' energy: -144.886 flat angles P-C4'-P energy: -104.164 tors. eta vs tors. theta energy: -199.019 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: 8 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -2207.311665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.311665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2210.752558 (E_RNA) where: Base-Base interactions energy: -1533.516 where: short stacking energy: -649.056 Base-Backbone interact. energy: 1.240 local terms energy: -678.475620 where: bonds (distance) C4'-P energy: -119.324 bonds (distance) P-C4' energy: -132.985 flat angles C4'-P-C4' energy: -152.468 flat angles P-C4'-P energy: -96.963 tors. eta vs tors. theta energy: -176.735 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -2147.529324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.529324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.604222 (E_RNA) where: Base-Base interactions energy: -1474.143 where: short stacking energy: -587.248 Base-Backbone interact. energy: -0.251 local terms energy: -675.210001 where: bonds (distance) C4'-P energy: -135.766 bonds (distance) P-C4' energy: -141.395 flat angles C4'-P-C4' energy: -140.266 flat angles P-C4'-P energy: -88.844 tors. eta vs tors. theta energy: -168.940 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: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -2041.456257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.456257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.071521 (E_RNA) where: Base-Base interactions energy: -1419.133 where: short stacking energy: -588.725 Base-Backbone interact. energy: -3.430 local terms energy: -621.508044 where: bonds (distance) C4'-P energy: -127.055 bonds (distance) P-C4' energy: -128.275 flat angles C4'-P-C4' energy: -111.128 flat angles P-C4'-P energy: -95.011 tors. eta vs tors. theta energy: -160.039 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1981.207164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.207164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.294008 (E_RNA) where: Base-Base interactions energy: -1427.338 where: short stacking energy: -567.433 Base-Backbone interact. energy: 2.613 local terms energy: -559.569159 where: bonds (distance) C4'-P energy: -109.278 bonds (distance) P-C4' energy: -115.197 flat angles C4'-P-C4' energy: -121.350 flat angles P-C4'-P energy: -78.119 tors. eta vs tors. theta energy: -135.625 Dist. restrs. and SS energy: 3.087 (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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1862.406148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.406148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.768030 (E_RNA) where: Base-Base interactions energy: -1309.375 where: short stacking energy: -524.716 Base-Backbone interact. energy: 17.652 local terms energy: -573.044622 where: bonds (distance) C4'-P energy: -100.643 bonds (distance) P-C4' energy: -112.976 flat angles C4'-P-C4' energy: -148.309 flat angles P-C4'-P energy: -71.245 tors. eta vs tors. theta energy: -139.872 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: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2696.710281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2696.710281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.343697 (E_RNA) where: Base-Base interactions energy: -1892.727 where: short stacking energy: -779.741 Base-Backbone interact. energy: -3.411 local terms energy: -803.205857 where: bonds (distance) C4'-P energy: -142.016 bonds (distance) P-C4' energy: -142.815 flat angles C4'-P-C4' energy: -179.058 flat angles P-C4'-P energy: -110.649 tors. eta vs tors. theta energy: -228.668 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: 2, replica: 1 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2625.689512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.689512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.363413 (E_RNA) where: Base-Base interactions energy: -1834.097 where: short stacking energy: -760.111 Base-Backbone interact. energy: -3.340 local terms energy: -791.926319 where: bonds (distance) C4'-P energy: -138.259 bonds (distance) P-C4' energy: -145.971 flat angles C4'-P-C4' energy: -174.816 flat angles P-C4'-P energy: -111.981 tors. eta vs tors. theta energy: -220.899 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: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -2550.946434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.946434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2552.784644 (E_RNA) where: Base-Base interactions energy: -1759.595 where: short stacking energy: -749.966 Base-Backbone interact. energy: -4.870 local terms energy: -788.319472 where: bonds (distance) C4'-P energy: -153.600 bonds (distance) P-C4' energy: -135.627 flat angles C4'-P-C4' energy: -172.971 flat angles P-C4'-P energy: -106.858 tors. eta vs tors. theta energy: -219.263 Dist. restrs. and SS energy: 1.838 (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: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -2374.415479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2374.415479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2376.491322 (E_RNA) where: Base-Base interactions energy: -1678.867 where: short stacking energy: -698.494 Base-Backbone interact. energy: -1.372 local terms energy: -696.252516 where: bonds (distance) C4'-P energy: -126.950 bonds (distance) P-C4' energy: -125.845 flat angles C4'-P-C4' energy: -150.975 flat angles P-C4'-P energy: -97.504 tors. eta vs tors. theta energy: -194.978 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: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -2298.036048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.036048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2299.647270 (E_RNA) where: Base-Base interactions energy: -1622.396 where: short stacking energy: -676.777 Base-Backbone interact. energy: -2.822 local terms energy: -674.428635 where: bonds (distance) C4'-P energy: -101.164 bonds (distance) P-C4' energy: -138.697 flat angles C4'-P-C4' energy: -135.581 flat angles P-C4'-P energy: -114.513 tors. eta vs tors. theta energy: -184.474 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -2252.659805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.659805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.413391 (E_RNA) where: Base-Base interactions energy: -1558.610 where: short stacking energy: -672.015 Base-Backbone interact. energy: -1.315 local terms energy: -695.489161 where: bonds (distance) C4'-P energy: -116.537 bonds (distance) P-C4' energy: -134.722 flat angles C4'-P-C4' energy: -157.370 flat angles P-C4'-P energy: -104.283 tors. eta vs tors. theta energy: -182.576 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -2122.897071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.897071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.434970 (E_RNA) where: Base-Base interactions energy: -1470.544 where: short stacking energy: -609.848 Base-Backbone interact. energy: -1.318 local terms energy: -654.573407 where: bonds (distance) C4'-P energy: -131.974 bonds (distance) P-C4' energy: -108.267 flat angles C4'-P-C4' energy: -159.571 flat angles P-C4'-P energy: -92.000 tors. eta vs tors. theta energy: -162.761 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: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -2065.632003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.632003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.851586 (E_RNA) where: Base-Base interactions energy: -1438.815 where: short stacking energy: -600.650 Base-Backbone interact. energy: -1.074 local terms energy: -628.962510 where: bonds (distance) C4'-P energy: -132.941 bonds (distance) P-C4' energy: -114.038 flat angles C4'-P-C4' energy: -155.562 flat angles P-C4'-P energy: -80.854 tors. eta vs tors. theta energy: -145.569 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: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1984.908190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.908190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.262275 (E_RNA) where: Base-Base interactions energy: -1399.352 where: short stacking energy: -567.654 Base-Backbone interact. energy: -0.028 local terms energy: -589.882879 where: bonds (distance) C4'-P energy: -107.154 bonds (distance) P-C4' energy: -134.508 flat angles C4'-P-C4' energy: -109.388 flat angles P-C4'-P energy: -85.859 tors. eta vs tors. theta energy: -152.974 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: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1873.213781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.213781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.919570 (E_RNA) where: Base-Base interactions energy: -1325.424 where: short stacking energy: -525.895 Base-Backbone interact. energy: 0.772 local terms energy: -551.267773 where: bonds (distance) C4'-P energy: -125.906 bonds (distance) P-C4' energy: -94.587 flat angles C4'-P-C4' energy: -124.747 flat angles P-C4'-P energy: -82.221 tors. eta vs tors. theta energy: -123.807 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -2699.400572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.400572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.557378 (E_RNA) where: Base-Base interactions energy: -1875.506 where: short stacking energy: -776.628 Base-Backbone interact. energy: -2.568 local terms energy: -823.483581 where: bonds (distance) C4'-P energy: -155.601 bonds (distance) P-C4' energy: -156.461 flat angles C4'-P-C4' energy: -170.929 flat angles P-C4'-P energy: -120.247 tors. eta vs tors. theta energy: -220.246 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: 1 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2641.502277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.502277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.586192 (E_RNA) where: Base-Base interactions energy: -1850.532 where: short stacking energy: -765.297 Base-Backbone interact. energy: -4.335 local terms energy: -790.719013 where: bonds (distance) C4'-P energy: -151.343 bonds (distance) P-C4' energy: -142.185 flat angles C4'-P-C4' energy: -158.614 flat angles P-C4'-P energy: -114.261 tors. eta vs tors. theta energy: -224.316 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: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2520.253434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.253434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.712556 (E_RNA) where: Base-Base interactions energy: -1760.319 where: short stacking energy: -738.951 Base-Backbone interact. energy: -5.334 local terms energy: -757.059331 where: bonds (distance) C4'-P energy: -141.792 bonds (distance) P-C4' energy: -126.118 flat angles C4'-P-C4' energy: -165.634 flat angles P-C4'-P energy: -101.503 tors. eta vs tors. theta energy: -222.013 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -2422.872887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.872887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.295186 (E_RNA) where: Base-Base interactions energy: -1665.135 where: short stacking energy: -714.328 Base-Backbone interact. energy: -1.245 local terms energy: -757.916050 where: bonds (distance) C4'-P energy: -146.997 bonds (distance) P-C4' energy: -140.870 flat angles C4'-P-C4' energy: -166.234 flat angles P-C4'-P energy: -106.746 tors. eta vs tors. theta energy: -197.069 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -2367.246220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2367.246220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.847905 (E_RNA) where: Base-Base interactions energy: -1643.359 where: short stacking energy: -678.689 Base-Backbone interact. energy: -1.620 local terms energy: -723.868081 where: bonds (distance) C4'-P energy: -115.031 bonds (distance) P-C4' energy: -134.864 flat angles C4'-P-C4' energy: -161.431 flat angles P-C4'-P energy: -104.515 tors. eta vs tors. theta energy: -208.027 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -2222.879853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.879853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.769101 (E_RNA) where: Base-Base interactions energy: -1543.620 where: short stacking energy: -636.626 Base-Backbone interact. energy: -2.258 local terms energy: -679.891529 where: bonds (distance) C4'-P energy: -103.770 bonds (distance) P-C4' energy: -135.477 flat angles C4'-P-C4' energy: -159.124 flat angles P-C4'-P energy: -95.717 tors. eta vs tors. theta energy: -185.804 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -2122.471273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.471273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.082137 (E_RNA) where: Base-Base interactions energy: -1488.197 where: short stacking energy: -638.182 Base-Backbone interact. energy: -2.571 local terms energy: -635.314128 where: bonds (distance) C4'-P energy: -109.072 bonds (distance) P-C4' energy: -113.774 flat angles C4'-P-C4' energy: -136.385 flat angles P-C4'-P energy: -92.948 tors. eta vs tors. theta energy: -183.136 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -2072.607740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.607740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.902589 (E_RNA) where: Base-Base interactions energy: -1448.282 where: short stacking energy: -593.284 Base-Backbone interact. energy: -1.256 local terms energy: -624.364137 where: bonds (distance) C4'-P energy: -111.203 bonds (distance) P-C4' energy: -145.274 flat angles C4'-P-C4' energy: -136.874 flat angles P-C4'-P energy: -76.408 tors. eta vs tors. theta energy: -154.605 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: 9, replica: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1980.171086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.171086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.295650 (E_RNA) where: Base-Base interactions energy: -1373.266 where: short stacking energy: -543.609 Base-Backbone interact. energy: -1.577 local terms energy: -609.452672 where: bonds (distance) C4'-P energy: -120.790 bonds (distance) P-C4' energy: -122.890 flat angles C4'-P-C4' energy: -134.944 flat angles P-C4'-P energy: -89.328 tors. eta vs tors. theta energy: -141.500 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: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1877.766036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.766036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.879592 (E_RNA) where: Base-Base interactions energy: -1325.953 where: short stacking energy: -529.183 Base-Backbone interact. energy: -1.526 local terms energy: -554.400549 where: bonds (distance) C4'-P energy: -104.140 bonds (distance) P-C4' energy: -112.732 flat angles C4'-P-C4' energy: -129.154 flat angles P-C4'-P energy: -70.729 tors. eta vs tors. theta energy: -137.645 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: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2702.437985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.437985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.307694 (E_RNA) where: Base-Base interactions energy: -1895.625 where: short stacking energy: -794.790 Base-Backbone interact. energy: -1.981 local terms energy: -806.701489 where: bonds (distance) C4'-P energy: -146.692 bonds (distance) P-C4' energy: -157.225 flat angles C4'-P-C4' energy: -170.803 flat angles P-C4'-P energy: -116.107 tors. eta vs tors. theta energy: -215.876 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2629.721721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.721721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.033640 (E_RNA) where: Base-Base interactions energy: -1832.800 where: short stacking energy: -758.686 Base-Backbone interact. energy: -5.640 local terms energy: -795.593093 where: bonds (distance) C4'-P energy: -144.889 bonds (distance) P-C4' energy: -149.722 flat angles C4'-P-C4' energy: -164.814 flat angles P-C4'-P energy: -117.442 tors. eta vs tors. theta energy: -218.726 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: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2484.625249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.625249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.996003 (E_RNA) where: Base-Base interactions energy: -1728.165 where: short stacking energy: -739.173 Base-Backbone interact. energy: -5.973 local terms energy: -752.857478 where: bonds (distance) C4'-P energy: -130.943 bonds (distance) P-C4' energy: -139.882 flat angles C4'-P-C4' energy: -156.944 flat angles P-C4'-P energy: -104.477 tors. eta vs tors. theta energy: -220.612 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -2415.680060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.680060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.988191 (E_RNA) where: Base-Base interactions energy: -1661.366 where: short stacking energy: -710.281 Base-Backbone interact. energy: -5.259 local terms energy: -751.363232 where: bonds (distance) C4'-P energy: -150.091 bonds (distance) P-C4' energy: -128.437 flat angles C4'-P-C4' energy: -165.174 flat angles P-C4'-P energy: -102.642 tors. eta vs tors. theta energy: -205.020 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -2335.447377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2335.447377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.740429 (E_RNA) where: Base-Base interactions energy: -1626.863 where: short stacking energy: -686.995 Base-Backbone interact. energy: -1.876 local terms energy: -709.002197 where: bonds (distance) C4'-P energy: -111.776 bonds (distance) P-C4' energy: -150.593 flat angles C4'-P-C4' energy: -159.366 flat angles P-C4'-P energy: -99.292 tors. eta vs tors. theta energy: -187.975 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: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -2258.056535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.056535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.945094 (E_RNA) where: Base-Base interactions energy: -1586.559 where: short stacking energy: -690.493 Base-Backbone interact. energy: 1.588 local terms energy: -674.973806 where: bonds (distance) C4'-P energy: -122.795 bonds (distance) P-C4' energy: -117.392 flat angles C4'-P-C4' energy: -159.921 flat angles P-C4'-P energy: -91.242 tors. eta vs tors. theta energy: -183.624 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -2068.371574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.371574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.542694 (E_RNA) where: Base-Base interactions energy: -1417.689 where: short stacking energy: -589.374 Base-Backbone interact. energy: -2.546 local terms energy: -653.308315 where: bonds (distance) C4'-P energy: -126.228 bonds (distance) P-C4' energy: -135.508 flat angles C4'-P-C4' energy: -140.346 flat angles P-C4'-P energy: -96.218 tors. eta vs tors. theta energy: -155.009 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: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -2044.741435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.741435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.871603 (E_RNA) where: Base-Base interactions energy: -1422.537 where: short stacking energy: -585.893 Base-Backbone interact. energy: -2.820 local terms energy: -622.514607 where: bonds (distance) C4'-P energy: -126.007 bonds (distance) P-C4' energy: -123.563 flat angles C4'-P-C4' energy: -142.227 flat angles P-C4'-P energy: -80.187 tors. eta vs tors. theta energy: -150.531 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: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1951.640499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.640499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.189825 (E_RNA) where: Base-Base interactions energy: -1387.659 where: short stacking energy: -554.366 Base-Backbone interact. energy: -2.676 local terms energy: -563.854304 where: bonds (distance) C4'-P energy: -107.359 bonds (distance) P-C4' energy: -110.496 flat angles C4'-P-C4' energy: -122.979 flat angles P-C4'-P energy: -76.514 tors. eta vs tors. theta energy: -146.508 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: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1893.508826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.508826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.147461 (E_RNA) where: Base-Base interactions energy: -1354.388 where: short stacking energy: -542.458 Base-Backbone interact. energy: 6.568 local terms energy: -548.328245 where: bonds (distance) C4'-P energy: -93.962 bonds (distance) P-C4' energy: -107.562 flat angles C4'-P-C4' energy: -144.571 flat angles P-C4'-P energy: -62.635 tors. eta vs tors. theta energy: -139.599 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: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2666.247271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2666.247271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2668.156695 (E_RNA) where: Base-Base interactions energy: -1865.885 where: short stacking energy: -788.389 Base-Backbone interact. energy: -7.445 local terms energy: -794.826795 where: bonds (distance) C4'-P energy: -143.255 bonds (distance) P-C4' energy: -157.875 flat angles C4'-P-C4' energy: -160.031 flat angles P-C4'-P energy: -114.942 tors. eta vs tors. theta energy: -218.723 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2651.632925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.632925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.881719 (E_RNA) where: Base-Base interactions energy: -1852.981 where: short stacking energy: -772.477 Base-Backbone interact. energy: -7.046 local terms energy: -796.854969 where: bonds (distance) C4'-P energy: -125.712 bonds (distance) P-C4' energy: -157.870 flat angles C4'-P-C4' energy: -161.812 flat angles P-C4'-P energy: -126.208 tors. eta vs tors. theta energy: -225.253 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: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2495.511478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2495.511478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2496.783433 (E_RNA) where: Base-Base interactions energy: -1703.625 where: short stacking energy: -735.186 Base-Backbone interact. energy: -5.075 local terms energy: -788.083444 where: bonds (distance) C4'-P energy: -140.119 bonds (distance) P-C4' energy: -157.913 flat angles C4'-P-C4' energy: -157.533 flat angles P-C4'-P energy: -117.446 tors. eta vs tors. theta energy: -215.072 Dist. restrs. and SS energy: 1.272 (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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -2400.507385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.507385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.127856 (E_RNA) where: Base-Base interactions energy: -1694.295 where: short stacking energy: -716.007 Base-Backbone interact. energy: -4.187 local terms energy: -704.645547 where: bonds (distance) C4'-P energy: -123.552 bonds (distance) P-C4' energy: -132.917 flat angles C4'-P-C4' energy: -148.847 flat angles P-C4'-P energy: -99.690 tors. eta vs tors. theta energy: -199.639 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: 2 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -2336.023271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.023271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.716703 (E_RNA) where: Base-Base interactions energy: -1611.658 where: short stacking energy: -688.847 Base-Backbone interact. energy: -2.282 local terms energy: -724.776612 where: bonds (distance) C4'-P energy: -135.421 bonds (distance) P-C4' energy: -133.248 flat angles C4'-P-C4' energy: -159.250 flat angles P-C4'-P energy: -91.948 tors. eta vs tors. theta energy: -204.910 Dist. restrs. and SS energy: 2.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -2238.819212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.819212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.733823 (E_RNA) where: Base-Base interactions energy: -1533.147 where: short stacking energy: -652.580 Base-Backbone interact. energy: -2.008 local terms energy: -706.578709 where: bonds (distance) C4'-P energy: -129.978 bonds (distance) P-C4' energy: -141.926 flat angles C4'-P-C4' energy: -160.789 flat angles P-C4'-P energy: -88.881 tors. eta vs tors. theta energy: -185.006 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -2109.681759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.681759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.782917 (E_RNA) where: Base-Base interactions energy: -1427.869 where: short stacking energy: -574.741 Base-Backbone interact. energy: -1.259 local terms energy: -686.655013 where: bonds (distance) C4'-P energy: -136.554 bonds (distance) P-C4' energy: -140.865 flat angles C4'-P-C4' energy: -153.602 flat angles P-C4'-P energy: -96.438 tors. eta vs tors. theta energy: -159.197 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: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -2020.326550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.326550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.986695 (E_RNA) where: Base-Base interactions energy: -1388.850 where: short stacking energy: -588.223 Base-Backbone interact. energy: 2.032 local terms energy: -636.168584 where: bonds (distance) C4'-P energy: -111.272 bonds (distance) P-C4' energy: -120.566 flat angles C4'-P-C4' energy: -147.391 flat angles P-C4'-P energy: -84.020 tors. eta vs tors. theta energy: -172.919 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1927.979714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.979714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.777116 (E_RNA) where: Base-Base interactions energy: -1358.354 where: short stacking energy: -543.680 Base-Backbone interact. energy: -2.228 local terms energy: -571.194838 where: bonds (distance) C4'-P energy: -112.817 bonds (distance) P-C4' energy: -125.053 flat angles C4'-P-C4' energy: -127.547 flat angles P-C4'-P energy: -70.685 tors. eta vs tors. theta energy: -135.093 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: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1897.025834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.025834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.371910 (E_RNA) where: Base-Base interactions energy: -1314.867 where: short stacking energy: -530.921 Base-Backbone interact. energy: -3.375 local terms energy: -582.130000 where: bonds (distance) C4'-P energy: -104.718 bonds (distance) P-C4' energy: -130.312 flat angles C4'-P-C4' energy: -130.112 flat angles P-C4'-P energy: -74.916 tors. eta vs tors. theta energy: -142.072 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: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2692.321029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.321029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2694.189291 (E_RNA) where: Base-Base interactions energy: -1875.420 where: short stacking energy: -768.611 Base-Backbone interact. energy: -0.607 local terms energy: -818.162507 where: bonds (distance) C4'-P energy: -153.174 bonds (distance) P-C4' energy: -156.956 flat angles C4'-P-C4' energy: -165.886 flat angles P-C4'-P energy: -122.481 tors. eta vs tors. theta energy: -219.666 Dist. restrs. and SS energy: 1.868 (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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2645.710417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.710417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.828165 (E_RNA) where: Base-Base interactions energy: -1871.061 where: short stacking energy: -774.918 Base-Backbone interact. energy: -3.144 local terms energy: -775.623397 where: bonds (distance) C4'-P energy: -135.265 bonds (distance) P-C4' energy: -150.597 flat angles C4'-P-C4' energy: -169.336 flat angles P-C4'-P energy: -120.141 tors. eta vs tors. theta energy: -200.285 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: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2453.519256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2453.519256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.596273 (E_RNA) where: Base-Base interactions energy: -1702.318 where: short stacking energy: -723.506 Base-Backbone interact. energy: 2.793 local terms energy: -757.071424 where: bonds (distance) C4'-P energy: -138.693 bonds (distance) P-C4' energy: -157.953 flat angles C4'-P-C4' energy: -157.249 flat angles P-C4'-P energy: -100.828 tors. eta vs tors. theta energy: -202.348 Dist. restrs. and SS energy: 3.077 (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: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -2397.644870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.644870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.594379 (E_RNA) where: Base-Base interactions energy: -1656.178 where: short stacking energy: -720.705 Base-Backbone interact. energy: -0.186 local terms energy: -743.230205 where: bonds (distance) C4'-P energy: -128.759 bonds (distance) P-C4' energy: -135.095 flat angles C4'-P-C4' energy: -169.177 flat angles P-C4'-P energy: -98.100 tors. eta vs tors. theta energy: -212.099 Dist. restrs. and SS energy: 1.950 (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: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -2339.019201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.019201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.167472 (E_RNA) where: Base-Base interactions energy: -1611.193 where: short stacking energy: -681.509 Base-Backbone interact. energy: -6.035 local terms energy: -723.938912 where: bonds (distance) C4'-P energy: -148.148 bonds (distance) P-C4' energy: -137.543 flat angles C4'-P-C4' energy: -156.778 flat angles P-C4'-P energy: -90.537 tors. eta vs tors. theta energy: -190.932 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: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -2245.284960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.284960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2246.938695 (E_RNA) where: Base-Base interactions energy: -1565.448 where: short stacking energy: -656.130 Base-Backbone interact. energy: -1.519 local terms energy: -679.971583 where: bonds (distance) C4'-P energy: -116.928 bonds (distance) P-C4' energy: -116.551 flat angles C4'-P-C4' energy: -161.478 flat angles P-C4'-P energy: -94.520 tors. eta vs tors. theta energy: -190.495 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: 7, replica: 5 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -2143.447812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.447812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.347820 (E_RNA) where: Base-Base interactions energy: -1504.810 where: short stacking energy: -620.763 Base-Backbone interact. energy: 0.606 local terms energy: -641.143075 where: bonds (distance) C4'-P energy: -120.689 bonds (distance) P-C4' energy: -120.684 flat angles C4'-P-C4' energy: -142.199 flat angles P-C4'-P energy: -86.158 tors. eta vs tors. theta energy: -171.414 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: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -2012.096332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.096332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.524227 (E_RNA) where: Base-Base interactions energy: -1421.887 where: short stacking energy: -563.951 Base-Backbone interact. energy: 3.599 local terms energy: -596.236478 where: bonds (distance) C4'-P energy: -101.667 bonds (distance) P-C4' energy: -116.589 flat angles C4'-P-C4' energy: -138.920 flat angles P-C4'-P energy: -88.932 tors. eta vs tors. theta energy: -150.129 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1970.018611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.018611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.846040 (E_RNA) where: Base-Base interactions energy: -1367.242 where: short stacking energy: -538.440 Base-Backbone interact. energy: 5.510 local terms energy: -610.114069 where: bonds (distance) C4'-P energy: -133.261 bonds (distance) P-C4' energy: -125.343 flat angles C4'-P-C4' energy: -130.671 flat angles P-C4'-P energy: -82.717 tors. eta vs tors. theta energy: -138.122 Dist. restrs. and SS energy: 1.827 (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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1891.084184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.084184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.994649 (E_RNA) where: Base-Base interactions energy: -1301.994 where: short stacking energy: -536.858 Base-Backbone interact. energy: -0.861 local terms energy: -593.139819 where: bonds (distance) C4'-P energy: -147.262 bonds (distance) P-C4' energy: -115.563 flat angles C4'-P-C4' energy: -117.805 flat angles P-C4'-P energy: -67.465 tors. eta vs tors. theta energy: -145.044 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: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2690.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.286552 (E_RNA) where: Base-Base interactions energy: -1898.714 where: short stacking energy: -801.769 Base-Backbone interact. energy: -1.678 local terms energy: -791.894280 where: bonds (distance) C4'-P energy: -136.478 bonds (distance) P-C4' energy: -143.849 flat angles C4'-P-C4' energy: -172.234 flat angles P-C4'-P energy: -117.197 tors. eta vs tors. theta energy: -222.136 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: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2643.500793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.500793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.274016 (E_RNA) where: Base-Base interactions energy: -1878.456 where: short stacking energy: -788.072 Base-Backbone interact. energy: -2.423 local terms energy: -766.395144 where: bonds (distance) C4'-P energy: -143.152 bonds (distance) P-C4' energy: -146.427 flat angles C4'-P-C4' energy: -156.616 flat angles P-C4'-P energy: -93.193 tors. eta vs tors. theta energy: -227.007 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: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2471.151635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.151635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.043649 (E_RNA) where: Base-Base interactions energy: -1699.963 where: short stacking energy: -731.702 Base-Backbone interact. energy: -3.511 local terms energy: -769.569706 where: bonds (distance) C4'-P energy: -126.934 bonds (distance) P-C4' energy: -141.529 flat angles C4'-P-C4' energy: -176.337 flat angles P-C4'-P energy: -119.290 tors. eta vs tors. theta energy: -205.480 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -2419.787699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.787699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.459203 (E_RNA) where: Base-Base interactions energy: -1666.451 where: short stacking energy: -707.374 Base-Backbone interact. energy: -4.055 local terms energy: -750.953249 where: bonds (distance) C4'-P energy: -148.005 bonds (distance) P-C4' energy: -138.060 flat angles C4'-P-C4' energy: -159.103 flat angles P-C4'-P energy: -104.162 tors. eta vs tors. theta energy: -201.623 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -2340.218235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2340.218235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.255930 (E_RNA) where: Base-Base interactions energy: -1634.584 where: short stacking energy: -663.725 Base-Backbone interact. energy: -3.664 local terms energy: -703.008020 where: bonds (distance) C4'-P energy: -130.048 bonds (distance) P-C4' energy: -129.427 flat angles C4'-P-C4' energy: -156.546 flat angles P-C4'-P energy: -96.651 tors. eta vs tors. theta energy: -190.335 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -2241.250543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2241.250543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2243.664331 (E_RNA) where: Base-Base interactions energy: -1547.225 where: short stacking energy: -646.053 Base-Backbone interact. energy: 3.643 local terms energy: -700.082300 where: bonds (distance) C4'-P energy: -116.088 bonds (distance) P-C4' energy: -142.337 flat angles C4'-P-C4' energy: -152.803 flat angles P-C4'-P energy: -98.315 tors. eta vs tors. theta energy: -190.539 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: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -2137.603782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.603782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.062706 (E_RNA) where: Base-Base interactions energy: -1494.561 where: short stacking energy: -600.979 Base-Backbone interact. energy: 2.029 local terms energy: -648.530649 where: bonds (distance) C4'-P energy: -109.781 bonds (distance) P-C4' energy: -128.180 flat angles C4'-P-C4' energy: -154.459 flat angles P-C4'-P energy: -88.207 tors. eta vs tors. theta energy: -167.903 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: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -2010.046654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.046654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.660199 (E_RNA) where: Base-Base interactions energy: -1407.333 where: short stacking energy: -579.447 Base-Backbone interact. energy: 0.241 local terms energy: -605.567958 where: bonds (distance) C4'-P energy: -107.726 bonds (distance) P-C4' energy: -128.729 flat angles C4'-P-C4' energy: -121.218 flat angles P-C4'-P energy: -88.277 tors. eta vs tors. theta energy: -159.618 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: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1901.076572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.076572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.755618 (E_RNA) where: Base-Base interactions energy: -1305.628 where: short stacking energy: -516.711 Base-Backbone interact. energy: -4.070 local terms energy: -595.056898 where: bonds (distance) C4'-P energy: -118.624 bonds (distance) P-C4' energy: -137.002 flat angles C4'-P-C4' energy: -135.773 flat angles P-C4'-P energy: -75.494 tors. eta vs tors. theta energy: -128.164 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: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1874.593572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.593572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.827949 (E_RNA) where: Base-Base interactions energy: -1327.750 where: short stacking energy: -532.129 Base-Backbone interact. energy: -2.072 local terms energy: -550.005576 where: bonds (distance) C4'-P energy: -109.588 bonds (distance) P-C4' energy: -95.946 flat angles C4'-P-C4' energy: -129.812 flat angles P-C4'-P energy: -67.413 tors. eta vs tors. theta energy: -147.247 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: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2705.090228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.090228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.844336 (E_RNA) where: Base-Base interactions energy: -1896.117 where: short stacking energy: -790.375 Base-Backbone interact. energy: -5.997 local terms energy: -806.730914 where: bonds (distance) C4'-P energy: -140.498 bonds (distance) P-C4' energy: -155.723 flat angles C4'-P-C4' energy: -173.582 flat angles P-C4'-P energy: -110.446 tors. eta vs tors. theta energy: -226.482 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2649.177581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2649.177581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.499425 (E_RNA) where: Base-Base interactions energy: -1843.592 where: short stacking energy: -761.676 Base-Backbone interact. energy: -3.662 local terms energy: -804.245374 where: bonds (distance) C4'-P energy: -152.764 bonds (distance) P-C4' energy: -148.167 flat angles C4'-P-C4' energy: -173.137 flat angles P-C4'-P energy: -109.727 tors. eta vs tors. theta energy: -220.451 Dist. restrs. and SS energy: 2.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2496.873310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2496.873310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2499.145404 (E_RNA) where: Base-Base interactions energy: -1716.749 where: short stacking energy: -728.496 Base-Backbone interact. energy: -1.527 local terms energy: -780.869568 where: bonds (distance) C4'-P energy: -145.330 bonds (distance) P-C4' energy: -151.913 flat angles C4'-P-C4' energy: -158.895 flat angles P-C4'-P energy: -112.588 tors. eta vs tors. theta energy: -212.144 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2437.115917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.115917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.967872 (E_RNA) where: Base-Base interactions energy: -1708.546 where: short stacking energy: -714.223 Base-Backbone interact. energy: -3.737 local terms energy: -726.685795 where: bonds (distance) C4'-P energy: -116.783 bonds (distance) P-C4' energy: -145.277 flat angles C4'-P-C4' energy: -169.304 flat angles P-C4'-P energy: -95.961 tors. eta vs tors. theta energy: -199.360 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -2361.643513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.643513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.877376 (E_RNA) where: Base-Base interactions energy: -1645.219 where: short stacking energy: -682.355 Base-Backbone interact. energy: 3.470 local terms energy: -722.128233 where: bonds (distance) C4'-P energy: -123.429 bonds (distance) P-C4' energy: -143.259 flat angles C4'-P-C4' energy: -160.180 flat angles P-C4'-P energy: -102.025 tors. eta vs tors. theta energy: -193.235 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -2192.523360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.523360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.822734 (E_RNA) where: Base-Base interactions energy: -1533.356 where: short stacking energy: -628.582 Base-Backbone interact. energy: -2.472 local terms energy: -658.994402 where: bonds (distance) C4'-P energy: -121.377 bonds (distance) P-C4' energy: -137.557 flat angles C4'-P-C4' energy: -147.278 flat angles P-C4'-P energy: -91.077 tors. eta vs tors. theta energy: -161.705 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: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -2174.982730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.982730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.049543 (E_RNA) where: Base-Base interactions energy: -1499.883 where: short stacking energy: -613.319 Base-Backbone interact. energy: -5.995 local terms energy: -672.171684 where: bonds (distance) C4'-P energy: -124.305 bonds (distance) P-C4' energy: -118.639 flat angles C4'-P-C4' energy: -158.708 flat angles P-C4'-P energy: -94.023 tors. eta vs tors. theta energy: -176.497 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: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -2062.936965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.936965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.489851 (E_RNA) where: Base-Base interactions energy: -1409.807 where: short stacking energy: -568.388 Base-Backbone interact. energy: -2.133 local terms energy: -654.550358 where: bonds (distance) C4'-P energy: -139.196 bonds (distance) P-C4' energy: -139.123 flat angles C4'-P-C4' energy: -139.170 flat angles P-C4'-P energy: -90.364 tors. eta vs tors. theta energy: -146.698 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: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1899.261109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.261109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.914595 (E_RNA) where: Base-Base interactions energy: -1312.578 where: short stacking energy: -523.293 Base-Backbone interact. energy: -1.052 local terms energy: -589.285051 where: bonds (distance) C4'-P energy: -132.290 bonds (distance) P-C4' energy: -103.249 flat angles C4'-P-C4' energy: -139.190 flat angles P-C4'-P energy: -89.049 tors. eta vs tors. theta energy: -125.507 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1852.312519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.312519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.914971 (E_RNA) where: Base-Base interactions energy: -1314.793 where: short stacking energy: -509.071 Base-Backbone interact. energy: 0.654 local terms energy: -541.775450 where: bonds (distance) C4'-P energy: -100.908 bonds (distance) P-C4' energy: -111.427 flat angles C4'-P-C4' energy: -121.303 flat angles P-C4'-P energy: -83.452 tors. eta vs tors. theta energy: -124.686 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2707.754254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.754254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2712.529317 (E_RNA) where: Base-Base interactions energy: -1905.158 where: short stacking energy: -771.727 Base-Backbone interact. energy: -2.038 local terms energy: -805.332454 where: bonds (distance) C4'-P energy: -151.637 bonds (distance) P-C4' energy: -160.970 flat angles C4'-P-C4' energy: -155.659 flat angles P-C4'-P energy: -116.997 tors. eta vs tors. theta energy: -220.070 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2648.280203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.280203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2649.287299 (E_RNA) where: Base-Base interactions energy: -1843.142 where: short stacking energy: -788.323 Base-Backbone interact. energy: -3.104 local terms energy: -803.041681 where: bonds (distance) C4'-P energy: -157.690 bonds (distance) P-C4' energy: -144.132 flat angles C4'-P-C4' energy: -165.352 flat angles P-C4'-P energy: -106.500 tors. eta vs tors. theta energy: -229.368 Dist. restrs. and SS energy: 1.007 (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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2485.996662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2485.996662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2488.732891 (E_RNA) where: Base-Base interactions energy: -1710.847 where: short stacking energy: -745.302 Base-Backbone interact. energy: 0.399 local terms energy: -778.284460 where: bonds (distance) C4'-P energy: -148.234 bonds (distance) P-C4' energy: -134.826 flat angles C4'-P-C4' energy: -174.316 flat angles P-C4'-P energy: -104.506 tors. eta vs tors. theta energy: -216.402 Dist. restrs. and SS energy: 2.736 (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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -2452.780837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2452.780837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.658622 (E_RNA) where: Base-Base interactions energy: -1708.065 where: short stacking energy: -715.019 Base-Backbone interact. energy: 0.569 local terms energy: -747.162472 where: bonds (distance) C4'-P energy: -148.482 bonds (distance) P-C4' energy: -123.732 flat angles C4'-P-C4' energy: -157.640 flat angles P-C4'-P energy: -116.810 tors. eta vs tors. theta energy: -200.497 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -2268.081023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.081023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.998007 (E_RNA) where: Base-Base interactions energy: -1605.755 where: short stacking energy: -663.536 Base-Backbone interact. energy: -3.793 local terms energy: -660.450067 where: bonds (distance) C4'-P energy: -127.381 bonds (distance) P-C4' energy: -115.379 flat angles C4'-P-C4' energy: -147.059 flat angles P-C4'-P energy: -92.388 tors. eta vs tors. theta energy: -178.242 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -2224.100788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.100788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.164702 (E_RNA) where: Base-Base interactions energy: -1558.437 where: short stacking energy: -651.490 Base-Backbone interact. energy: -3.882 local terms energy: -663.845069 where: bonds (distance) C4'-P energy: -113.137 bonds (distance) P-C4' energy: -126.586 flat angles C4'-P-C4' energy: -161.780 flat angles P-C4'-P energy: -87.512 tors. eta vs tors. theta energy: -174.830 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: 7, replica: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -2123.426958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.426958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.111000 (E_RNA) where: Base-Base interactions energy: -1463.937 where: short stacking energy: -607.973 Base-Backbone interact. energy: -0.768 local terms energy: -661.405271 where: bonds (distance) C4'-P energy: -107.347 bonds (distance) P-C4' energy: -142.930 flat angles C4'-P-C4' energy: -149.448 flat angles P-C4'-P energy: -101.650 tors. eta vs tors. theta energy: -160.030 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1985.405592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.405592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.820269 (E_RNA) where: Base-Base interactions energy: -1388.966 where: short stacking energy: -564.714 Base-Backbone interact. energy: -2.734 local terms energy: -597.120246 where: bonds (distance) C4'-P energy: -127.715 bonds (distance) P-C4' energy: -120.070 flat angles C4'-P-C4' energy: -126.201 flat angles P-C4'-P energy: -79.963 tors. eta vs tors. theta energy: -143.171 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1982.575321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.575321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.173602 (E_RNA) where: Base-Base interactions energy: -1384.779 where: short stacking energy: -558.501 Base-Backbone interact. energy: -1.548 local terms energy: -600.846411 where: bonds (distance) C4'-P energy: -114.975 bonds (distance) P-C4' energy: -130.986 flat angles C4'-P-C4' energy: -143.499 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -158.269 Dist. restrs. and SS energy: 4.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1849.117108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.117108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.518166 (E_RNA) where: Base-Base interactions energy: -1318.393 where: short stacking energy: -509.271 Base-Backbone interact. energy: 4.933 local terms energy: -540.058157 where: bonds (distance) C4'-P energy: -118.132 bonds (distance) P-C4' energy: -111.360 flat angles C4'-P-C4' energy: -129.496 flat angles P-C4'-P energy: -61.968 tors. eta vs tors. theta energy: -119.101 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2691.476611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.476611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.294570 (E_RNA) where: Base-Base interactions energy: -1910.263 where: short stacking energy: -779.153 Base-Backbone interact. energy: -0.122 local terms energy: -784.910262 where: bonds (distance) C4'-P energy: -147.829 bonds (distance) P-C4' energy: -143.720 flat angles C4'-P-C4' energy: -155.712 flat angles P-C4'-P energy: -115.684 tors. eta vs tors. theta energy: -221.966 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2618.160744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.160744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.288901 (E_RNA) where: Base-Base interactions energy: -1801.195 where: short stacking energy: -755.119 Base-Backbone interact. energy: -4.473 local terms energy: -814.620678 where: bonds (distance) C4'-P energy: -148.332 bonds (distance) P-C4' energy: -153.450 flat angles C4'-P-C4' energy: -170.113 flat angles P-C4'-P energy: -114.616 tors. eta vs tors. theta energy: -228.109 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2493.372495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.372495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.042543 (E_RNA) where: Base-Base interactions energy: -1737.295 where: short stacking energy: -725.432 Base-Backbone interact. energy: -0.397 local terms energy: -757.350488 where: bonds (distance) C4'-P energy: -121.106 bonds (distance) P-C4' energy: -137.494 flat angles C4'-P-C4' energy: -165.530 flat angles P-C4'-P energy: -117.004 tors. eta vs tors. theta energy: -216.215 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: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -2434.377650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.377650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.861272 (E_RNA) where: Base-Base interactions energy: -1652.736 where: short stacking energy: -691.157 Base-Backbone interact. energy: 1.962 local terms energy: -786.086547 where: bonds (distance) C4'-P energy: -134.468 bonds (distance) P-C4' energy: -151.459 flat angles C4'-P-C4' energy: -169.093 flat angles P-C4'-P energy: -115.596 tors. eta vs tors. theta energy: -215.470 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -2272.128182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2272.128182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.105745 (E_RNA) where: Base-Base interactions energy: -1578.516 where: short stacking energy: -661.557 Base-Backbone interact. energy: -1.017 local terms energy: -697.573243 where: bonds (distance) C4'-P energy: -125.362 bonds (distance) P-C4' energy: -136.647 flat angles C4'-P-C4' energy: -148.641 flat angles P-C4'-P energy: -89.851 tors. eta vs tors. theta energy: -197.072 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: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -2288.833199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.833199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2291.889683 (E_RNA) where: Base-Base interactions energy: -1599.634 where: short stacking energy: -688.904 Base-Backbone interact. energy: -3.469 local terms energy: -688.787121 where: bonds (distance) C4'-P energy: -113.742 bonds (distance) P-C4' energy: -130.381 flat angles C4'-P-C4' energy: -161.953 flat angles P-C4'-P energy: -89.982 tors. eta vs tors. theta energy: -192.729 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -2149.437973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.437973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.591804 (E_RNA) where: Base-Base interactions energy: -1502.080 where: short stacking energy: -628.108 Base-Backbone interact. energy: -2.489 local terms energy: -647.022945 where: bonds (distance) C4'-P energy: -113.864 bonds (distance) P-C4' energy: -131.143 flat angles C4'-P-C4' energy: -137.816 flat angles P-C4'-P energy: -99.296 tors. eta vs tors. theta energy: -164.904 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: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1980.705652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.705652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.372607 (E_RNA) where: Base-Base interactions energy: -1373.810 where: short stacking energy: -554.827 Base-Backbone interact. energy: -0.358 local terms energy: -610.204402 where: bonds (distance) C4'-P energy: -122.824 bonds (distance) P-C4' energy: -124.564 flat angles C4'-P-C4' energy: -138.723 flat angles P-C4'-P energy: -79.613 tors. eta vs tors. theta energy: -144.481 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: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1951.507521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.507521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.664351 (E_RNA) where: Base-Base interactions energy: -1349.185 where: short stacking energy: -546.624 Base-Backbone interact. energy: -0.627 local terms energy: -604.853015 where: bonds (distance) C4'-P energy: -118.402 bonds (distance) P-C4' energy: -109.470 flat angles C4'-P-C4' energy: -137.476 flat angles P-C4'-P energy: -94.618 tors. eta vs tors. theta energy: -144.887 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1848.713599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.713599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.815665 (E_RNA) where: Base-Base interactions energy: -1319.870 where: short stacking energy: -549.751 Base-Backbone interact. energy: 1.726 local terms energy: -534.671378 where: bonds (distance) C4'-P energy: -108.404 bonds (distance) P-C4' energy: -111.244 flat angles C4'-P-C4' energy: -108.967 flat angles P-C4'-P energy: -91.925 tors. eta vs tors. theta energy: -114.132 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2695.880471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.880471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.974707 (E_RNA) where: Base-Base interactions energy: -1908.414 where: short stacking energy: -768.758 Base-Backbone interact. energy: -4.922 local terms energy: -786.638223 where: bonds (distance) C4'-P energy: -151.946 bonds (distance) P-C4' energy: -137.047 flat angles C4'-P-C4' energy: -172.754 flat angles P-C4'-P energy: -113.335 tors. eta vs tors. theta energy: -211.557 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2628.229643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.229643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.034806 (E_RNA) where: Base-Base interactions energy: -1819.490 where: short stacking energy: -769.527 Base-Backbone interact. energy: -3.560 local terms energy: -806.984410 where: bonds (distance) C4'-P energy: -156.388 bonds (distance) P-C4' energy: -150.544 flat angles C4'-P-C4' energy: -165.302 flat angles P-C4'-P energy: -109.043 tors. eta vs tors. theta energy: -225.707 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2509.459874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.459874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2510.873577 (E_RNA) where: Base-Base interactions energy: -1769.538 where: short stacking energy: -731.380 Base-Backbone interact. energy: -4.362 local terms energy: -736.973291 where: bonds (distance) C4'-P energy: -123.483 bonds (distance) P-C4' energy: -128.827 flat angles C4'-P-C4' energy: -164.827 flat angles P-C4'-P energy: -98.995 tors. eta vs tors. theta energy: -220.840 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -2437.319770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.319770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.774271 (E_RNA) where: Base-Base interactions energy: -1696.787 where: short stacking energy: -709.499 Base-Backbone interact. energy: -4.149 local terms energy: -738.838212 where: bonds (distance) C4'-P energy: -133.704 bonds (distance) P-C4' energy: -129.802 flat angles C4'-P-C4' energy: -157.579 flat angles P-C4'-P energy: -106.858 tors. eta vs tors. theta energy: -210.895 Dist. restrs. and SS energy: 2.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -2344.627993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2344.627993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2346.983150 (E_RNA) where: Base-Base interactions energy: -1635.524 where: short stacking energy: -669.234 Base-Backbone interact. energy: -7.299 local terms energy: -704.160170 where: bonds (distance) C4'-P energy: -137.502 bonds (distance) P-C4' energy: -144.372 flat angles C4'-P-C4' energy: -156.398 flat angles P-C4'-P energy: -90.111 tors. eta vs tors. theta energy: -175.777 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: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -2298.769617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.769617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.496112 (E_RNA) where: Base-Base interactions energy: -1571.332 where: short stacking energy: -660.195 Base-Backbone interact. energy: -1.272 local terms energy: -729.892039 where: bonds (distance) C4'-P energy: -130.948 bonds (distance) P-C4' energy: -146.909 flat angles C4'-P-C4' energy: -157.370 flat angles P-C4'-P energy: -106.805 tors. eta vs tors. theta energy: -187.860 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -2105.249019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.249019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.273892 (E_RNA) where: Base-Base interactions energy: -1457.689 where: short stacking energy: -604.728 Base-Backbone interact. energy: 1.120 local terms energy: -651.705631 where: bonds (distance) C4'-P energy: -123.534 bonds (distance) P-C4' energy: -134.071 flat angles C4'-P-C4' energy: -141.336 flat angles P-C4'-P energy: -88.710 tors. eta vs tors. theta energy: -164.055 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1995.061145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.061145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.159396 (E_RNA) where: Base-Base interactions energy: -1416.207 where: short stacking energy: -569.539 Base-Backbone interact. energy: 2.728 local terms energy: -585.680563 where: bonds (distance) C4'-P energy: -107.474 bonds (distance) P-C4' energy: -94.959 flat angles C4'-P-C4' energy: -155.567 flat angles P-C4'-P energy: -73.349 tors. eta vs tors. theta energy: -154.331 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1949.293794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.293794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.564950 (E_RNA) where: Base-Base interactions energy: -1334.020 where: short stacking energy: -543.260 Base-Backbone interact. energy: -2.884 local terms energy: -615.661764 where: bonds (distance) C4'-P energy: -122.024 bonds (distance) P-C4' energy: -132.741 flat angles C4'-P-C4' energy: -120.793 flat angles P-C4'-P energy: -96.538 tors. eta vs tors. theta energy: -143.566 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: 10, replica: 9 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1893.963806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.963806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.943883 (E_RNA) where: Base-Base interactions energy: -1344.423 where: short stacking energy: -530.345 Base-Backbone interact. energy: 5.096 local terms energy: -556.616271 where: bonds (distance) C4'-P energy: -105.999 bonds (distance) P-C4' energy: -129.421 flat angles C4'-P-C4' energy: -126.306 flat angles P-C4'-P energy: -59.451 tors. eta vs tors. theta energy: -135.440 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: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2693.781435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.781435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.275269 (E_RNA) where: Base-Base interactions energy: -1882.729 where: short stacking energy: -790.820 Base-Backbone interact. energy: -4.118 local terms energy: -812.427782 where: bonds (distance) C4'-P energy: -141.876 bonds (distance) P-C4' energy: -169.597 flat angles C4'-P-C4' energy: -166.962 flat angles P-C4'-P energy: -111.709 tors. eta vs tors. theta energy: -222.284 Dist. restrs. and SS energy: 5.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2600.429112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2600.429112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.632861 (E_RNA) where: Base-Base interactions energy: -1801.428 where: short stacking energy: -755.859 Base-Backbone interact. energy: -3.395 local terms energy: -797.809523 where: bonds (distance) C4'-P energy: -132.314 bonds (distance) P-C4' energy: -155.854 flat angles C4'-P-C4' energy: -170.332 flat angles P-C4'-P energy: -116.688 tors. eta vs tors. theta energy: -222.621 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2484.883634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2484.883634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2486.383590 (E_RNA) where: Base-Base interactions energy: -1729.819 where: short stacking energy: -752.155 Base-Backbone interact. energy: -3.857 local terms energy: -752.707299 where: bonds (distance) C4'-P energy: -125.194 bonds (distance) P-C4' energy: -154.893 flat angles C4'-P-C4' energy: -155.212 flat angles P-C4'-P energy: -105.083 tors. eta vs tors. theta energy: -212.325 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: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -2462.533507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2462.533507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2465.463732 (E_RNA) where: Base-Base interactions energy: -1697.557 where: short stacking energy: -719.559 Base-Backbone interact. energy: -6.024 local terms energy: -761.883482 where: bonds (distance) C4'-P energy: -133.512 bonds (distance) P-C4' energy: -135.330 flat angles C4'-P-C4' energy: -163.343 flat angles P-C4'-P energy: -113.598 tors. eta vs tors. theta energy: -216.101 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -2295.962434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2295.962434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2297.375973 (E_RNA) where: Base-Base interactions energy: -1597.516 where: short stacking energy: -675.324 Base-Backbone interact. energy: -3.814 local terms energy: -696.045991 where: bonds (distance) C4'-P energy: -130.320 bonds (distance) P-C4' energy: -143.499 flat angles C4'-P-C4' energy: -138.580 flat angles P-C4'-P energy: -102.202 tors. eta vs tors. theta energy: -181.444 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -2276.241270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2276.241270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2277.927471 (E_RNA) where: Base-Base interactions energy: -1598.495 where: short stacking energy: -671.785 Base-Backbone interact. energy: -1.867 local terms energy: -677.565498 where: bonds (distance) C4'-P energy: -109.864 bonds (distance) P-C4' energy: -115.121 flat angles C4'-P-C4' energy: -157.174 flat angles P-C4'-P energy: -107.611 tors. eta vs tors. theta energy: -187.796 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: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -2082.502151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.502151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.532350 (E_RNA) where: Base-Base interactions energy: -1420.147 where: short stacking energy: -586.893 Base-Backbone interact. energy: -1.220 local terms energy: -666.165226 where: bonds (distance) C4'-P energy: -138.215 bonds (distance) P-C4' energy: -125.599 flat angles C4'-P-C4' energy: -162.249 flat angles P-C4'-P energy: -75.264 tors. eta vs tors. theta energy: -164.839 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -2019.004745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.004745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.230427 (E_RNA) where: Base-Base interactions energy: -1395.946 where: short stacking energy: -541.396 Base-Backbone interact. energy: -5.140 local terms energy: -621.144835 where: bonds (distance) C4'-P energy: -120.534 bonds (distance) P-C4' energy: -118.553 flat angles C4'-P-C4' energy: -137.108 flat angles P-C4'-P energy: -94.639 tors. eta vs tors. theta energy: -150.311 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1982.709637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.709637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.890438 (E_RNA) where: Base-Base interactions energy: -1379.921 where: short stacking energy: -569.197 Base-Backbone interact. energy: 1.605 local terms energy: -607.575004 where: bonds (distance) C4'-P energy: -101.552 bonds (distance) P-C4' energy: -134.481 flat angles C4'-P-C4' energy: -127.583 flat angles P-C4'-P energy: -84.816 tors. eta vs tors. theta energy: -159.143 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1897.248790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.248790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.635343 (E_RNA) where: Base-Base interactions energy: -1353.058 where: short stacking energy: -544.652 Base-Backbone interact. energy: -0.436 local terms energy: -547.141539 where: bonds (distance) C4'-P energy: -111.945 bonds (distance) P-C4' energy: -111.912 flat angles C4'-P-C4' energy: -130.543 flat angles P-C4'-P energy: -68.742 tors. eta vs tors. theta energy: -123.999 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2685.640137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2685.640137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.373453 (E_RNA) where: Base-Base interactions energy: -1881.030 where: short stacking energy: -752.592 Base-Backbone interact. energy: -4.775 local terms energy: -807.569185 where: bonds (distance) C4'-P energy: -150.372 bonds (distance) P-C4' energy: -146.834 flat angles C4'-P-C4' energy: -178.563 flat angles P-C4'-P energy: -111.466 tors. eta vs tors. theta energy: -220.335 Dist. restrs. and SS energy: 7.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2623.516520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.516520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.417154 (E_RNA) where: Base-Base interactions energy: -1826.064 where: short stacking energy: -776.977 Base-Backbone interact. energy: -3.625 local terms energy: -796.727991 where: bonds (distance) C4'-P energy: -124.018 bonds (distance) P-C4' energy: -149.148 flat angles C4'-P-C4' energy: -173.924 flat angles P-C4'-P energy: -121.138 tors. eta vs tors. theta energy: -228.500 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: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2498.666831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2498.666831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2500.764775 (E_RNA) where: Base-Base interactions energy: -1724.789 where: short stacking energy: -728.689 Base-Backbone interact. energy: -3.498 local terms energy: -772.477168 where: bonds (distance) C4'-P energy: -142.177 bonds (distance) P-C4' energy: -146.658 flat angles C4'-P-C4' energy: -153.123 flat angles P-C4'-P energy: -115.803 tors. eta vs tors. theta energy: -214.715 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -2427.072225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.072225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.650384 (E_RNA) where: Base-Base interactions energy: -1665.696 where: short stacking energy: -738.260 Base-Backbone interact. energy: -1.768 local terms energy: -762.185752 where: bonds (distance) C4'-P energy: -131.873 bonds (distance) P-C4' energy: -139.943 flat angles C4'-P-C4' energy: -171.123 flat angles P-C4'-P energy: -96.927 tors. eta vs tors. theta energy: -222.320 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -2316.639801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.639801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2318.438684 (E_RNA) where: Base-Base interactions energy: -1635.836 where: short stacking energy: -693.740 Base-Backbone interact. energy: -3.893 local terms energy: -678.708983 where: bonds (distance) C4'-P energy: -121.415 bonds (distance) P-C4' energy: -108.604 flat angles C4'-P-C4' energy: -159.065 flat angles P-C4'-P energy: -100.951 tors. eta vs tors. theta energy: -188.674 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: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -2227.850521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.850521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.305050 (E_RNA) where: Base-Base interactions energy: -1527.248 where: short stacking energy: -649.713 Base-Backbone interact. energy: -2.963 local terms energy: -699.094186 where: bonds (distance) C4'-P energy: -123.054 bonds (distance) P-C4' energy: -137.573 flat angles C4'-P-C4' energy: -161.348 flat angles P-C4'-P energy: -105.234 tors. eta vs tors. theta energy: -171.885 Dist. restrs. and SS energy: 1.455 (S_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: 371 Temperature: 1.200000 Total energy: -2122.049083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.049083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.381843 (E_RNA) where: Base-Base interactions energy: -1506.176 where: short stacking energy: -608.933 Base-Backbone interact. energy: -2.417 local terms energy: -615.789398 where: bonds (distance) C4'-P energy: -122.039 bonds (distance) P-C4' energy: -119.506 flat angles C4'-P-C4' energy: -142.756 flat angles P-C4'-P energy: -86.681 tors. eta vs tors. theta energy: -144.808 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: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1997.366937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.366937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.524359 (E_RNA) where: Base-Base interactions energy: -1394.867 where: short stacking energy: -567.612 Base-Backbone interact. energy: -0.504 local terms energy: -604.152948 where: bonds (distance) C4'-P energy: -113.258 bonds (distance) P-C4' energy: -124.214 flat angles C4'-P-C4' energy: -142.618 flat angles P-C4'-P energy: -83.764 tors. eta vs tors. theta energy: -140.299 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: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1989.253236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.253236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.169926 (E_RNA) where: Base-Base interactions energy: -1386.416 where: short stacking energy: -575.582 Base-Backbone interact. energy: -4.386 local terms energy: -601.367626 where: bonds (distance) C4'-P energy: -120.124 bonds (distance) P-C4' energy: -127.228 flat angles C4'-P-C4' energy: -126.944 flat angles P-C4'-P energy: -91.871 tors. eta vs tors. theta energy: -135.200 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: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -1900.997965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.997965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.798873 (E_RNA) where: Base-Base interactions energy: -1327.377 where: short stacking energy: -536.871 Base-Backbone interact. energy: 4.463 local terms energy: -581.884811 where: bonds (distance) C4'-P energy: -127.062 bonds (distance) P-C4' energy: -113.794 flat angles C4'-P-C4' energy: -142.790 flat angles P-C4'-P energy: -59.728 tors. eta vs tors. theta energy: -138.512 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: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2682.537684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.537684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.763301 (E_RNA) where: Base-Base interactions energy: -1867.718 where: short stacking energy: -772.417 Base-Backbone interact. energy: -1.123 local terms energy: -819.922821 where: bonds (distance) C4'-P energy: -158.394 bonds (distance) P-C4' energy: -147.792 flat angles C4'-P-C4' energy: -179.001 flat angles P-C4'-P energy: -114.633 tors. eta vs tors. theta energy: -220.104 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2641.630368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.630368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.435161 (E_RNA) where: Base-Base interactions energy: -1846.468 where: short stacking energy: -744.861 Base-Backbone interact. energy: -2.399 local terms energy: -795.568070 where: bonds (distance) C4'-P energy: -157.488 bonds (distance) P-C4' energy: -150.936 flat angles C4'-P-C4' energy: -167.606 flat angles P-C4'-P energy: -103.613 tors. eta vs tors. theta energy: -215.925 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2461.485451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.485451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.380214 (E_RNA) where: Base-Base interactions energy: -1676.904 where: short stacking energy: -720.620 Base-Backbone interact. energy: -6.240 local terms energy: -780.235879 where: bonds (distance) C4'-P energy: -146.851 bonds (distance) P-C4' energy: -148.038 flat angles C4'-P-C4' energy: -166.306 flat angles P-C4'-P energy: -107.660 tors. eta vs tors. theta energy: -211.381 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -2376.706062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.706062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.006503 (E_RNA) where: Base-Base interactions energy: -1659.249 where: short stacking energy: -730.529 Base-Backbone interact. energy: -2.411 local terms energy: -717.346107 where: bonds (distance) C4'-P energy: -134.214 bonds (distance) P-C4' energy: -136.488 flat angles C4'-P-C4' energy: -156.750 flat angles P-C4'-P energy: -95.568 tors. eta vs tors. theta energy: -194.327 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: 5, replica: 2 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -2259.385153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.385153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.231014 (E_RNA) where: Base-Base interactions energy: -1559.534 where: short stacking energy: -626.637 Base-Backbone interact. energy: -2.215 local terms energy: -700.481800 where: bonds (distance) C4'-P energy: -137.793 bonds (distance) P-C4' energy: -137.440 flat angles C4'-P-C4' energy: -152.661 flat angles P-C4'-P energy: -94.175 tors. eta vs tors. theta energy: -178.413 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -2163.695444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.695444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.647248 (E_RNA) where: Base-Base interactions energy: -1499.616 where: short stacking energy: -644.712 Base-Backbone interact. energy: -4.092 local terms energy: -662.939108 where: bonds (distance) C4'-P energy: -146.604 bonds (distance) P-C4' energy: -118.531 flat angles C4'-P-C4' energy: -152.345 flat angles P-C4'-P energy: -86.081 tors. eta vs tors. theta energy: -159.379 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -2084.445246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.445246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.956071 (E_RNA) where: Base-Base interactions energy: -1500.987 where: short stacking energy: -619.473 Base-Backbone interact. energy: 0.680 local terms energy: -587.649603 where: bonds (distance) C4'-P energy: -101.442 bonds (distance) P-C4' energy: -104.453 flat angles C4'-P-C4' energy: -147.122 flat angles P-C4'-P energy: -75.235 tors. eta vs tors. theta energy: -159.397 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: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -2024.500579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.500579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.850365 (E_RNA) where: Base-Base interactions energy: -1350.115 where: short stacking energy: -555.896 Base-Backbone interact. energy: 4.354 local terms energy: -682.089298 where: bonds (distance) C4'-P energy: -126.922 bonds (distance) P-C4' energy: -156.282 flat angles C4'-P-C4' energy: -161.250 flat angles P-C4'-P energy: -86.757 tors. eta vs tors. theta energy: -150.879 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: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1967.408389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.408389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.697597 (E_RNA) where: Base-Base interactions energy: -1370.010 where: short stacking energy: -558.133 Base-Backbone interact. energy: -4.106 local terms energy: -596.580901 where: bonds (distance) C4'-P energy: -120.514 bonds (distance) P-C4' energy: -117.365 flat angles C4'-P-C4' energy: -147.068 flat angles P-C4'-P energy: -77.185 tors. eta vs tors. theta energy: -134.450 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: 10, replica: 3 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1917.478623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.478623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.077794 (E_RNA) where: Base-Base interactions energy: -1359.360 where: short stacking energy: -558.656 Base-Backbone interact. energy: 3.128 local terms energy: -567.845525 where: bonds (distance) C4'-P energy: -107.220 bonds (distance) P-C4' energy: -135.288 flat angles C4'-P-C4' energy: -119.789 flat angles P-C4'-P energy: -71.023 tors. eta vs tors. theta energy: -134.525 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: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2655.416977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2655.416977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2658.338440 (E_RNA) where: Base-Base interactions energy: -1858.795 where: short stacking energy: -794.070 Base-Backbone interact. energy: -2.684 local terms energy: -796.859506 where: bonds (distance) C4'-P energy: -139.693 bonds (distance) P-C4' energy: -150.592 flat angles C4'-P-C4' energy: -173.475 flat angles P-C4'-P energy: -116.334 tors. eta vs tors. theta energy: -216.765 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2616.266345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.266345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.077891 (E_RNA) where: Base-Base interactions energy: -1837.270 where: short stacking energy: -779.338 Base-Backbone interact. energy: -5.197 local terms energy: -777.611044 where: bonds (distance) C4'-P energy: -129.310 bonds (distance) P-C4' energy: -145.994 flat angles C4'-P-C4' energy: -170.936 flat angles P-C4'-P energy: -104.713 tors. eta vs tors. theta energy: -226.658 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2471.189776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2471.189776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.282337 (E_RNA) where: Base-Base interactions energy: -1702.548 where: short stacking energy: -723.088 Base-Backbone interact. energy: -2.422 local terms energy: -768.312876 where: bonds (distance) C4'-P energy: -133.190 bonds (distance) P-C4' energy: -155.025 flat angles C4'-P-C4' energy: -158.040 flat angles P-C4'-P energy: -107.631 tors. eta vs tors. theta energy: -214.427 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: 4, replica: 6 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -2421.006005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.006005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2422.599308 (E_RNA) where: Base-Base interactions energy: -1672.200 where: short stacking energy: -673.962 Base-Backbone interact. energy: -4.216 local terms energy: -746.182737 where: bonds (distance) C4'-P energy: -134.684 bonds (distance) P-C4' energy: -146.658 flat angles C4'-P-C4' energy: -164.913 flat angles P-C4'-P energy: -99.040 tors. eta vs tors. theta energy: -200.887 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -2281.110760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.110760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.302730 (E_RNA) where: Base-Base interactions energy: -1573.211 where: short stacking energy: -630.876 Base-Backbone interact. energy: -0.710 local terms energy: -709.381417 where: bonds (distance) C4'-P energy: -138.240 bonds (distance) P-C4' energy: -124.959 flat angles C4'-P-C4' energy: -148.573 flat angles P-C4'-P energy: -103.241 tors. eta vs tors. theta energy: -194.369 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: 6, replica: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -2224.343330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.343330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.821802 (E_RNA) where: Base-Base interactions energy: -1568.832 where: short stacking energy: -637.073 Base-Backbone interact. energy: -2.947 local terms energy: -655.042754 where: bonds (distance) C4'-P energy: -118.332 bonds (distance) P-C4' energy: -117.690 flat angles C4'-P-C4' energy: -151.794 flat angles P-C4'-P energy: -92.599 tors. eta vs tors. theta energy: -174.628 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -2144.267269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2144.267269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.398223 (E_RNA) where: Base-Base interactions energy: -1469.609 where: short stacking energy: -621.166 Base-Backbone interact. energy: -1.669 local terms energy: -675.119575 where: bonds (distance) C4'-P energy: -109.612 bonds (distance) P-C4' energy: -132.308 flat angles C4'-P-C4' energy: -155.838 flat angles P-C4'-P energy: -98.880 tors. eta vs tors. theta energy: -178.482 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: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -2051.044661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.044661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.083755 (E_RNA) where: Base-Base interactions energy: -1440.656 where: short stacking energy: -595.104 Base-Backbone interact. energy: 3.926 local terms energy: -616.354212 where: bonds (distance) C4'-P energy: -127.122 bonds (distance) P-C4' energy: -108.702 flat angles C4'-P-C4' energy: -140.820 flat angles P-C4'-P energy: -78.745 tors. eta vs tors. theta energy: -160.965 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: 9, replica: 9 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1926.163598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.163598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.179797 (E_RNA) where: Base-Base interactions energy: -1367.642 where: short stacking energy: -533.636 Base-Backbone interact. energy: -3.386 local terms energy: -559.152250 where: bonds (distance) C4'-P energy: -105.686 bonds (distance) P-C4' energy: -109.816 flat angles C4'-P-C4' energy: -119.602 flat angles P-C4'-P energy: -83.916 tors. eta vs tors. theta energy: -140.131 Dist. restrs. and SS energy: 4.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1890.840814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.840814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.785977 (E_RNA) where: Base-Base interactions energy: -1343.057 where: short stacking energy: -545.431 Base-Backbone interact. energy: 0.830 local terms energy: -551.558630 where: bonds (distance) C4'-P energy: -113.760 bonds (distance) P-C4' energy: -105.438 flat angles C4'-P-C4' energy: -125.589 flat angles P-C4'-P energy: -71.515 tors. eta vs tors. theta energy: -135.257 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: 1, replica: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2691.239186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.239186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.503889 (E_RNA) where: Base-Base interactions energy: -1898.531 where: short stacking energy: -783.979 Base-Backbone interact. energy: -1.602 local terms energy: -793.370928 where: bonds (distance) C4'-P energy: -146.505 bonds (distance) P-C4' energy: -144.952 flat angles C4'-P-C4' energy: -162.577 flat angles P-C4'-P energy: -119.278 tors. eta vs tors. theta energy: -220.058 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2631.706970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.706970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2633.664174 (E_RNA) where: Base-Base interactions energy: -1825.661 where: short stacking energy: -781.533 Base-Backbone interact. energy: 0.312 local terms energy: -808.314911 where: bonds (distance) C4'-P energy: -144.864 bonds (distance) P-C4' energy: -147.362 flat angles C4'-P-C4' energy: -164.605 flat angles P-C4'-P energy: -121.400 tors. eta vs tors. theta energy: -230.084 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2443.847694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.847694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.040281 (E_RNA) where: Base-Base interactions energy: -1674.570 where: short stacking energy: -693.974 Base-Backbone interact. energy: -1.302 local terms energy: -770.168956 where: bonds (distance) C4'-P energy: -132.195 bonds (distance) P-C4' energy: -143.336 flat angles C4'-P-C4' energy: -178.948 flat angles P-C4'-P energy: -117.969 tors. eta vs tors. theta energy: -197.721 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -2413.998660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.998660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.445427 (E_RNA) where: Base-Base interactions energy: -1638.660 where: short stacking energy: -684.290 Base-Backbone interact. energy: -5.141 local terms energy: -772.643948 where: bonds (distance) C4'-P energy: -143.696 bonds (distance) P-C4' energy: -138.322 flat angles C4'-P-C4' energy: -167.141 flat angles P-C4'-P energy: -111.155 tors. eta vs tors. theta energy: -212.331 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: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -2227.668318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.668318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.284879 (E_RNA) where: Base-Base interactions energy: -1551.231 where: short stacking energy: -626.366 Base-Backbone interact. energy: 4.222 local terms energy: -683.276248 where: bonds (distance) C4'-P energy: -126.908 bonds (distance) P-C4' energy: -128.861 flat angles C4'-P-C4' energy: -150.249 flat angles P-C4'-P energy: -98.664 tors. eta vs tors. theta energy: -178.594 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: 6, replica: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -2218.340956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.340956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.943012 (E_RNA) where: Base-Base interactions energy: -1540.572 where: short stacking energy: -631.629 Base-Backbone interact. energy: -2.104 local terms energy: -677.266755 where: bonds (distance) C4'-P energy: -128.782 bonds (distance) P-C4' energy: -144.469 flat angles C4'-P-C4' energy: -150.356 flat angles P-C4'-P energy: -87.633 tors. eta vs tors. theta energy: -166.027 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -2130.127303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.127303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.138709 (E_RNA) where: Base-Base interactions energy: -1487.805 where: short stacking energy: -599.181 Base-Backbone interact. energy: -2.844 local terms energy: -641.489934 where: bonds (distance) C4'-P energy: -124.696 bonds (distance) P-C4' energy: -139.477 flat angles C4'-P-C4' energy: -128.834 flat angles P-C4'-P energy: -79.953 tors. eta vs tors. theta energy: -168.529 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -2014.804935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.804935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.090949 (E_RNA) where: Base-Base interactions energy: -1383.871 where: short stacking energy: -574.916 Base-Backbone interact. energy: -4.166 local terms energy: -630.053561 where: bonds (distance) C4'-P energy: -138.613 bonds (distance) P-C4' energy: -113.812 flat angles C4'-P-C4' energy: -136.607 flat angles P-C4'-P energy: -83.961 tors. eta vs tors. theta energy: -157.061 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: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1943.807426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.807426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.246651 (E_RNA) where: Base-Base interactions energy: -1367.688 where: short stacking energy: -530.762 Base-Backbone interact. energy: -0.504 local terms energy: -579.055037 where: bonds (distance) C4'-P energy: -123.801 bonds (distance) P-C4' energy: -102.355 flat angles C4'-P-C4' energy: -111.441 flat angles P-C4'-P energy: -105.190 tors. eta vs tors. theta energy: -136.268 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1876.527475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.527475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.022579 (E_RNA) where: Base-Base interactions energy: -1333.233 where: short stacking energy: -557.115 Base-Backbone interact. energy: 0.416 local terms energy: -547.205392 where: bonds (distance) C4'-P energy: -88.998 bonds (distance) P-C4' energy: -109.751 flat angles C4'-P-C4' energy: -126.660 flat angles P-C4'-P energy: -76.431 tors. eta vs tors. theta energy: -145.365 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: 1, replica: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2698.180785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.180785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.815631 (E_RNA) where: Base-Base interactions energy: -1875.115 where: short stacking energy: -776.715 Base-Backbone interact. energy: -6.303 local terms energy: -821.397514 where: bonds (distance) C4'-P energy: -156.103 bonds (distance) P-C4' energy: -159.892 flat angles C4'-P-C4' energy: -169.797 flat angles P-C4'-P energy: -105.764 tors. eta vs tors. theta energy: -229.841 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: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2635.667740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.667740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.465507 (E_RNA) where: Base-Base interactions energy: -1812.972 where: short stacking energy: -768.063 Base-Backbone interact. energy: -5.036 local terms energy: -821.457222 where: bonds (distance) C4'-P energy: -148.136 bonds (distance) P-C4' energy: -149.305 flat angles C4'-P-C4' energy: -169.484 flat angles P-C4'-P energy: -122.607 tors. eta vs tors. theta energy: -231.925 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: 3, replica: 7 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2423.119226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.119226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.206132 (E_RNA) where: Base-Base interactions energy: -1694.182 where: short stacking energy: -711.945 Base-Backbone interact. energy: -2.948 local terms energy: -727.075948 where: bonds (distance) C4'-P energy: -136.779 bonds (distance) P-C4' energy: -129.450 flat angles C4'-P-C4' energy: -161.259 flat angles P-C4'-P energy: -99.629 tors. eta vs tors. theta energy: -199.958 Dist. restrs. and SS energy: 1.087 (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: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2410.260246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2410.260246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.316832 (E_RNA) where: Base-Base interactions energy: -1653.463 where: short stacking energy: -687.112 Base-Backbone interact. energy: -4.692 local terms energy: -754.162308 where: bonds (distance) C4'-P energy: -137.071 bonds (distance) P-C4' energy: -157.483 flat angles C4'-P-C4' energy: -154.333 flat angles P-C4'-P energy: -116.098 tors. eta vs tors. theta energy: -189.178 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -2253.478780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.478780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.645454 (E_RNA) where: Base-Base interactions energy: -1563.736 where: short stacking energy: -661.313 Base-Backbone interact. energy: -3.512 local terms energy: -688.398078 where: bonds (distance) C4'-P energy: -114.586 bonds (distance) P-C4' energy: -136.984 flat angles C4'-P-C4' energy: -151.788 flat angles P-C4'-P energy: -102.475 tors. eta vs tors. theta energy: -182.565 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: 6, replica: 8 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -2184.826232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2184.826232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.244021 (E_RNA) where: Base-Base interactions energy: -1533.931 where: short stacking energy: -644.793 Base-Backbone interact. energy: -6.361 local terms energy: -647.952436 where: bonds (distance) C4'-P energy: -102.122 bonds (distance) P-C4' energy: -123.388 flat angles C4'-P-C4' energy: -137.527 flat angles P-C4'-P energy: -107.081 tors. eta vs tors. theta energy: -177.834 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -2120.054204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.054204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.883078 (E_RNA) where: Base-Base interactions energy: -1463.960 where: short stacking energy: -608.328 Base-Backbone interact. energy: 0.836 local terms energy: -658.759441 where: bonds (distance) C4'-P energy: -139.486 bonds (distance) P-C4' energy: -98.206 flat angles C4'-P-C4' energy: -154.991 flat angles P-C4'-P energy: -100.544 tors. eta vs tors. theta energy: -165.533 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: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1994.368017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.368017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.456465 (E_RNA) where: Base-Base interactions energy: -1367.981 where: short stacking energy: -568.483 Base-Backbone interact. energy: -1.628 local terms energy: -628.848050 where: bonds (distance) C4'-P energy: -121.805 bonds (distance) P-C4' energy: -118.815 flat angles C4'-P-C4' energy: -143.034 flat angles P-C4'-P energy: -89.611 tors. eta vs tors. theta energy: -155.583 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: 9, replica: 3 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1972.291273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.291273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.167743 (E_RNA) where: Base-Base interactions energy: -1383.028 where: short stacking energy: -573.856 Base-Backbone interact. energy: 0.177 local terms energy: -593.317672 where: bonds (distance) C4'-P energy: -93.826 bonds (distance) P-C4' energy: -133.837 flat angles C4'-P-C4' energy: -147.919 flat angles P-C4'-P energy: -71.735 tors. eta vs tors. theta energy: -146.001 Dist. restrs. and SS energy: 3.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -1938.679397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.679397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.629663 (E_RNA) where: Base-Base interactions energy: -1364.705 where: short stacking energy: -544.147 Base-Backbone interact. energy: 1.562 local terms energy: -579.486413 where: bonds (distance) C4'-P energy: -100.022 bonds (distance) P-C4' energy: -123.135 flat angles C4'-P-C4' energy: -126.509 flat angles P-C4'-P energy: -78.913 tors. eta vs tors. theta energy: -150.907 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: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2712.662220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.662220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2716.334018 (E_RNA) where: Base-Base interactions energy: -1874.153 where: short stacking energy: -784.742 Base-Backbone interact. energy: -4.620 local terms energy: -837.560608 where: bonds (distance) C4'-P energy: -146.349 bonds (distance) P-C4' energy: -170.520 flat angles C4'-P-C4' energy: -170.345 flat angles P-C4'-P energy: -115.907 tors. eta vs tors. theta energy: -234.440 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2606.024759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.024759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2611.009695 (E_RNA) where: Base-Base interactions energy: -1818.808 where: short stacking energy: -762.021 Base-Backbone interact. energy: -5.495 local terms energy: -786.706320 where: bonds (distance) C4'-P energy: -145.411 bonds (distance) P-C4' energy: -150.372 flat angles C4'-P-C4' energy: -165.354 flat angles P-C4'-P energy: -109.148 tors. eta vs tors. theta energy: -216.421 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2521.862081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.862081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.310842 (E_RNA) where: Base-Base interactions energy: -1765.043 where: short stacking energy: -750.390 Base-Backbone interact. energy: 1.373 local terms energy: -761.641518 where: bonds (distance) C4'-P energy: -121.279 bonds (distance) P-C4' energy: -148.315 flat angles C4'-P-C4' energy: -162.884 flat angles P-C4'-P energy: -110.883 tors. eta vs tors. theta energy: -218.280 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: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -2436.696061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2436.696061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2438.178399 (E_RNA) where: Base-Base interactions energy: -1705.011 where: short stacking energy: -725.649 Base-Backbone interact. energy: 3.664 local terms energy: -736.830555 where: bonds (distance) C4'-P energy: -122.648 bonds (distance) P-C4' energy: -129.617 flat angles C4'-P-C4' energy: -172.158 flat angles P-C4'-P energy: -101.346 tors. eta vs tors. theta energy: -211.061 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -2263.210557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.210557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2266.871057 (E_RNA) where: Base-Base interactions energy: -1564.487 where: short stacking energy: -636.412 Base-Backbone interact. energy: -0.807 local terms energy: -701.576974 where: bonds (distance) C4'-P energy: -133.949 bonds (distance) P-C4' energy: -139.151 flat angles C4'-P-C4' energy: -148.863 flat angles P-C4'-P energy: -95.913 tors. eta vs tors. theta energy: -183.701 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -2252.267923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.267923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.343056 (E_RNA) where: Base-Base interactions energy: -1586.505 where: short stacking energy: -682.317 Base-Backbone interact. energy: -0.183 local terms energy: -669.656003 where: bonds (distance) C4'-P energy: -128.658 bonds (distance) P-C4' energy: -112.007 flat angles C4'-P-C4' energy: -148.964 flat angles P-C4'-P energy: -90.502 tors. eta vs tors. theta energy: -189.525 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -2115.328966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.328966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.355528 (E_RNA) where: Base-Base interactions energy: -1485.309 where: short stacking energy: -614.280 Base-Backbone interact. energy: -4.946 local terms energy: -628.100450 where: bonds (distance) C4'-P energy: -110.166 bonds (distance) P-C4' energy: -118.517 flat angles C4'-P-C4' energy: -146.863 flat angles P-C4'-P energy: -80.772 tors. eta vs tors. theta energy: -171.781 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -2078.149065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.149065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.511455 (E_RNA) where: Base-Base interactions energy: -1393.817 where: short stacking energy: -586.265 Base-Backbone interact. energy: -5.024 local terms energy: -683.670635 where: bonds (distance) C4'-P energy: -122.153 bonds (distance) P-C4' energy: -137.242 flat angles C4'-P-C4' energy: -166.855 flat angles P-C4'-P energy: -77.650 tors. eta vs tors. theta energy: -179.771 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: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1988.257500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.257500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.811877 (E_RNA) where: Base-Base interactions energy: -1386.038 where: short stacking energy: -575.128 Base-Backbone interact. energy: -4.182 local terms energy: -600.592700 where: bonds (distance) C4'-P energy: -126.223 bonds (distance) P-C4' energy: -100.509 flat angles C4'-P-C4' energy: -147.114 flat angles P-C4'-P energy: -81.090 tors. eta vs tors. theta energy: -145.658 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: 10, replica: 3 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1921.572897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.572897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.416064 (E_RNA) where: Base-Base interactions energy: -1308.621 where: short stacking energy: -553.212 Base-Backbone interact. energy: 1.351 local terms energy: -620.145917 where: bonds (distance) C4'-P energy: -118.873 bonds (distance) P-C4' energy: -127.450 flat angles C4'-P-C4' energy: -134.202 flat angles P-C4'-P energy: -96.527 tors. eta vs tors. theta energy: -143.095 Dist. restrs. and SS energy: 5.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -2706.955042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.955042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.650260 (E_RNA) where: Base-Base interactions energy: -1883.056 where: short stacking energy: -818.243 Base-Backbone interact. energy: -1.910 local terms energy: -825.683718 where: bonds (distance) C4'-P energy: -138.516 bonds (distance) P-C4' energy: -145.931 flat angles C4'-P-C4' energy: -174.031 flat angles P-C4'-P energy: -123.991 tors. eta vs tors. theta energy: -243.215 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2597.890913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.890913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.030939 (E_RNA) where: Base-Base interactions energy: -1825.790 where: short stacking energy: -775.138 Base-Backbone interact. energy: -1.985 local terms energy: -774.256386 where: bonds (distance) C4'-P energy: -110.990 bonds (distance) P-C4' energy: -152.389 flat angles C4'-P-C4' energy: -177.031 flat angles P-C4'-P energy: -120.348 tors. eta vs tors. theta energy: -213.499 Dist. restrs. and SS energy: 4.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2503.271948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.271948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2504.754554 (E_RNA) where: Base-Base interactions energy: -1750.055 where: short stacking energy: -737.604 Base-Backbone interact. energy: -2.589 local terms energy: -752.110395 where: bonds (distance) C4'-P energy: -134.258 bonds (distance) P-C4' energy: -137.417 flat angles C4'-P-C4' energy: -156.042 flat angles P-C4'-P energy: -112.753 tors. eta vs tors. theta energy: -211.641 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -2424.504276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.504276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.618542 (E_RNA) where: Base-Base interactions energy: -1701.796 where: short stacking energy: -675.710 Base-Backbone interact. energy: -3.428 local terms energy: -721.394613 where: bonds (distance) C4'-P energy: -129.066 bonds (distance) P-C4' energy: -126.522 flat angles C4'-P-C4' energy: -164.720 flat angles P-C4'-P energy: -102.798 tors. eta vs tors. theta energy: -198.290 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: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -2308.073386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.073386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.803537 (E_RNA) where: Base-Base interactions energy: -1593.899 where: short stacking energy: -670.749 Base-Backbone interact. energy: -0.243 local terms energy: -715.661874 where: bonds (distance) C4'-P energy: -136.427 bonds (distance) P-C4' energy: -135.554 flat angles C4'-P-C4' energy: -150.510 flat angles P-C4'-P energy: -100.234 tors. eta vs tors. theta energy: -192.937 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -2177.160855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.160855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2180.070904 (E_RNA) where: Base-Base interactions energy: -1524.244 where: short stacking energy: -631.620 Base-Backbone interact. energy: -1.035 local terms energy: -654.792344 where: bonds (distance) C4'-P energy: -97.020 bonds (distance) P-C4' energy: -128.376 flat angles C4'-P-C4' energy: -157.097 flat angles P-C4'-P energy: -100.115 tors. eta vs tors. theta energy: -172.185 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: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -2111.395899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.395899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.804084 (E_RNA) where: Base-Base interactions energy: -1473.637 where: short stacking energy: -589.620 Base-Backbone interact. energy: -1.191 local terms energy: -641.975956 where: bonds (distance) C4'-P energy: -127.893 bonds (distance) P-C4' energy: -143.148 flat angles C4'-P-C4' energy: -141.578 flat angles P-C4'-P energy: -65.569 tors. eta vs tors. theta energy: -163.789 Dist. restrs. and SS energy: 5.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -2055.208352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.208352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.095950 (E_RNA) where: Base-Base interactions energy: -1450.541 where: short stacking energy: -625.319 Base-Backbone interact. energy: -1.663 local terms energy: -608.891211 where: bonds (distance) C4'-P energy: -109.327 bonds (distance) P-C4' energy: -107.436 flat angles C4'-P-C4' energy: -117.884 flat angles P-C4'-P energy: -100.236 tors. eta vs tors. theta energy: -174.009 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: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1973.522946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.522946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.063676 (E_RNA) where: Base-Base interactions energy: -1396.467 where: short stacking energy: -572.517 Base-Backbone interact. energy: -4.401 local terms energy: -575.195385 where: bonds (distance) C4'-P energy: -121.914 bonds (distance) P-C4' energy: -98.084 flat angles C4'-P-C4' energy: -132.530 flat angles P-C4'-P energy: -68.240 tors. eta vs tors. theta energy: -154.428 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1903.848257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.848257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.142317 (E_RNA) where: Base-Base interactions energy: -1347.960 where: short stacking energy: -544.479 Base-Backbone interact. energy: -3.001 local terms energy: -557.182001 where: bonds (distance) C4'-P energy: -106.051 bonds (distance) P-C4' energy: -91.654 flat angles C4'-P-C4' energy: -129.144 flat angles P-C4'-P energy: -81.676 tors. eta vs tors. theta energy: -148.657 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2708.400339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2708.400339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2710.572109 (E_RNA) where: Base-Base interactions energy: -1876.579 where: short stacking energy: -775.813 Base-Backbone interact. energy: -3.944 local terms energy: -830.048693 where: bonds (distance) C4'-P energy: -144.657 bonds (distance) P-C4' energy: -151.371 flat angles C4'-P-C4' energy: -175.201 flat angles P-C4'-P energy: -122.506 tors. eta vs tors. theta energy: -236.314 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2599.990615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.990615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.263248 (E_RNA) where: Base-Base interactions energy: -1817.479 where: short stacking energy: -735.707 Base-Backbone interact. energy: -2.721 local terms energy: -785.062796 where: bonds (distance) C4'-P energy: -130.491 bonds (distance) P-C4' energy: -154.373 flat angles C4'-P-C4' energy: -168.124 flat angles P-C4'-P energy: -112.878 tors. eta vs tors. theta energy: -219.196 Dist. restrs. and SS energy: 5.273 (S_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: 378 Temperature: 1.000000 Total energy: -2478.141565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2478.141565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2480.443182 (E_RNA) where: Base-Base interactions energy: -1718.237 where: short stacking energy: -716.096 Base-Backbone interact. energy: -3.141 local terms energy: -759.064938 where: bonds (distance) C4'-P energy: -152.668 bonds (distance) P-C4' energy: -140.881 flat angles C4'-P-C4' energy: -160.392 flat angles P-C4'-P energy: -96.399 tors. eta vs tors. theta energy: -208.725 Dist. restrs. and SS energy: 2.302 (S_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: 378 Temperature: 1.050000 Total energy: -2441.531800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.531800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.618848 (E_RNA) where: Base-Base interactions energy: -1692.996 where: short stacking energy: -713.985 Base-Backbone interact. energy: -5.401 local terms energy: -745.222315 where: bonds (distance) C4'-P energy: -141.899 bonds (distance) P-C4' energy: -129.853 flat angles C4'-P-C4' energy: -165.037 flat angles P-C4'-P energy: -111.357 tors. eta vs tors. theta energy: -197.076 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -2304.263309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.263309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.654758 (E_RNA) where: Base-Base interactions energy: -1580.624 where: short stacking energy: -615.833 Base-Backbone interact. energy: -4.751 local terms energy: -721.279995 where: bonds (distance) C4'-P energy: -145.583 bonds (distance) P-C4' energy: -133.221 flat angles C4'-P-C4' energy: -155.311 flat angles P-C4'-P energy: -108.187 tors. eta vs tors. theta energy: -178.979 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: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -2210.354704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.354704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2212.072933 (E_RNA) where: Base-Base interactions energy: -1532.507 where: short stacking energy: -643.173 Base-Backbone interact. energy: -2.009 local terms energy: -677.556849 where: bonds (distance) C4'-P energy: -114.863 bonds (distance) P-C4' energy: -140.709 flat angles C4'-P-C4' energy: -150.506 flat angles P-C4'-P energy: -90.286 tors. eta vs tors. theta energy: -181.193 Dist. restrs. and SS energy: 1.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -2131.197925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.197925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.160153 (E_RNA) where: Base-Base interactions energy: -1490.022 where: short stacking energy: -631.236 Base-Backbone interact. energy: 0.662 local terms energy: -644.800850 where: bonds (distance) C4'-P energy: -117.631 bonds (distance) P-C4' energy: -127.346 flat angles C4'-P-C4' energy: -141.814 flat angles P-C4'-P energy: -89.480 tors. eta vs tors. theta energy: -168.530 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -2031.707285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.707285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.168322 (E_RNA) where: Base-Base interactions energy: -1415.416 where: short stacking energy: -589.827 Base-Backbone interact. energy: -5.131 local terms energy: -614.621844 where: bonds (distance) C4'-P energy: -108.700 bonds (distance) P-C4' energy: -111.716 flat angles C4'-P-C4' energy: -144.695 flat angles P-C4'-P energy: -87.506 tors. eta vs tors. theta energy: -162.006 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1975.263795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.263795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.001050 (E_RNA) where: Base-Base interactions energy: -1375.263 where: short stacking energy: -552.548 Base-Backbone interact. energy: -3.133 local terms energy: -600.604847 where: bonds (distance) C4'-P energy: -112.149 bonds (distance) P-C4' energy: -128.454 flat angles C4'-P-C4' energy: -142.147 flat angles P-C4'-P energy: -74.430 tors. eta vs tors. theta energy: -143.425 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: 10, replica: 3 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1877.517447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.517447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.177315 (E_RNA) where: Base-Base interactions energy: -1313.213 where: short stacking energy: -537.469 Base-Backbone interact. energy: -0.719 local terms energy: -566.244764 where: bonds (distance) C4'-P energy: -112.623 bonds (distance) P-C4' energy: -129.927 flat angles C4'-P-C4' energy: -119.734 flat angles P-C4'-P energy: -82.500 tors. eta vs tors. theta energy: -121.460 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2721.605876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2721.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.707033 (E_RNA) where: Base-Base interactions energy: -1895.798 where: short stacking energy: -807.641 Base-Backbone interact. energy: -1.529 local terms energy: -825.380203 where: bonds (distance) C4'-P energy: -149.047 bonds (distance) P-C4' energy: -153.089 flat angles C4'-P-C4' energy: -171.487 flat angles P-C4'-P energy: -115.785 tors. eta vs tors. theta energy: -235.972 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2616.516964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.516964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.821882 (E_RNA) where: Base-Base interactions energy: -1827.839 where: short stacking energy: -744.105 Base-Backbone interact. energy: -7.195 local terms energy: -784.788262 where: bonds (distance) C4'-P energy: -140.825 bonds (distance) P-C4' energy: -146.534 flat angles C4'-P-C4' energy: -174.283 flat angles P-C4'-P energy: -118.351 tors. eta vs tors. theta energy: -204.795 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: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2510.986031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.986031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2513.190343 (E_RNA) where: Base-Base interactions energy: -1758.778 where: short stacking energy: -753.138 Base-Backbone interact. energy: -4.460 local terms energy: -749.952115 where: bonds (distance) C4'-P energy: -125.946 bonds (distance) P-C4' energy: -129.760 flat angles C4'-P-C4' energy: -163.886 flat angles P-C4'-P energy: -106.147 tors. eta vs tors. theta energy: -224.213 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -2457.876284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.876284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.101985 (E_RNA) where: Base-Base interactions energy: -1696.552 where: short stacking energy: -705.850 Base-Backbone interact. energy: 3.519 local terms energy: -766.068947 where: bonds (distance) C4'-P energy: -148.804 bonds (distance) P-C4' energy: -148.755 flat angles C4'-P-C4' energy: -163.543 flat angles P-C4'-P energy: -97.139 tors. eta vs tors. theta energy: -207.828 Dist. restrs. and SS energy: 1.226 (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: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -2265.355120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.355120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.074072 (E_RNA) where: Base-Base interactions energy: -1581.392 where: short stacking energy: -640.983 Base-Backbone interact. energy: -1.778 local terms energy: -684.903911 where: bonds (distance) C4'-P energy: -133.387 bonds (distance) P-C4' energy: -125.630 flat angles C4'-P-C4' energy: -149.864 flat angles P-C4'-P energy: -105.390 tors. eta vs tors. theta energy: -170.633 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: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -2208.528001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.528001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2213.006838 (E_RNA) where: Base-Base interactions energy: -1562.257 where: short stacking energy: -661.930 Base-Backbone interact. energy: -0.775 local terms energy: -649.974158 where: bonds (distance) C4'-P energy: -110.111 bonds (distance) P-C4' energy: -129.814 flat angles C4'-P-C4' energy: -149.046 flat angles P-C4'-P energy: -78.998 tors. eta vs tors. theta energy: -182.005 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: 7, replica: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -2115.516632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.516632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.891189 (E_RNA) where: Base-Base interactions energy: -1469.437 where: short stacking energy: -604.848 Base-Backbone interact. energy: 0.511 local terms energy: -649.965636 where: bonds (distance) C4'-P energy: -104.034 bonds (distance) P-C4' energy: -124.632 flat angles C4'-P-C4' energy: -152.492 flat angles P-C4'-P energy: -109.910 tors. eta vs tors. theta energy: -158.897 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: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -2020.774527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.774527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.171630 (E_RNA) where: Base-Base interactions energy: -1417.620 where: short stacking energy: -569.116 Base-Backbone interact. energy: -2.032 local terms energy: -602.518854 where: bonds (distance) C4'-P energy: -120.092 bonds (distance) P-C4' energy: -112.761 flat angles C4'-P-C4' energy: -137.432 flat angles P-C4'-P energy: -93.443 tors. eta vs tors. theta energy: -138.790 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1941.219880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.219880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.284067 (E_RNA) where: Base-Base interactions energy: -1362.505 where: short stacking energy: -546.781 Base-Backbone interact. energy: -0.689 local terms energy: -581.090131 where: bonds (distance) C4'-P energy: -114.622 bonds (distance) P-C4' energy: -116.003 flat angles C4'-P-C4' energy: -128.462 flat angles P-C4'-P energy: -75.624 tors. eta vs tors. theta energy: -146.379 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: 10, replica: 3 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1861.484130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.484130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.386103 (E_RNA) where: Base-Base interactions energy: -1305.396 where: short stacking energy: -525.236 Base-Backbone interact. energy: 1.953 local terms energy: -562.942811 where: bonds (distance) C4'-P energy: -121.084 bonds (distance) P-C4' energy: -125.215 flat angles C4'-P-C4' energy: -108.324 flat angles P-C4'-P energy: -77.823 tors. eta vs tors. theta energy: -130.498 Dist. restrs. and SS energy: 4.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2705.770886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.770886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.125385 (E_RNA) where: Base-Base interactions energy: -1866.688 where: short stacking energy: -793.369 Base-Backbone interact. energy: -6.130 local terms energy: -835.306662 where: bonds (distance) C4'-P energy: -149.945 bonds (distance) P-C4' energy: -149.354 flat angles C4'-P-C4' energy: -175.858 flat angles P-C4'-P energy: -115.301 tors. eta vs tors. theta energy: -244.848 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2630.922187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.922187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.725776 (E_RNA) where: Base-Base interactions energy: -1845.486 where: short stacking energy: -771.044 Base-Backbone interact. energy: -4.284 local terms energy: -784.955827 where: bonds (distance) C4'-P energy: -139.345 bonds (distance) P-C4' energy: -145.715 flat angles C4'-P-C4' energy: -172.358 flat angles P-C4'-P energy: -109.085 tors. eta vs tors. theta energy: -218.453 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: 3, replica: 6 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2547.447217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2547.447217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.898910 (E_RNA) where: Base-Base interactions energy: -1748.147 where: short stacking energy: -740.997 Base-Backbone interact. energy: -1.963 local terms energy: -798.789168 where: bonds (distance) C4'-P energy: -132.922 bonds (distance) P-C4' energy: -152.631 flat angles C4'-P-C4' energy: -178.120 flat angles P-C4'-P energy: -111.349 tors. eta vs tors. theta energy: -223.768 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: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -2450.868262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2450.868262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2452.203105 (E_RNA) where: Base-Base interactions energy: -1730.102 where: short stacking energy: -720.897 Base-Backbone interact. energy: -4.589 local terms energy: -717.512695 where: bonds (distance) C4'-P energy: -134.425 bonds (distance) P-C4' energy: -121.137 flat angles C4'-P-C4' energy: -152.175 flat angles P-C4'-P energy: -109.514 tors. eta vs tors. theta energy: -200.261 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -2337.626342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.626342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.852162 (E_RNA) where: Base-Base interactions energy: -1636.902 where: short stacking energy: -653.101 Base-Backbone interact. energy: 3.291 local terms energy: -706.241009 where: bonds (distance) C4'-P energy: -142.061 bonds (distance) P-C4' energy: -144.836 flat angles C4'-P-C4' energy: -147.826 flat angles P-C4'-P energy: -95.821 tors. eta vs tors. theta energy: -175.697 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: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -2230.467564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.467564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2232.078755 (E_RNA) where: Base-Base interactions energy: -1549.851 where: short stacking energy: -645.310 Base-Backbone interact. energy: -2.202 local terms energy: -680.025153 where: bonds (distance) C4'-P energy: -119.784 bonds (distance) P-C4' energy: -144.280 flat angles C4'-P-C4' energy: -153.869 flat angles P-C4'-P energy: -85.706 tors. eta vs tors. theta energy: -176.386 Dist. restrs. and SS energy: 1.611 (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: 10 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -2086.218524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.218524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.290637 (E_RNA) where: Base-Base interactions energy: -1414.946 where: short stacking energy: -601.659 Base-Backbone interact. energy: -4.310 local terms energy: -671.034616 where: bonds (distance) C4'-P energy: -122.168 bonds (distance) P-C4' energy: -135.224 flat angles C4'-P-C4' energy: -139.628 flat angles P-C4'-P energy: -106.771 tors. eta vs tors. theta energy: -167.243 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -2030.877416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.877416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.063099 (E_RNA) where: Base-Base interactions energy: -1409.766 where: short stacking energy: -583.325 Base-Backbone interact. energy: 2.553 local terms energy: -627.850533 where: bonds (distance) C4'-P energy: -124.807 bonds (distance) P-C4' energy: -128.793 flat angles C4'-P-C4' energy: -139.646 flat angles P-C4'-P energy: -93.780 tors. eta vs tors. theta energy: -140.826 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1946.606031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.606031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.442705 (E_RNA) where: Base-Base interactions energy: -1354.948 where: short stacking energy: -574.350 Base-Backbone interact. energy: -0.907 local terms energy: -597.587766 where: bonds (distance) C4'-P energy: -117.114 bonds (distance) P-C4' energy: -124.157 flat angles C4'-P-C4' energy: -129.170 flat angles P-C4'-P energy: -75.213 tors. eta vs tors. theta energy: -151.934 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: 3 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1912.999858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.999858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.256446 (E_RNA) where: Base-Base interactions energy: -1375.717 where: short stacking energy: -574.992 Base-Backbone interact. energy: 0.239 local terms energy: -542.779011 where: bonds (distance) C4'-P energy: -94.302 bonds (distance) P-C4' energy: -103.797 flat angles C4'-P-C4' energy: -117.173 flat angles P-C4'-P energy: -73.109 tors. eta vs tors. theta energy: -154.398 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: 1, replica: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2674.559207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.559207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2677.248366 (E_RNA) where: Base-Base interactions energy: -1848.534 where: short stacking energy: -777.330 Base-Backbone interact. energy: 3.108 local terms energy: -831.821888 where: bonds (distance) C4'-P energy: -147.725 bonds (distance) P-C4' energy: -156.861 flat angles C4'-P-C4' energy: -179.720 flat angles P-C4'-P energy: -117.226 tors. eta vs tors. theta energy: -230.291 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2646.399760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2646.399760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.500991 (E_RNA) where: Base-Base interactions energy: -1858.267 where: short stacking energy: -784.332 Base-Backbone interact. energy: -3.787 local terms energy: -788.447226 where: bonds (distance) C4'-P energy: -145.418 bonds (distance) P-C4' energy: -139.317 flat angles C4'-P-C4' energy: -163.238 flat angles P-C4'-P energy: -107.018 tors. eta vs tors. theta energy: -233.456 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: 381 Temperature: 1.000000 Total energy: -2491.285639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.285639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.844069 (E_RNA) where: Base-Base interactions energy: -1741.187 where: short stacking energy: -748.212 Base-Backbone interact. energy: -3.180 local terms energy: -748.476940 where: bonds (distance) C4'-P energy: -124.378 bonds (distance) P-C4' energy: -132.881 flat angles C4'-P-C4' energy: -169.431 flat angles P-C4'-P energy: -102.187 tors. eta vs tors. theta energy: -219.599 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -2435.059486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.059486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.724468 (E_RNA) where: Base-Base interactions energy: -1732.000 where: short stacking energy: -721.244 Base-Backbone interact. energy: 3.844 local terms energy: -708.568476 where: bonds (distance) C4'-P energy: -123.531 bonds (distance) P-C4' energy: -108.321 flat angles C4'-P-C4' energy: -162.023 flat angles P-C4'-P energy: -122.494 tors. eta vs tors. theta energy: -192.199 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -2328.605693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.605693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.526504 (E_RNA) where: Base-Base interactions energy: -1649.108 where: short stacking energy: -676.880 Base-Backbone interact. energy: -3.138 local terms energy: -678.279874 where: bonds (distance) C4'-P energy: -136.439 bonds (distance) P-C4' energy: -119.956 flat angles C4'-P-C4' energy: -152.176 flat angles P-C4'-P energy: -92.679 tors. eta vs tors. theta energy: -177.031 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -2233.631522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.631522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2236.259076 (E_RNA) where: Base-Base interactions energy: -1557.054 where: short stacking energy: -656.828 Base-Backbone interact. energy: 2.289 local terms energy: -681.494720 where: bonds (distance) C4'-P energy: -147.110 bonds (distance) P-C4' energy: -121.822 flat angles C4'-P-C4' energy: -157.602 flat angles P-C4'-P energy: -80.861 tors. eta vs tors. theta energy: -174.100 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: 7, replica: 10 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -2123.586974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.586974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.050714 (E_RNA) where: Base-Base interactions energy: -1454.362 where: short stacking energy: -620.615 Base-Backbone interact. energy: -2.113 local terms energy: -672.575914 where: bonds (distance) C4'-P energy: -112.688 bonds (distance) P-C4' energy: -129.251 flat angles C4'-P-C4' energy: -151.759 flat angles P-C4'-P energy: -95.519 tors. eta vs tors. theta energy: -183.359 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -2016.853828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.853828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.046816 (E_RNA) where: Base-Base interactions energy: -1401.851 where: short stacking energy: -559.951 Base-Backbone interact. energy: -4.682 local terms energy: -612.513813 where: bonds (distance) C4'-P energy: -122.284 bonds (distance) P-C4' energy: -131.422 flat angles C4'-P-C4' energy: -139.637 flat angles P-C4'-P energy: -76.183 tors. eta vs tors. theta energy: -142.988 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1949.015283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.015283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.932629 (E_RNA) where: Base-Base interactions energy: -1375.954 where: short stacking energy: -567.402 Base-Backbone interact. energy: -0.184 local terms energy: -575.794992 where: bonds (distance) C4'-P energy: -113.255 bonds (distance) P-C4' energy: -128.609 flat angles C4'-P-C4' energy: -118.079 flat angles P-C4'-P energy: -70.298 tors. eta vs tors. theta energy: -145.554 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: 10, replica: 3 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1933.720183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.720183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.608277 (E_RNA) where: Base-Base interactions energy: -1344.938 where: short stacking energy: -531.901 Base-Backbone interact. energy: 1.695 local terms energy: -594.365586 where: bonds (distance) C4'-P energy: -123.031 bonds (distance) P-C4' energy: -89.327 flat angles C4'-P-C4' energy: -148.211 flat angles P-C4'-P energy: -83.692 tors. eta vs tors. theta energy: -150.104 Dist. restrs. and SS energy: 3.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2711.705022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2711.705022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2713.730646 (E_RNA) where: Base-Base interactions energy: -1890.276 where: short stacking energy: -792.046 Base-Backbone interact. energy: -0.906 local terms energy: -822.547794 where: bonds (distance) C4'-P energy: -139.743 bonds (distance) P-C4' energy: -158.037 flat angles C4'-P-C4' energy: -162.101 flat angles P-C4'-P energy: -121.960 tors. eta vs tors. theta energy: -240.706 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2634.746727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.746727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.574632 (E_RNA) where: Base-Base interactions energy: -1849.722 where: short stacking energy: -769.502 Base-Backbone interact. energy: -6.325 local terms energy: -783.527475 where: bonds (distance) C4'-P energy: -142.271 bonds (distance) P-C4' energy: -143.922 flat angles C4'-P-C4' energy: -172.564 flat angles P-C4'-P energy: -104.785 tors. eta vs tors. theta energy: -219.985 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2491.239465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2491.239465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.751969 (E_RNA) where: Base-Base interactions energy: -1747.083 where: short stacking energy: -761.080 Base-Backbone interact. energy: -0.429 local terms energy: -746.239652 where: bonds (distance) C4'-P energy: -123.488 bonds (distance) P-C4' energy: -137.277 flat angles C4'-P-C4' energy: -166.487 flat angles P-C4'-P energy: -110.664 tors. eta vs tors. theta energy: -208.324 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: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -2413.425868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.425868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2415.144935 (E_RNA) where: Base-Base interactions energy: -1674.579 where: short stacking energy: -698.812 Base-Backbone interact. energy: -2.171 local terms energy: -738.394982 where: bonds (distance) C4'-P energy: -123.979 bonds (distance) P-C4' energy: -140.486 flat angles C4'-P-C4' energy: -157.536 flat angles P-C4'-P energy: -125.001 tors. eta vs tors. theta energy: -191.392 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -2258.338051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2258.338051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2260.134343 (E_RNA) where: Base-Base interactions energy: -1572.633 where: short stacking energy: -683.535 Base-Backbone interact. energy: -0.572 local terms energy: -686.929522 where: bonds (distance) C4'-P energy: -132.743 bonds (distance) P-C4' energy: -128.845 flat angles C4'-P-C4' energy: -144.403 flat angles P-C4'-P energy: -97.349 tors. eta vs tors. theta energy: -183.589 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -2233.562398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2233.562398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2235.371148 (E_RNA) where: Base-Base interactions energy: -1559.392 where: short stacking energy: -658.400 Base-Backbone interact. energy: 1.334 local terms energy: -677.313028 where: bonds (distance) C4'-P energy: -133.983 bonds (distance) P-C4' energy: -118.924 flat angles C4'-P-C4' energy: -159.467 flat angles P-C4'-P energy: -92.260 tors. eta vs tors. theta energy: -172.680 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -2129.603506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.603506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.299700 (E_RNA) where: Base-Base interactions energy: -1487.449 where: short stacking energy: -621.714 Base-Backbone interact. energy: 0.620 local terms energy: -645.471047 where: bonds (distance) C4'-P energy: -108.770 bonds (distance) P-C4' energy: -108.461 flat angles C4'-P-C4' energy: -154.884 flat angles P-C4'-P energy: -92.174 tors. eta vs tors. theta energy: -181.183 Dist. restrs. and SS energy: 2.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -2072.437524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.437524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.962298 (E_RNA) where: Base-Base interactions energy: -1433.183 where: short stacking energy: -574.553 Base-Backbone interact. energy: -2.042 local terms energy: -639.737149 where: bonds (distance) C4'-P energy: -133.587 bonds (distance) P-C4' energy: -131.817 flat angles C4'-P-C4' energy: -142.820 flat angles P-C4'-P energy: -80.251 tors. eta vs tors. theta energy: -151.263 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: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1985.264197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.264197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.296715 (E_RNA) where: Base-Base interactions energy: -1371.467 where: short stacking energy: -554.176 Base-Backbone interact. energy: 4.077 local terms energy: -621.907183 where: bonds (distance) C4'-P energy: -125.091 bonds (distance) P-C4' energy: -124.923 flat angles C4'-P-C4' energy: -138.364 flat angles P-C4'-P energy: -94.149 tors. eta vs tors. theta energy: -139.381 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: 10, replica: 3 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1956.333076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.333076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.324821 (E_RNA) where: Base-Base interactions energy: -1358.445 where: short stacking energy: -580.089 Base-Backbone interact. energy: 1.468 local terms energy: -602.347699 where: bonds (distance) C4'-P energy: -112.446 bonds (distance) P-C4' energy: -109.655 flat angles C4'-P-C4' energy: -141.926 flat angles P-C4'-P energy: -78.558 tors. eta vs tors. theta energy: -159.762 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2693.609588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2693.609588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2695.506111 (E_RNA) where: Base-Base interactions energy: -1877.614 where: short stacking energy: -765.904 Base-Backbone interact. energy: -5.858 local terms energy: -812.034207 where: bonds (distance) C4'-P energy: -139.762 bonds (distance) P-C4' energy: -144.490 flat angles C4'-P-C4' energy: -176.309 flat angles P-C4'-P energy: -121.589 tors. eta vs tors. theta energy: -229.883 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2615.637290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.637290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.102988 (E_RNA) where: Base-Base interactions energy: -1844.011 where: short stacking energy: -769.381 Base-Backbone interact. energy: -3.861 local terms energy: -771.231450 where: bonds (distance) C4'-P energy: -146.097 bonds (distance) P-C4' energy: -140.012 flat angles C4'-P-C4' energy: -149.860 flat angles P-C4'-P energy: -112.118 tors. eta vs tors. theta energy: -223.145 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2500.398784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2500.398784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2502.412279 (E_RNA) where: Base-Base interactions energy: -1747.699 where: short stacking energy: -725.123 Base-Backbone interact. energy: -2.399 local terms energy: -752.314641 where: bonds (distance) C4'-P energy: -129.308 bonds (distance) P-C4' energy: -151.486 flat angles C4'-P-C4' energy: -161.515 flat angles P-C4'-P energy: -106.499 tors. eta vs tors. theta energy: -203.508 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: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -2424.832738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.832738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.643406 (E_RNA) where: Base-Base interactions energy: -1684.289 where: short stacking energy: -706.052 Base-Backbone interact. energy: -2.660 local terms energy: -740.694191 where: bonds (distance) C4'-P energy: -131.494 bonds (distance) P-C4' energy: -142.224 flat angles C4'-P-C4' energy: -147.045 flat angles P-C4'-P energy: -106.636 tors. eta vs tors. theta energy: -213.295 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -2244.625524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.625524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.996654 (E_RNA) where: Base-Base interactions energy: -1527.607 where: short stacking energy: -623.335 Base-Backbone interact. energy: 0.152 local terms energy: -720.541389 where: bonds (distance) C4'-P energy: -127.923 bonds (distance) P-C4' energy: -148.198 flat angles C4'-P-C4' energy: -154.789 flat angles P-C4'-P energy: -105.290 tors. eta vs tors. theta energy: -184.341 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -2205.902558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2205.902558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.212499 (E_RNA) where: Base-Base interactions energy: -1530.588 where: short stacking energy: -654.536 Base-Backbone interact. energy: -4.215 local terms energy: -673.408933 where: bonds (distance) C4'-P energy: -122.297 bonds (distance) P-C4' energy: -124.704 flat angles C4'-P-C4' energy: -145.858 flat angles P-C4'-P energy: -98.209 tors. eta vs tors. theta energy: -182.340 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -2089.241988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.241988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.419067 (E_RNA) where: Base-Base interactions energy: -1452.461 where: short stacking energy: -617.166 Base-Backbone interact. energy: 3.753 local terms energy: -643.711589 where: bonds (distance) C4'-P energy: -124.903 bonds (distance) P-C4' energy: -130.438 flat angles C4'-P-C4' energy: -145.321 flat angles P-C4'-P energy: -68.441 tors. eta vs tors. theta energy: -174.608 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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -2037.162854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.162854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.899765 (E_RNA) where: Base-Base interactions energy: -1390.578 where: short stacking energy: -569.882 Base-Backbone interact. energy: -2.998 local terms energy: -646.324251 where: bonds (distance) C4'-P energy: -123.524 bonds (distance) P-C4' energy: -137.631 flat angles C4'-P-C4' energy: -138.638 flat angles P-C4'-P energy: -94.309 tors. eta vs tors. theta energy: -152.222 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: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1963.024157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.024157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.220195 (E_RNA) where: Base-Base interactions energy: -1385.061 where: short stacking energy: -561.509 Base-Backbone interact. energy: 6.847 local terms energy: -589.006785 where: bonds (distance) C4'-P energy: -101.462 bonds (distance) P-C4' energy: -116.437 flat angles C4'-P-C4' energy: -134.748 flat angles P-C4'-P energy: -86.768 tors. eta vs tors. theta energy: -149.591 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: 10, replica: 3 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1958.729640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.729640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.824796 (E_RNA) where: Base-Base interactions energy: -1367.225 where: short stacking energy: -528.663 Base-Backbone interact. energy: -2.096 local terms energy: -592.504134 where: bonds (distance) C4'-P energy: -107.054 bonds (distance) P-C4' energy: -125.534 flat angles C4'-P-C4' energy: -136.182 flat angles P-C4'-P energy: -87.378 tors. eta vs tors. theta energy: -136.356 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: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2698.229569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.229569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.940966 (E_RNA) where: Base-Base interactions energy: -1889.815 where: short stacking energy: -761.312 Base-Backbone interact. energy: -7.415 local terms energy: -802.710777 where: bonds (distance) C4'-P energy: -148.445 bonds (distance) P-C4' energy: -145.245 flat angles C4'-P-C4' energy: -175.450 flat angles P-C4'-P energy: -111.016 tors. eta vs tors. theta energy: -222.554 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2615.516363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2615.516363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.208390 (E_RNA) where: Base-Base interactions energy: -1822.331 where: short stacking energy: -763.023 Base-Backbone interact. energy: -2.976 local terms energy: -793.901578 where: bonds (distance) C4'-P energy: -133.670 bonds (distance) P-C4' energy: -151.484 flat angles C4'-P-C4' energy: -170.827 flat angles P-C4'-P energy: -113.373 tors. eta vs tors. theta energy: -224.548 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: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2518.265851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.265851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2520.232711 (E_RNA) where: Base-Base interactions energy: -1748.412 where: short stacking energy: -732.948 Base-Backbone interact. energy: -3.837 local terms energy: -767.983732 where: bonds (distance) C4'-P energy: -148.326 bonds (distance) P-C4' energy: -126.615 flat angles C4'-P-C4' energy: -164.320 flat angles P-C4'-P energy: -106.613 tors. eta vs tors. theta energy: -222.110 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -2411.313373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2411.313373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2412.822962 (E_RNA) where: Base-Base interactions energy: -1716.279 where: short stacking energy: -681.676 Base-Backbone interact. energy: -0.364 local terms energy: -696.180206 where: bonds (distance) C4'-P energy: -126.038 bonds (distance) P-C4' energy: -133.635 flat angles C4'-P-C4' energy: -152.234 flat angles P-C4'-P energy: -97.863 tors. eta vs tors. theta energy: -186.409 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -2265.954953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.954953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.717961 (E_RNA) where: Base-Base interactions energy: -1559.313 where: short stacking energy: -660.610 Base-Backbone interact. energy: -4.730 local terms energy: -704.675268 where: bonds (distance) C4'-P energy: -136.468 bonds (distance) P-C4' energy: -134.018 flat angles C4'-P-C4' energy: -158.969 flat angles P-C4'-P energy: -88.220 tors. eta vs tors. theta energy: -186.999 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: 6, replica: 8 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -2192.224408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.224408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.030395 (E_RNA) where: Base-Base interactions energy: -1499.073 where: short stacking energy: -620.789 Base-Backbone interact. energy: -3.073 local terms energy: -691.884552 where: bonds (distance) C4'-P energy: -138.427 bonds (distance) P-C4' energy: -130.407 flat angles C4'-P-C4' energy: -151.735 flat angles P-C4'-P energy: -94.806 tors. eta vs tors. theta energy: -176.509 Dist. restrs. and SS energy: 1.806 (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: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -2139.720862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.720862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.760077 (E_RNA) where: Base-Base interactions energy: -1482.885 where: short stacking energy: -625.619 Base-Backbone interact. energy: -1.266 local terms energy: -658.608245 where: bonds (distance) C4'-P energy: -133.747 bonds (distance) P-C4' energy: -127.929 flat angles C4'-P-C4' energy: -138.329 flat angles P-C4'-P energy: -99.828 tors. eta vs tors. theta energy: -158.775 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: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -2046.027228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.027228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.968533 (E_RNA) where: Base-Base interactions energy: -1437.111 where: short stacking energy: -606.274 Base-Backbone interact. energy: -3.463 local terms energy: -608.395113 where: bonds (distance) C4'-P energy: -105.421 bonds (distance) P-C4' energy: -120.139 flat angles C4'-P-C4' energy: -141.069 flat angles P-C4'-P energy: -72.251 tors. eta vs tors. theta energy: -169.515 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: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -2023.474745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.474745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.541580 (E_RNA) where: Base-Base interactions energy: -1411.136 where: short stacking energy: -575.636 Base-Backbone interact. energy: 0.599 local terms energy: -618.004740 where: bonds (distance) C4'-P energy: -119.074 bonds (distance) P-C4' energy: -119.459 flat angles C4'-P-C4' energy: -148.889 flat angles P-C4'-P energy: -67.104 tors. eta vs tors. theta energy: -163.479 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1942.016452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.016452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.060493 (E_RNA) where: Base-Base interactions energy: -1357.836 where: short stacking energy: -581.403 Base-Backbone interact. energy: -0.882 local terms energy: -587.342997 where: bonds (distance) C4'-P energy: -97.405 bonds (distance) P-C4' energy: -125.489 flat angles C4'-P-C4' energy: -131.782 flat angles P-C4'-P energy: -83.720 tors. eta vs tors. theta energy: -148.947 Dist. restrs. and SS energy: 4.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2702.072758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.072758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.607933 (E_RNA) where: Base-Base interactions energy: -1867.384 where: short stacking energy: -796.183 Base-Backbone interact. energy: -2.728 local terms energy: -834.495533 where: bonds (distance) C4'-P energy: -148.219 bonds (distance) P-C4' energy: -156.764 flat angles C4'-P-C4' energy: -175.737 flat angles P-C4'-P energy: -120.689 tors. eta vs tors. theta energy: -233.088 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: 2, replica: 1 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2596.417350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2596.417350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2601.217099 (E_RNA) where: Base-Base interactions energy: -1808.728 where: short stacking energy: -762.793 Base-Backbone interact. energy: -3.123 local terms energy: -789.366464 where: bonds (distance) C4'-P energy: -150.678 bonds (distance) P-C4' energy: -142.585 flat angles C4'-P-C4' energy: -171.340 flat angles P-C4'-P energy: -106.043 tors. eta vs tors. theta energy: -218.720 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: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2515.953950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.953950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.530480 (E_RNA) where: Base-Base interactions energy: -1735.759 where: short stacking energy: -722.530 Base-Backbone interact. energy: -6.159 local terms energy: -777.612163 where: bonds (distance) C4'-P energy: -145.899 bonds (distance) P-C4' energy: -141.165 flat angles C4'-P-C4' energy: -165.512 flat angles P-C4'-P energy: -99.958 tors. eta vs tors. theta energy: -225.078 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2409.378855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.378855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.985325 (E_RNA) where: Base-Base interactions energy: -1667.547 where: short stacking energy: -711.751 Base-Backbone interact. energy: -0.919 local terms energy: -743.519621 where: bonds (distance) C4'-P energy: -142.133 bonds (distance) P-C4' energy: -142.553 flat angles C4'-P-C4' energy: -159.114 flat angles P-C4'-P energy: -99.500 tors. eta vs tors. theta energy: -200.219 Dist. restrs. and SS energy: 2.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -2307.464467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.464467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.841586 (E_RNA) where: Base-Base interactions energy: -1618.052 where: short stacking energy: -674.802 Base-Backbone interact. energy: -0.694 local terms energy: -691.096345 where: bonds (distance) C4'-P energy: -125.370 bonds (distance) P-C4' energy: -127.065 flat angles C4'-P-C4' energy: -159.699 flat angles P-C4'-P energy: -83.645 tors. eta vs tors. theta energy: -195.317 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: 6, replica: 8 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -2216.543568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2216.543568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.954360 (E_RNA) where: Base-Base interactions energy: -1532.394 where: short stacking energy: -654.012 Base-Backbone interact. energy: -3.227 local terms energy: -683.333255 where: bonds (distance) C4'-P energy: -113.943 bonds (distance) P-C4' energy: -143.091 flat angles C4'-P-C4' energy: -151.934 flat angles P-C4'-P energy: -96.335 tors. eta vs tors. theta energy: -178.030 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -2130.644412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.644412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.668626 (E_RNA) where: Base-Base interactions energy: -1461.115 where: short stacking energy: -600.812 Base-Backbone interact. energy: -4.613 local terms energy: -668.940078 where: bonds (distance) C4'-P energy: -134.055 bonds (distance) P-C4' energy: -133.407 flat angles C4'-P-C4' energy: -151.113 flat angles P-C4'-P energy: -83.372 tors. eta vs tors. theta energy: -166.994 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: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -2001.635803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.635803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.747617 (E_RNA) where: Base-Base interactions energy: -1421.371 where: short stacking energy: -568.798 Base-Backbone interact. energy: 4.013 local terms energy: -589.389427 where: bonds (distance) C4'-P energy: -133.079 bonds (distance) P-C4' energy: -121.369 flat angles C4'-P-C4' energy: -113.915 flat angles P-C4'-P energy: -82.575 tors. eta vs tors. theta energy: -138.452 Dist. restrs. and SS energy: 5.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1984.669744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.669744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.104130 (E_RNA) where: Base-Base interactions energy: -1400.449 where: short stacking energy: -564.159 Base-Backbone interact. energy: 3.987 local terms energy: -591.641783 where: bonds (distance) C4'-P energy: -108.876 bonds (distance) P-C4' energy: -104.920 flat angles C4'-P-C4' energy: -137.460 flat angles P-C4'-P energy: -84.129 tors. eta vs tors. theta energy: -156.257 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1906.730650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.730650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.016154 (E_RNA) where: Base-Base interactions energy: -1342.335 where: short stacking energy: -554.993 Base-Backbone interact. energy: 1.769 local terms energy: -573.450379 where: bonds (distance) C4'-P energy: -108.921 bonds (distance) P-C4' energy: -110.006 flat angles C4'-P-C4' energy: -127.117 flat angles P-C4'-P energy: -82.094 tors. eta vs tors. theta energy: -145.313 Dist. restrs. and SS energy: 7.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -2697.773576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.773576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.325350 (E_RNA) where: Base-Base interactions energy: -1874.636 where: short stacking energy: -783.653 Base-Backbone interact. energy: -5.772 local terms energy: -818.917253 where: bonds (distance) C4'-P energy: -146.939 bonds (distance) P-C4' energy: -150.506 flat angles C4'-P-C4' energy: -181.149 flat angles P-C4'-P energy: -101.400 tors. eta vs tors. theta energy: -238.923 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2599.006584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.006584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.591010 (E_RNA) where: Base-Base interactions energy: -1829.435 where: short stacking energy: -775.564 Base-Backbone interact. energy: -4.199 local terms energy: -768.956956 where: bonds (distance) C4'-P energy: -125.624 bonds (distance) P-C4' energy: -144.065 flat angles C4'-P-C4' energy: -171.687 flat angles P-C4'-P energy: -116.611 tors. eta vs tors. theta energy: -210.971 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2482.240499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.240499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.149240 (E_RNA) where: Base-Base interactions energy: -1720.001 where: short stacking energy: -711.118 Base-Backbone interact. energy: -3.191 local terms energy: -760.956777 where: bonds (distance) C4'-P energy: -146.743 bonds (distance) P-C4' energy: -133.043 flat angles C4'-P-C4' energy: -161.425 flat angles P-C4'-P energy: -109.019 tors. eta vs tors. theta energy: -210.726 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2439.514477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2439.514477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.689368 (E_RNA) where: Base-Base interactions energy: -1718.747 where: short stacking energy: -720.710 Base-Backbone interact. energy: -2.431 local terms energy: -720.510703 where: bonds (distance) C4'-P energy: -137.904 bonds (distance) P-C4' energy: -135.767 flat angles C4'-P-C4' energy: -153.131 flat angles P-C4'-P energy: -92.226 tors. eta vs tors. theta energy: -201.482 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: 5, replica: 2 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -2319.618733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2319.618733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2321.189165 (E_RNA) where: Base-Base interactions energy: -1589.911 where: short stacking energy: -665.336 Base-Backbone interact. energy: -4.368 local terms energy: -726.909883 where: bonds (distance) C4'-P energy: -135.127 bonds (distance) P-C4' energy: -132.065 flat angles C4'-P-C4' energy: -156.627 flat angles P-C4'-P energy: -113.068 tors. eta vs tors. theta energy: -190.023 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: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -2227.242665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.242665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.718817 (E_RNA) where: Base-Base interactions energy: -1525.955 where: short stacking energy: -634.099 Base-Backbone interact. energy: -1.736 local terms energy: -702.027796 where: bonds (distance) C4'-P energy: -135.749 bonds (distance) P-C4' energy: -142.816 flat angles C4'-P-C4' energy: -154.373 flat angles P-C4'-P energy: -95.339 tors. eta vs tors. theta energy: -173.751 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -2132.757032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.757032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.592158 (E_RNA) where: Base-Base interactions energy: -1473.900 where: short stacking energy: -628.763 Base-Backbone interact. energy: -2.089 local terms energy: -659.603774 where: bonds (distance) C4'-P energy: -135.547 bonds (distance) P-C4' energy: -123.866 flat angles C4'-P-C4' energy: -150.853 flat angles P-C4'-P energy: -84.070 tors. eta vs tors. theta energy: -165.268 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -2028.854208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.854208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.357738 (E_RNA) where: Base-Base interactions energy: -1388.469 where: short stacking energy: -574.859 Base-Backbone interact. energy: -0.800 local terms energy: -642.089174 where: bonds (distance) C4'-P energy: -125.090 bonds (distance) P-C4' energy: -130.211 flat angles C4'-P-C4' energy: -140.090 flat angles P-C4'-P energy: -93.316 tors. eta vs tors. theta energy: -153.382 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1990.625591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.625591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.170686 (E_RNA) where: Base-Base interactions energy: -1414.172 where: short stacking energy: -568.310 Base-Backbone interact. energy: -2.687 local terms energy: -578.311891 where: bonds (distance) C4'-P energy: -99.522 bonds (distance) P-C4' energy: -89.868 flat angles C4'-P-C4' energy: -144.080 flat angles P-C4'-P energy: -79.695 tors. eta vs tors. theta energy: -165.147 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: 10, replica: 3 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1880.666653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.666653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.701915 (E_RNA) where: Base-Base interactions energy: -1340.094 where: short stacking energy: -549.667 Base-Backbone interact. energy: 2.030 local terms energy: -548.638085 where: bonds (distance) C4'-P energy: -104.183 bonds (distance) P-C4' energy: -107.782 flat angles C4'-P-C4' energy: -123.019 flat angles P-C4'-P energy: -69.721 tors. eta vs tors. theta energy: -143.934 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2699.427573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.427573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.592870 (E_RNA) where: Base-Base interactions energy: -1855.105 where: short stacking energy: -784.879 Base-Backbone interact. energy: -4.658 local terms energy: -842.829463 where: bonds (distance) C4'-P energy: -155.940 bonds (distance) P-C4' energy: -167.787 flat angles C4'-P-C4' energy: -169.612 flat angles P-C4'-P energy: -124.799 tors. eta vs tors. theta energy: -224.692 Dist. restrs. and SS energy: 3.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2622.706079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.706079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.476673 (E_RNA) where: Base-Base interactions energy: -1828.836 where: short stacking energy: -762.123 Base-Backbone interact. energy: -5.175 local terms energy: -792.465230 where: bonds (distance) C4'-P energy: -151.230 bonds (distance) P-C4' energy: -146.155 flat angles C4'-P-C4' energy: -171.329 flat angles P-C4'-P energy: -107.700 tors. eta vs tors. theta energy: -216.050 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: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2489.397388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.397388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2492.140093 (E_RNA) where: Base-Base interactions energy: -1720.805 where: short stacking energy: -719.381 Base-Backbone interact. energy: -3.006 local terms energy: -768.329041 where: bonds (distance) C4'-P energy: -138.497 bonds (distance) P-C4' energy: -141.477 flat angles C4'-P-C4' energy: -170.473 flat angles P-C4'-P energy: -105.272 tors. eta vs tors. theta energy: -212.610 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -2417.231351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2417.231351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.385954 (E_RNA) where: Base-Base interactions energy: -1693.817 where: short stacking energy: -699.075 Base-Backbone interact. energy: -1.669 local terms energy: -722.900472 where: bonds (distance) C4'-P energy: -134.860 bonds (distance) P-C4' energy: -129.432 flat angles C4'-P-C4' energy: -169.677 flat angles P-C4'-P energy: -90.903 tors. eta vs tors. theta energy: -198.027 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -2390.407262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.407262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2393.065916 (E_RNA) where: Base-Base interactions energy: -1657.894 where: short stacking energy: -713.137 Base-Backbone interact. energy: -3.515 local terms energy: -731.656692 where: bonds (distance) C4'-P energy: -122.949 bonds (distance) P-C4' energy: -152.557 flat angles C4'-P-C4' energy: -163.231 flat angles P-C4'-P energy: -91.204 tors. eta vs tors. theta energy: -201.716 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: 6, replica: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -2247.085226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.085226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2250.484594 (E_RNA) where: Base-Base interactions energy: -1553.002 where: short stacking energy: -673.902 Base-Backbone interact. energy: -3.489 local terms energy: -693.992680 where: bonds (distance) C4'-P energy: -107.223 bonds (distance) P-C4' energy: -131.549 flat angles C4'-P-C4' energy: -163.168 flat angles P-C4'-P energy: -107.527 tors. eta vs tors. theta energy: -184.526 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -2092.751656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.751656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.029061 (E_RNA) where: Base-Base interactions energy: -1448.073 where: short stacking energy: -589.657 Base-Backbone interact. energy: -1.300 local terms energy: -646.655611 where: bonds (distance) C4'-P energy: -137.440 bonds (distance) P-C4' energy: -133.743 flat angles C4'-P-C4' energy: -140.413 flat angles P-C4'-P energy: -92.382 tors. eta vs tors. theta energy: -142.677 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: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -2007.791084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.791084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.161333 (E_RNA) where: Base-Base interactions energy: -1390.211 where: short stacking energy: -570.278 Base-Backbone interact. energy: -3.304 local terms energy: -617.646692 where: bonds (distance) C4'-P energy: -125.474 bonds (distance) P-C4' energy: -111.383 flat angles C4'-P-C4' energy: -153.777 flat angles P-C4'-P energy: -79.233 tors. eta vs tors. theta energy: -147.779 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: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1956.779594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.779594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.811722 (E_RNA) where: Base-Base interactions energy: -1352.267 where: short stacking energy: -564.474 Base-Backbone interact. energy: 3.502 local terms energy: -611.046958 where: bonds (distance) C4'-P energy: -121.032 bonds (distance) P-C4' energy: -123.096 flat angles C4'-P-C4' energy: -134.788 flat angles P-C4'-P energy: -75.356 tors. eta vs tors. theta energy: -156.776 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: 10, replica: 3 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1879.696334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.696334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.977345 (E_RNA) where: Base-Base interactions energy: -1296.653 where: short stacking energy: -497.859 Base-Backbone interact. energy: -4.571 local terms energy: -582.753664 where: bonds (distance) C4'-P energy: -118.445 bonds (distance) P-C4' energy: -128.542 flat angles C4'-P-C4' energy: -117.719 flat angles P-C4'-P energy: -87.336 tors. eta vs tors. theta energy: -130.711 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2670.608615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.608615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.364820 (E_RNA) where: Base-Base interactions energy: -1869.469 where: short stacking energy: -777.587 Base-Backbone interact. energy: -7.591 local terms energy: -799.304824 where: bonds (distance) C4'-P energy: -137.760 bonds (distance) P-C4' energy: -150.125 flat angles C4'-P-C4' energy: -177.093 flat angles P-C4'-P energy: -114.273 tors. eta vs tors. theta energy: -220.054 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2608.345821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2608.345821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2610.779754 (E_RNA) where: Base-Base interactions energy: -1811.896 where: short stacking energy: -757.909 Base-Backbone interact. energy: -2.274 local terms energy: -796.610079 where: bonds (distance) C4'-P energy: -143.231 bonds (distance) P-C4' energy: -143.516 flat angles C4'-P-C4' energy: -167.780 flat angles P-C4'-P energy: -122.105 tors. eta vs tors. theta energy: -219.978 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: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2523.094059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.094059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.910440 (E_RNA) where: Base-Base interactions energy: -1756.329 where: short stacking energy: -749.026 Base-Backbone interact. energy: -3.927 local terms energy: -764.654511 where: bonds (distance) C4'-P energy: -127.769 bonds (distance) P-C4' energy: -145.174 flat angles C4'-P-C4' energy: -169.794 flat angles P-C4'-P energy: -109.714 tors. eta vs tors. theta energy: -212.203 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -2422.090053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.090053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2424.248186 (E_RNA) where: Base-Base interactions energy: -1693.724 where: short stacking energy: -731.011 Base-Backbone interact. energy: -1.315 local terms energy: -729.209782 where: bonds (distance) C4'-P energy: -136.106 bonds (distance) P-C4' energy: -123.152 flat angles C4'-P-C4' energy: -147.283 flat angles P-C4'-P energy: -101.370 tors. eta vs tors. theta energy: -221.299 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: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -2322.314602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.314602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2324.858811 (E_RNA) where: Base-Base interactions energy: -1624.851 where: short stacking energy: -676.817 Base-Backbone interact. energy: -1.644 local terms energy: -698.363047 where: bonds (distance) C4'-P energy: -136.184 bonds (distance) P-C4' energy: -135.445 flat angles C4'-P-C4' energy: -128.544 flat angles P-C4'-P energy: -109.616 tors. eta vs tors. theta energy: -188.575 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: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -2226.955146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.955146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.645921 (E_RNA) where: Base-Base interactions energy: -1540.625 where: short stacking energy: -655.093 Base-Backbone interact. energy: -2.092 local terms energy: -686.928973 where: bonds (distance) C4'-P energy: -122.423 bonds (distance) P-C4' energy: -132.943 flat angles C4'-P-C4' energy: -161.768 flat angles P-C4'-P energy: -86.804 tors. eta vs tors. theta energy: -182.991 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -2104.840695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.840695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.901474 (E_RNA) where: Base-Base interactions energy: -1443.103 where: short stacking energy: -591.875 Base-Backbone interact. energy: -4.039 local terms energy: -661.759381 where: bonds (distance) C4'-P energy: -128.085 bonds (distance) P-C4' energy: -151.626 flat angles C4'-P-C4' energy: -146.488 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -155.566 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1981.861261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.861261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.183260 (E_RNA) where: Base-Base interactions energy: -1362.681 where: short stacking energy: -558.936 Base-Backbone interact. energy: 0.549 local terms energy: -623.050987 where: bonds (distance) C4'-P energy: -99.179 bonds (distance) P-C4' energy: -123.563 flat angles C4'-P-C4' energy: -162.739 flat angles P-C4'-P energy: -88.613 tors. eta vs tors. theta energy: -148.957 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: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1919.108296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.108296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.595366 (E_RNA) where: Base-Base interactions energy: -1323.071 where: short stacking energy: -542.966 Base-Backbone interact. energy: -4.421 local terms energy: -603.103478 where: bonds (distance) C4'-P energy: -108.122 bonds (distance) P-C4' energy: -140.935 flat angles C4'-P-C4' energy: -128.829 flat angles P-C4'-P energy: -77.895 tors. eta vs tors. theta energy: -147.324 Dist. restrs. and SS energy: 11.487 (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: 3 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1891.974781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.974781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.640421 (E_RNA) where: Base-Base interactions energy: -1350.496 where: short stacking energy: -527.835 Base-Backbone interact. energy: 1.720 local terms energy: -550.864426 where: bonds (distance) C4'-P energy: -106.867 bonds (distance) P-C4' energy: -126.909 flat angles C4'-P-C4' energy: -111.804 flat angles P-C4'-P energy: -78.266 tors. eta vs tors. theta energy: -127.018 Dist. restrs. and SS energy: 7.666 (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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2677.604150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2677.604150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.965428 (E_RNA) where: Base-Base interactions energy: -1864.878 where: short stacking energy: -781.241 Base-Backbone interact. energy: -0.827 local terms energy: -818.261119 where: bonds (distance) C4'-P energy: -155.567 bonds (distance) P-C4' energy: -134.439 flat angles C4'-P-C4' energy: -178.352 flat angles P-C4'-P energy: -128.514 tors. eta vs tors. theta energy: -221.389 Dist. restrs. and SS energy: 6.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2595.764753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2595.764753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2602.507016 (E_RNA) where: Base-Base interactions energy: -1783.863 where: short stacking energy: -755.178 Base-Backbone interact. energy: -3.245 local terms energy: -815.398540 where: bonds (distance) C4'-P energy: -145.818 bonds (distance) P-C4' energy: -151.264 flat angles C4'-P-C4' energy: -182.142 flat angles P-C4'-P energy: -110.105 tors. eta vs tors. theta energy: -226.069 Dist. restrs. and SS energy: 6.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2523.729266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.729266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2525.279976 (E_RNA) where: Base-Base interactions energy: -1750.683 where: short stacking energy: -749.776 Base-Backbone interact. energy: -4.608 local terms energy: -769.989319 where: bonds (distance) C4'-P energy: -126.268 bonds (distance) P-C4' energy: -148.362 flat angles C4'-P-C4' energy: -157.733 flat angles P-C4'-P energy: -111.599 tors. eta vs tors. theta energy: -226.027 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -2415.093489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.093489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2417.021984 (E_RNA) where: Base-Base interactions energy: -1683.727 where: short stacking energy: -689.280 Base-Backbone interact. energy: -2.394 local terms energy: -730.900407 where: bonds (distance) C4'-P energy: -131.872 bonds (distance) P-C4' energy: -144.723 flat angles C4'-P-C4' energy: -160.006 flat angles P-C4'-P energy: -98.672 tors. eta vs tors. theta energy: -195.628 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: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -2283.694574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.694574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2286.192156 (E_RNA) where: Base-Base interactions energy: -1580.841 where: short stacking energy: -667.189 Base-Backbone interact. energy: 0.490 local terms energy: -705.841334 where: bonds (distance) C4'-P energy: -136.082 bonds (distance) P-C4' energy: -131.261 flat angles C4'-P-C4' energy: -152.045 flat angles P-C4'-P energy: -105.064 tors. eta vs tors. theta energy: -181.389 Dist. restrs. and SS energy: 2.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -2208.094397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2208.094397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2211.199226 (E_RNA) where: Base-Base interactions energy: -1518.812 where: short stacking energy: -642.623 Base-Backbone interact. energy: -1.683 local terms energy: -690.704692 where: bonds (distance) C4'-P energy: -134.324 bonds (distance) P-C4' energy: -137.407 flat angles C4'-P-C4' energy: -154.354 flat angles P-C4'-P energy: -107.389 tors. eta vs tors. theta energy: -157.230 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: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -2149.354080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.354080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2152.284603 (E_RNA) where: Base-Base interactions energy: -1503.696 where: short stacking energy: -633.688 Base-Backbone interact. energy: 2.334 local terms energy: -650.922520 where: bonds (distance) C4'-P energy: -109.433 bonds (distance) P-C4' energy: -123.062 flat angles C4'-P-C4' energy: -151.498 flat angles P-C4'-P energy: -94.908 tors. eta vs tors. theta energy: -172.022 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: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1981.984833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.984833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.319495 (E_RNA) where: Base-Base interactions energy: -1403.905 where: short stacking energy: -574.459 Base-Backbone interact. energy: -0.492 local terms energy: -579.922164 where: bonds (distance) C4'-P energy: -106.545 bonds (distance) P-C4' energy: -122.594 flat angles C4'-P-C4' energy: -126.058 flat angles P-C4'-P energy: -78.014 tors. eta vs tors. theta energy: -146.710 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1948.188909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.188909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.433003 (E_RNA) where: Base-Base interactions energy: -1379.720 where: short stacking energy: -557.296 Base-Backbone interact. energy: 1.614 local terms energy: -573.327042 where: bonds (distance) C4'-P energy: -109.462 bonds (distance) P-C4' energy: -99.828 flat angles C4'-P-C4' energy: -149.040 flat angles P-C4'-P energy: -70.940 tors. eta vs tors. theta energy: -144.058 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: 10, replica: 3 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1936.085885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.085885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.656560 (E_RNA) where: Base-Base interactions energy: -1362.164 where: short stacking energy: -543.729 Base-Backbone interact. energy: 0.914 local terms energy: -578.406694 where: bonds (distance) C4'-P energy: -109.588 bonds (distance) P-C4' energy: -109.896 flat angles C4'-P-C4' energy: -142.818 flat angles P-C4'-P energy: -82.267 tors. eta vs tors. theta energy: -133.838 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: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2682.157035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.157035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.705851 (E_RNA) where: Base-Base interactions energy: -1866.822 where: short stacking energy: -771.576 Base-Backbone interact. energy: -3.484 local terms energy: -819.399913 where: bonds (distance) C4'-P energy: -153.196 bonds (distance) P-C4' energy: -151.300 flat angles C4'-P-C4' energy: -169.965 flat angles P-C4'-P energy: -111.576 tors. eta vs tors. theta energy: -233.363 Dist. restrs. and SS energy: 7.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2638.035548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.035548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2643.219825 (E_RNA) where: Base-Base interactions energy: -1825.520 where: short stacking energy: -767.332 Base-Backbone interact. energy: -2.085 local terms energy: -815.614780 where: bonds (distance) C4'-P energy: -143.056 bonds (distance) P-C4' energy: -146.105 flat angles C4'-P-C4' energy: -177.972 flat angles P-C4'-P energy: -122.026 tors. eta vs tors. theta energy: -226.456 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2468.243222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.243222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2470.107149 (E_RNA) where: Base-Base interactions energy: -1695.059 where: short stacking energy: -729.172 Base-Backbone interact. energy: -2.271 local terms energy: -772.776328 where: bonds (distance) C4'-P energy: -142.469 bonds (distance) P-C4' energy: -147.139 flat angles C4'-P-C4' energy: -169.674 flat angles P-C4'-P energy: -113.116 tors. eta vs tors. theta energy: -200.378 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2442.053194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.053194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.101109 (E_RNA) where: Base-Base interactions energy: -1708.507 where: short stacking energy: -737.705 Base-Backbone interact. energy: 2.222 local terms energy: -737.816912 where: bonds (distance) C4'-P energy: -143.413 bonds (distance) P-C4' energy: -136.233 flat angles C4'-P-C4' energy: -156.375 flat angles P-C4'-P energy: -104.748 tors. eta vs tors. theta energy: -197.048 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -2301.223030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.223030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.081330 (E_RNA) where: Base-Base interactions energy: -1581.295 where: short stacking energy: -654.579 Base-Backbone interact. energy: -1.888 local terms energy: -719.898017 where: bonds (distance) C4'-P energy: -132.907 bonds (distance) P-C4' energy: -135.198 flat angles C4'-P-C4' energy: -157.129 flat angles P-C4'-P energy: -105.750 tors. eta vs tors. theta energy: -188.913 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -2228.063935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.063935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.807892 (E_RNA) where: Base-Base interactions energy: -1524.536 where: short stacking energy: -634.230 Base-Backbone interact. energy: -2.192 local terms energy: -704.079967 where: bonds (distance) C4'-P energy: -136.367 bonds (distance) P-C4' energy: -137.776 flat angles C4'-P-C4' energy: -170.545 flat angles P-C4'-P energy: -87.664 tors. eta vs tors. theta energy: -171.728 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: 7, replica: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -2121.249190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.249190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.268234 (E_RNA) where: Base-Base interactions energy: -1468.082 where: short stacking energy: -609.351 Base-Backbone interact. energy: -3.889 local terms energy: -653.297137 where: bonds (distance) C4'-P energy: -122.712 bonds (distance) P-C4' energy: -120.289 flat angles C4'-P-C4' energy: -155.650 flat angles P-C4'-P energy: -97.037 tors. eta vs tors. theta energy: -157.610 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1954.057081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.057081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.166274 (E_RNA) where: Base-Base interactions energy: -1369.766 where: short stacking energy: -552.695 Base-Backbone interact. energy: 3.245 local terms energy: -590.644964 where: bonds (distance) C4'-P energy: -121.603 bonds (distance) P-C4' energy: -130.390 flat angles C4'-P-C4' energy: -128.993 flat angles P-C4'-P energy: -60.877 tors. eta vs tors. theta energy: -148.781 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1955.657668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.657668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.068230 (E_RNA) where: Base-Base interactions energy: -1360.756 where: short stacking energy: -550.378 Base-Backbone interact. energy: 0.729 local terms energy: -598.041376 where: bonds (distance) C4'-P energy: -117.085 bonds (distance) P-C4' energy: -124.502 flat angles C4'-P-C4' energy: -125.587 flat angles P-C4'-P energy: -88.443 tors. eta vs tors. theta energy: -142.424 Dist. restrs. and SS energy: 2.411 (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: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1831.826910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.826910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.438131 (E_RNA) where: Base-Base interactions energy: -1305.102 where: short stacking energy: -518.210 Base-Backbone interact. energy: -3.032 local terms energy: -532.304613 where: bonds (distance) C4'-P energy: -86.936 bonds (distance) P-C4' energy: -95.095 flat angles C4'-P-C4' energy: -139.947 flat angles P-C4'-P energy: -68.207 tors. eta vs tors. theta energy: -142.121 Dist. restrs. and SS energy: 8.611 (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: 391 Temperature: 0.900000 Total energy: -2673.994444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.994444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.583866 (E_RNA) where: Base-Base interactions energy: -1853.912 where: short stacking energy: -788.212 Base-Backbone interact. energy: -4.683 local terms energy: -822.989068 where: bonds (distance) C4'-P energy: -151.174 bonds (distance) P-C4' energy: -143.218 flat angles C4'-P-C4' energy: -179.002 flat angles P-C4'-P energy: -115.302 tors. eta vs tors. theta energy: -234.293 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: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2609.336810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2609.336810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2614.724304 (E_RNA) where: Base-Base interactions energy: -1836.784 where: short stacking energy: -768.936 Base-Backbone interact. energy: 0.779 local terms energy: -778.719159 where: bonds (distance) C4'-P energy: -137.462 bonds (distance) P-C4' energy: -145.696 flat angles C4'-P-C4' energy: -167.709 flat angles P-C4'-P energy: -110.853 tors. eta vs tors. theta energy: -217.000 Dist. restrs. and SS energy: 5.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2509.849971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2509.849971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2511.442118 (E_RNA) where: Base-Base interactions energy: -1759.738 where: short stacking energy: -747.018 Base-Backbone interact. energy: -1.212 local terms energy: -750.491872 where: bonds (distance) C4'-P energy: -127.048 bonds (distance) P-C4' energy: -134.092 flat angles C4'-P-C4' energy: -163.012 flat angles P-C4'-P energy: -112.559 tors. eta vs tors. theta energy: -213.780 Dist. restrs. and SS energy: 1.592 (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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -2421.160904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2421.160904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.446138 (E_RNA) where: Base-Base interactions energy: -1684.306 where: short stacking energy: -711.303 Base-Backbone interact. energy: -3.819 local terms energy: -735.321539 where: bonds (distance) C4'-P energy: -128.854 bonds (distance) P-C4' energy: -127.383 flat angles C4'-P-C4' energy: -164.882 flat angles P-C4'-P energy: -105.552 tors. eta vs tors. theta energy: -208.651 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -2281.479822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.479822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2284.289845 (E_RNA) where: Base-Base interactions energy: -1572.679 where: short stacking energy: -660.691 Base-Backbone interact. energy: -0.245 local terms energy: -711.365367 where: bonds (distance) C4'-P energy: -130.796 bonds (distance) P-C4' energy: -131.295 flat angles C4'-P-C4' energy: -164.542 flat angles P-C4'-P energy: -88.951 tors. eta vs tors. theta energy: -195.782 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: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -2307.690654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.690654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.058526 (E_RNA) where: Base-Base interactions energy: -1581.106 where: short stacking energy: -653.758 Base-Backbone interact. energy: -2.669 local terms energy: -725.283952 where: bonds (distance) C4'-P energy: -121.945 bonds (distance) P-C4' energy: -143.158 flat angles C4'-P-C4' energy: -159.082 flat angles P-C4'-P energy: -102.986 tors. eta vs tors. theta energy: -198.113 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -2125.384969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.384969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.387992 (E_RNA) where: Base-Base interactions energy: -1442.159 where: short stacking energy: -627.371 Base-Backbone interact. energy: -0.638 local terms energy: -685.590897 where: bonds (distance) C4'-P energy: -145.477 bonds (distance) P-C4' energy: -134.412 flat angles C4'-P-C4' energy: -151.283 flat angles P-C4'-P energy: -97.712 tors. eta vs tors. theta energy: -156.707 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: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -2001.372203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.372203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.762725 (E_RNA) where: Base-Base interactions energy: -1405.496 where: short stacking energy: -578.920 Base-Backbone interact. energy: -3.523 local terms energy: -593.743699 where: bonds (distance) C4'-P energy: -101.643 bonds (distance) P-C4' energy: -109.470 flat angles C4'-P-C4' energy: -133.207 flat angles P-C4'-P energy: -101.999 tors. eta vs tors. theta energy: -147.425 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1977.297912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.297912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.824259 (E_RNA) where: Base-Base interactions energy: -1426.685 where: short stacking energy: -572.518 Base-Backbone interact. energy: 0.479 local terms energy: -553.618691 where: bonds (distance) C4'-P energy: -101.203 bonds (distance) P-C4' energy: -99.937 flat angles C4'-P-C4' energy: -127.386 flat angles P-C4'-P energy: -68.314 tors. eta vs tors. theta energy: -156.779 Dist. restrs. and SS energy: 2.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1884.387080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.387080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.553448 (E_RNA) where: Base-Base interactions energy: -1316.081 where: short stacking energy: -512.076 Base-Backbone interact. energy: 0.120 local terms energy: -574.593194 where: bonds (distance) C4'-P energy: -122.678 bonds (distance) P-C4' energy: -123.057 flat angles C4'-P-C4' energy: -120.101 flat angles P-C4'-P energy: -92.256 tors. eta vs tors. theta energy: -116.501 Dist. restrs. and SS energy: 6.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2692.024902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.024902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2697.746079 (E_RNA) where: Base-Base interactions energy: -1883.510 where: short stacking energy: -787.632 Base-Backbone interact. energy: -0.468 local terms energy: -813.767931 where: bonds (distance) C4'-P energy: -152.642 bonds (distance) P-C4' energy: -144.253 flat angles C4'-P-C4' energy: -179.978 flat angles P-C4'-P energy: -115.713 tors. eta vs tors. theta energy: -221.183 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: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2634.915275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.915275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.281512 (E_RNA) where: Base-Base interactions energy: -1839.732 where: short stacking energy: -759.305 Base-Backbone interact. energy: -3.207 local terms energy: -797.343177 where: bonds (distance) C4'-P energy: -145.277 bonds (distance) P-C4' energy: -144.625 flat angles C4'-P-C4' energy: -161.599 flat angles P-C4'-P energy: -119.524 tors. eta vs tors. theta energy: -226.319 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: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2505.225602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.225602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2506.758829 (E_RNA) where: Base-Base interactions energy: -1738.105 where: short stacking energy: -740.607 Base-Backbone interact. energy: -3.076 local terms energy: -765.578744 where: bonds (distance) C4'-P energy: -140.207 bonds (distance) P-C4' energy: -147.773 flat angles C4'-P-C4' energy: -155.388 flat angles P-C4'-P energy: -109.494 tors. eta vs tors. theta energy: -212.717 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2438.810342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2438.810342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.277946 (E_RNA) where: Base-Base interactions energy: -1727.887 where: short stacking energy: -716.954 Base-Backbone interact. energy: -4.303 local terms energy: -708.087529 where: bonds (distance) C4'-P energy: -126.263 bonds (distance) P-C4' energy: -111.502 flat angles C4'-P-C4' energy: -155.802 flat angles P-C4'-P energy: -105.768 tors. eta vs tors. theta energy: -208.753 Dist. restrs. and SS energy: 1.468 (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: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -2303.261678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.261678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.488856 (E_RNA) where: Base-Base interactions energy: -1584.881 where: short stacking energy: -639.905 Base-Backbone interact. energy: -4.678 local terms energy: -714.930083 where: bonds (distance) C4'-P energy: -128.776 bonds (distance) P-C4' energy: -140.724 flat angles C4'-P-C4' energy: -150.301 flat angles P-C4'-P energy: -91.701 tors. eta vs tors. theta energy: -203.429 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -2228.936711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.936711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.662865 (E_RNA) where: Base-Base interactions energy: -1547.048 where: short stacking energy: -635.760 Base-Backbone interact. energy: -2.233 local terms energy: -682.381881 where: bonds (distance) C4'-P energy: -131.877 bonds (distance) P-C4' energy: -119.710 flat angles C4'-P-C4' energy: -150.248 flat angles P-C4'-P energy: -113.648 tors. eta vs tors. theta energy: -166.899 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -2110.048715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.048715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.884858 (E_RNA) where: Base-Base interactions energy: -1462.046 where: short stacking energy: -609.842 Base-Backbone interact. energy: 2.207 local terms energy: -653.045986 where: bonds (distance) C4'-P energy: -135.273 bonds (distance) P-C4' energy: -119.363 flat angles C4'-P-C4' energy: -143.429 flat angles P-C4'-P energy: -92.377 tors. eta vs tors. theta energy: -162.604 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: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -2046.267843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.267843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.540176 (E_RNA) where: Base-Base interactions energy: -1408.413 where: short stacking energy: -590.521 Base-Backbone interact. energy: 11.444 local terms energy: -651.571570 where: bonds (distance) C4'-P energy: -117.389 bonds (distance) P-C4' energy: -145.700 flat angles C4'-P-C4' energy: -139.488 flat angles P-C4'-P energy: -95.428 tors. eta vs tors. theta energy: -153.567 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1974.025945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.025945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.975374 (E_RNA) where: Base-Base interactions energy: -1356.160 where: short stacking energy: -537.161 Base-Backbone interact. energy: 3.568 local terms energy: -625.382904 where: bonds (distance) C4'-P energy: -126.702 bonds (distance) P-C4' energy: -131.715 flat angles C4'-P-C4' energy: -134.762 flat angles P-C4'-P energy: -93.708 tors. eta vs tors. theta energy: -138.496 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: 10, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1893.192796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.192796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.100301 (E_RNA) where: Base-Base interactions energy: -1313.111 where: short stacking energy: -534.157 Base-Backbone interact. energy: 4.465 local terms energy: -589.454673 where: bonds (distance) C4'-P energy: -117.967 bonds (distance) P-C4' energy: -108.477 flat angles C4'-P-C4' energy: -133.298 flat angles P-C4'-P energy: -86.088 tors. eta vs tors. theta energy: -143.625 Dist. restrs. and SS energy: 4.908 (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: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2681.718163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.718163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.754721 (E_RNA) where: Base-Base interactions energy: -1886.664 where: short stacking energy: -778.504 Base-Backbone interact. energy: -6.609 local terms energy: -794.482174 where: bonds (distance) C4'-P energy: -145.327 bonds (distance) P-C4' energy: -144.906 flat angles C4'-P-C4' energy: -179.928 flat angles P-C4'-P energy: -104.199 tors. eta vs tors. theta energy: -220.122 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: 2, replica: 4 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2652.772134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.772134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2655.325867 (E_RNA) where: Base-Base interactions energy: -1845.139 where: short stacking energy: -762.120 Base-Backbone interact. energy: -2.754 local terms energy: -807.432570 where: bonds (distance) C4'-P energy: -137.059 bonds (distance) P-C4' energy: -153.309 flat angles C4'-P-C4' energy: -181.577 flat angles P-C4'-P energy: -115.676 tors. eta vs tors. theta energy: -219.811 Dist. restrs. and SS energy: 2.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2487.929822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2487.929822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2489.274003 (E_RNA) where: Base-Base interactions energy: -1733.670 where: short stacking energy: -734.154 Base-Backbone interact. energy: -1.651 local terms energy: -753.952073 where: bonds (distance) C4'-P energy: -146.392 bonds (distance) P-C4' energy: -136.149 flat angles C4'-P-C4' energy: -160.181 flat angles P-C4'-P energy: -103.627 tors. eta vs tors. theta energy: -207.603 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -2349.239405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2349.239405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2350.828577 (E_RNA) where: Base-Base interactions energy: -1623.418 where: short stacking energy: -658.349 Base-Backbone interact. energy: -3.768 local terms energy: -723.642234 where: bonds (distance) C4'-P energy: -132.799 bonds (distance) P-C4' energy: -146.716 flat angles C4'-P-C4' energy: -153.132 flat angles P-C4'-P energy: -101.575 tors. eta vs tors. theta energy: -189.421 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -2304.046173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2304.046173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2306.887142 (E_RNA) where: Base-Base interactions energy: -1613.447 where: short stacking energy: -678.167 Base-Backbone interact. energy: -2.800 local terms energy: -690.639856 where: bonds (distance) C4'-P energy: -131.361 bonds (distance) P-C4' energy: -131.357 flat angles C4'-P-C4' energy: -154.671 flat angles P-C4'-P energy: -91.773 tors. eta vs tors. theta energy: -181.477 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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -2257.846373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2257.846373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2261.120703 (E_RNA) where: Base-Base interactions energy: -1596.705 where: short stacking energy: -644.427 Base-Backbone interact. energy: -0.475 local terms energy: -663.940103 where: bonds (distance) C4'-P energy: -120.237 bonds (distance) P-C4' energy: -127.682 flat angles C4'-P-C4' energy: -140.174 flat angles P-C4'-P energy: -79.963 tors. eta vs tors. theta energy: -195.885 Dist. restrs. and SS energy: 3.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -2129.482928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2129.482928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.874897 (E_RNA) where: Base-Base interactions energy: -1505.346 where: short stacking energy: -618.116 Base-Backbone interact. energy: -4.816 local terms energy: -622.712790 where: bonds (distance) C4'-P energy: -106.441 bonds (distance) P-C4' energy: -125.882 flat angles C4'-P-C4' energy: -133.223 flat angles P-C4'-P energy: -100.254 tors. eta vs tors. theta energy: -156.912 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: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -2077.725602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.725602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.908346 (E_RNA) where: Base-Base interactions energy: -1423.327 where: short stacking energy: -600.630 Base-Backbone interact. energy: -3.213 local terms energy: -655.367791 where: bonds (distance) C4'-P energy: -104.000 bonds (distance) P-C4' energy: -164.456 flat angles C4'-P-C4' energy: -132.006 flat angles P-C4'-P energy: -90.924 tors. eta vs tors. theta energy: -163.982 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1966.152448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.152448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.006525 (E_RNA) where: Base-Base interactions energy: -1381.046 where: short stacking energy: -553.484 Base-Backbone interact. energy: -2.751 local terms energy: -585.209700 where: bonds (distance) C4'-P energy: -101.191 bonds (distance) P-C4' energy: -125.822 flat angles C4'-P-C4' energy: -121.007 flat angles P-C4'-P energy: -97.782 tors. eta vs tors. theta energy: -139.407 Dist. restrs. and SS energy: 2.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1906.026694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.026694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.672188 (E_RNA) where: Base-Base interactions energy: -1315.593 where: short stacking energy: -508.017 Base-Backbone interact. energy: -1.554 local terms energy: -594.525297 where: bonds (distance) C4'-P energy: -112.613 bonds (distance) P-C4' energy: -132.767 flat angles C4'-P-C4' energy: -130.320 flat angles P-C4'-P energy: -79.542 tors. eta vs tors. theta energy: -139.283 Dist. restrs. and SS energy: 5.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2686.190329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.190329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.806284 (E_RNA) where: Base-Base interactions energy: -1860.408 where: short stacking energy: -786.849 Base-Backbone interact. energy: -7.214 local terms energy: -823.183838 where: bonds (distance) C4'-P energy: -152.945 bonds (distance) P-C4' energy: -141.080 flat angles C4'-P-C4' energy: -179.144 flat angles P-C4'-P energy: -112.573 tors. eta vs tors. theta energy: -237.442 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: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2623.581006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.581006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.455698 (E_RNA) where: Base-Base interactions energy: -1842.474 where: short stacking energy: -758.922 Base-Backbone interact. energy: -1.940 local terms energy: -785.041262 where: bonds (distance) C4'-P energy: -158.997 bonds (distance) P-C4' energy: -146.504 flat angles C4'-P-C4' energy: -157.239 flat angles P-C4'-P energy: -101.522 tors. eta vs tors. theta energy: -220.780 Dist. restrs. and SS energy: 5.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2519.902462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2519.902462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.926187 (E_RNA) where: Base-Base interactions energy: -1763.042 where: short stacking energy: -728.869 Base-Backbone interact. energy: 1.032 local terms energy: -759.916749 where: bonds (distance) C4'-P energy: -136.877 bonds (distance) P-C4' energy: -150.656 flat angles C4'-P-C4' energy: -171.044 flat angles P-C4'-P energy: -92.814 tors. eta vs tors. theta energy: -208.526 Dist. restrs. and SS energy: 2.024 (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: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -2398.512144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.512144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.997628 (E_RNA) where: Base-Base interactions energy: -1669.202 where: short stacking energy: -705.186 Base-Backbone interact. energy: -1.957 local terms energy: -728.838535 where: bonds (distance) C4'-P energy: -124.546 bonds (distance) P-C4' energy: -149.040 flat angles C4'-P-C4' energy: -163.651 flat angles P-C4'-P energy: -103.651 tors. eta vs tors. theta energy: -187.951 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -2300.170850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2300.170850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2302.803085 (E_RNA) where: Base-Base interactions energy: -1596.956 where: short stacking energy: -677.586 Base-Backbone interact. energy: -1.010 local terms energy: -704.836790 where: bonds (distance) C4'-P energy: -131.897 bonds (distance) P-C4' energy: -142.524 flat angles C4'-P-C4' energy: -150.147 flat angles P-C4'-P energy: -88.876 tors. eta vs tors. theta energy: -191.393 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: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -2228.900054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.900054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2231.204842 (E_RNA) where: Base-Base interactions energy: -1559.914 where: short stacking energy: -651.817 Base-Backbone interact. energy: 1.378 local terms energy: -672.669078 where: bonds (distance) C4'-P energy: -117.831 bonds (distance) P-C4' energy: -130.588 flat angles C4'-P-C4' energy: -147.028 flat angles P-C4'-P energy: -93.512 tors. eta vs tors. theta energy: -183.710 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -2095.631039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.631039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.121730 (E_RNA) where: Base-Base interactions energy: -1436.245 where: short stacking energy: -602.822 Base-Backbone interact. energy: 2.193 local terms energy: -664.069672 where: bonds (distance) C4'-P energy: -114.657 bonds (distance) P-C4' energy: -138.875 flat angles C4'-P-C4' energy: -156.216 flat angles P-C4'-P energy: -104.593 tors. eta vs tors. theta energy: -149.727 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: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -2034.112650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.112650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.311333 (E_RNA) where: Base-Base interactions energy: -1380.727 where: short stacking energy: -564.143 Base-Backbone interact. energy: -2.809 local terms energy: -654.775438 where: bonds (distance) C4'-P energy: -133.558 bonds (distance) P-C4' energy: -127.199 flat angles C4'-P-C4' energy: -156.229 flat angles P-C4'-P energy: -76.776 tors. eta vs tors. theta energy: -161.013 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: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -1963.634539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.634539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.159056 (E_RNA) where: Base-Base interactions energy: -1395.171 where: short stacking energy: -557.656 Base-Backbone interact. energy: -3.877 local terms energy: -571.110651 where: bonds (distance) C4'-P energy: -119.193 bonds (distance) P-C4' energy: -114.786 flat angles C4'-P-C4' energy: -131.966 flat angles P-C4'-P energy: -62.521 tors. eta vs tors. theta energy: -142.645 Dist. restrs. and SS energy: 6.525 (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: 3 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1891.310125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.310125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.887285 (E_RNA) where: Base-Base interactions energy: -1297.133 where: short stacking energy: -520.935 Base-Backbone interact. energy: -3.362 local terms energy: -596.392925 where: bonds (distance) C4'-P energy: -115.989 bonds (distance) P-C4' energy: -109.374 flat angles C4'-P-C4' energy: -137.959 flat angles P-C4'-P energy: -86.624 tors. eta vs tors. theta energy: -146.447 Dist. restrs. and SS energy: 5.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2663.450647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.450647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.198202 (E_RNA) where: Base-Base interactions energy: -1828.656 where: short stacking energy: -769.416 Base-Backbone interact. energy: -5.297 local terms energy: -832.244736 where: bonds (distance) C4'-P energy: -153.320 bonds (distance) P-C4' energy: -149.371 flat angles C4'-P-C4' energy: -176.054 flat angles P-C4'-P energy: -121.594 tors. eta vs tors. theta energy: -231.906 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: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2624.160664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.160664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.531248 (E_RNA) where: Base-Base interactions energy: -1835.167 where: short stacking energy: -771.329 Base-Backbone interact. energy: -0.558 local terms energy: -792.806693 where: bonds (distance) C4'-P energy: -157.216 bonds (distance) P-C4' energy: -143.627 flat angles C4'-P-C4' energy: -160.386 flat angles P-C4'-P energy: -109.983 tors. eta vs tors. theta energy: -221.595 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2467.225719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2467.225719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.549837 (E_RNA) where: Base-Base interactions energy: -1744.047 where: short stacking energy: -713.378 Base-Backbone interact. energy: 2.740 local terms energy: -727.242654 where: bonds (distance) C4'-P energy: -119.446 bonds (distance) P-C4' energy: -135.260 flat angles C4'-P-C4' energy: -161.764 flat angles P-C4'-P energy: -112.800 tors. eta vs tors. theta energy: -197.973 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -2396.576626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.576626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.832198 (E_RNA) where: Base-Base interactions energy: -1671.849 where: short stacking energy: -712.422 Base-Backbone interact. energy: -2.134 local terms energy: -723.848312 where: bonds (distance) C4'-P energy: -139.068 bonds (distance) P-C4' energy: -128.955 flat angles C4'-P-C4' energy: -154.191 flat angles P-C4'-P energy: -111.011 tors. eta vs tors. theta energy: -190.623 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -2278.424663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2278.424663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.966272 (E_RNA) where: Base-Base interactions energy: -1571.024 where: short stacking energy: -663.189 Base-Backbone interact. energy: -3.612 local terms energy: -706.330692 where: bonds (distance) C4'-P energy: -137.816 bonds (distance) P-C4' energy: -124.497 flat angles C4'-P-C4' energy: -158.611 flat angles P-C4'-P energy: -96.605 tors. eta vs tors. theta energy: -188.801 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: 6, replica: 5 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -2162.081479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.081479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.209067 (E_RNA) where: Base-Base interactions energy: -1511.339 where: short stacking energy: -640.642 Base-Backbone interact. energy: -2.881 local terms energy: -650.988917 where: bonds (distance) C4'-P energy: -144.677 bonds (distance) P-C4' energy: -111.982 flat angles C4'-P-C4' energy: -141.324 flat angles P-C4'-P energy: -90.599 tors. eta vs tors. theta energy: -162.406 Dist. restrs. and SS energy: 3.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -2136.700370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.700370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.801340 (E_RNA) where: Base-Base interactions energy: -1510.114 where: short stacking energy: -609.688 Base-Backbone interact. energy: 0.510 local terms energy: -630.197548 where: bonds (distance) C4'-P energy: -110.673 bonds (distance) P-C4' energy: -116.732 flat angles C4'-P-C4' energy: -143.062 flat angles P-C4'-P energy: -88.611 tors. eta vs tors. theta energy: -171.119 Dist. restrs. and SS energy: 3.101 (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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -2090.485734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.485734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.333282 (E_RNA) where: Base-Base interactions energy: -1443.415 where: short stacking energy: -604.472 Base-Backbone interact. energy: -5.682 local terms energy: -644.236133 where: bonds (distance) C4'-P energy: -120.713 bonds (distance) P-C4' energy: -133.209 flat angles C4'-P-C4' energy: -147.629 flat angles P-C4'-P energy: -79.476 tors. eta vs tors. theta energy: -163.209 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: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1988.726838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.726838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.542606 (E_RNA) where: Base-Base interactions energy: -1369.260 where: short stacking energy: -542.572 Base-Backbone interact. energy: -0.021 local terms energy: -625.261573 where: bonds (distance) C4'-P energy: -119.335 bonds (distance) P-C4' energy: -124.748 flat angles C4'-P-C4' energy: -142.974 flat angles P-C4'-P energy: -81.696 tors. eta vs tors. theta energy: -156.509 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: 10, replica: 3 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1927.954997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.954997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.283048 (E_RNA) where: Base-Base interactions energy: -1334.105 where: short stacking energy: -523.302 Base-Backbone interact. energy: 0.683 local terms energy: -598.860297 where: bonds (distance) C4'-P energy: -131.903 bonds (distance) P-C4' energy: -112.532 flat angles C4'-P-C4' energy: -114.970 flat angles P-C4'-P energy: -92.533 tors. eta vs tors. theta energy: -146.922 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: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2680.326415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2680.326415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2682.384366 (E_RNA) where: Base-Base interactions energy: -1868.274 where: short stacking energy: -794.212 Base-Backbone interact. energy: -0.930 local terms energy: -813.180052 where: bonds (distance) C4'-P energy: -159.758 bonds (distance) P-C4' energy: -146.125 flat angles C4'-P-C4' energy: -175.603 flat angles P-C4'-P energy: -99.093 tors. eta vs tors. theta energy: -232.601 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2616.122385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.122385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2619.857317 (E_RNA) where: Base-Base interactions energy: -1834.963 where: short stacking energy: -772.775 Base-Backbone interact. energy: -3.379 local terms energy: -781.515167 where: bonds (distance) C4'-P energy: -154.012 bonds (distance) P-C4' energy: -141.938 flat angles C4'-P-C4' energy: -154.652 flat angles P-C4'-P energy: -112.255 tors. eta vs tors. theta energy: -218.659 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: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2460.638550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.638550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.064345 (E_RNA) where: Base-Base interactions energy: -1707.109 where: short stacking energy: -709.586 Base-Backbone interact. energy: 1.065 local terms energy: -757.019952 where: bonds (distance) C4'-P energy: -146.025 bonds (distance) P-C4' energy: -149.765 flat angles C4'-P-C4' energy: -160.677 flat angles P-C4'-P energy: -105.957 tors. eta vs tors. theta energy: -194.596 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -2413.808846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.808846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.011972 (E_RNA) where: Base-Base interactions energy: -1666.091 where: short stacking energy: -684.070 Base-Backbone interact. energy: -1.165 local terms energy: -748.755355 where: bonds (distance) C4'-P energy: -141.187 bonds (distance) P-C4' energy: -151.680 flat angles C4'-P-C4' energy: -151.192 flat angles P-C4'-P energy: -101.012 tors. eta vs tors. theta energy: -203.684 Dist. restrs. and SS energy: 2.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -2270.751389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.751389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.353163 (E_RNA) where: Base-Base interactions energy: -1557.095 where: short stacking energy: -689.113 Base-Backbone interact. energy: -1.115 local terms energy: -715.143592 where: bonds (distance) C4'-P energy: -119.704 bonds (distance) P-C4' energy: -137.670 flat angles C4'-P-C4' energy: -168.270 flat angles P-C4'-P energy: -97.554 tors. eta vs tors. theta energy: -191.945 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: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -2176.009280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2176.009280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.641642 (E_RNA) where: Base-Base interactions energy: -1522.642 where: short stacking energy: -613.317 Base-Backbone interact. energy: 0.775 local terms energy: -655.773906 where: bonds (distance) C4'-P energy: -129.248 bonds (distance) P-C4' energy: -133.623 flat angles C4'-P-C4' energy: -137.819 flat angles P-C4'-P energy: -96.438 tors. eta vs tors. theta energy: -158.646 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -2155.051026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2155.051026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.959009 (E_RNA) where: Base-Base interactions energy: -1470.558 where: short stacking energy: -614.470 Base-Backbone interact. energy: -1.049 local terms energy: -691.351815 where: bonds (distance) C4'-P energy: -125.694 bonds (distance) P-C4' energy: -139.099 flat angles C4'-P-C4' energy: -141.265 flat angles P-C4'-P energy: -111.967 tors. eta vs tors. theta energy: -173.327 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -2060.672716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.672716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.464129 (E_RNA) where: Base-Base interactions energy: -1421.443 where: short stacking energy: -580.668 Base-Backbone interact. energy: -2.806 local terms energy: -640.215397 where: bonds (distance) C4'-P energy: -117.651 bonds (distance) P-C4' energy: -134.897 flat angles C4'-P-C4' energy: -154.914 flat angles P-C4'-P energy: -83.199 tors. eta vs tors. theta energy: -149.554 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1960.915421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.915421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.266020 (E_RNA) where: Base-Base interactions energy: -1352.189 where: short stacking energy: -537.831 Base-Backbone interact. energy: -3.173 local terms energy: -608.903935 where: bonds (distance) C4'-P energy: -135.018 bonds (distance) P-C4' energy: -124.267 flat angles C4'-P-C4' energy: -131.993 flat angles P-C4'-P energy: -79.156 tors. eta vs tors. theta energy: -138.470 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1909.993682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.993682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.505910 (E_RNA) where: Base-Base interactions energy: -1353.471 where: short stacking energy: -554.211 Base-Backbone interact. energy: -2.004 local terms energy: -561.031528 where: bonds (distance) C4'-P energy: -119.497 bonds (distance) P-C4' energy: -94.388 flat angles C4'-P-C4' energy: -121.446 flat angles P-C4'-P energy: -85.694 tors. eta vs tors. theta energy: -140.006 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: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2692.925800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2692.925800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.994711 (E_RNA) where: Base-Base interactions energy: -1864.503 where: short stacking energy: -763.436 Base-Backbone interact. energy: -5.351 local terms energy: -824.140938 where: bonds (distance) C4'-P energy: -138.603 bonds (distance) P-C4' energy: -172.142 flat angles C4'-P-C4' energy: -175.360 flat angles P-C4'-P energy: -120.805 tors. eta vs tors. theta energy: -217.232 Dist. restrs. and SS energy: 1.069 (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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2601.943509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.943509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.906892 (E_RNA) where: Base-Base interactions energy: -1827.633 where: short stacking energy: -736.641 Base-Backbone interact. energy: -1.852 local terms energy: -776.421325 where: bonds (distance) C4'-P energy: -147.824 bonds (distance) P-C4' energy: -150.555 flat angles C4'-P-C4' energy: -169.300 flat angles P-C4'-P energy: -100.127 tors. eta vs tors. theta energy: -208.616 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2466.232740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.232740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.016889 (E_RNA) where: Base-Base interactions energy: -1671.581 where: short stacking energy: -721.875 Base-Backbone interact. energy: -4.692 local terms energy: -791.743409 where: bonds (distance) C4'-P energy: -132.321 bonds (distance) P-C4' energy: -143.996 flat angles C4'-P-C4' energy: -177.788 flat angles P-C4'-P energy: -119.558 tors. eta vs tors. theta energy: -218.081 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: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -2425.108514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2425.108514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.749072 (E_RNA) where: Base-Base interactions energy: -1682.110 where: short stacking energy: -685.544 Base-Backbone interact. energy: 0.208 local terms energy: -744.846509 where: bonds (distance) C4'-P energy: -135.361 bonds (distance) P-C4' energy: -142.302 flat angles C4'-P-C4' energy: -172.869 flat angles P-C4'-P energy: -94.256 tors. eta vs tors. theta energy: -200.059 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -2251.603549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.603549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.062813 (E_RNA) where: Base-Base interactions energy: -1545.271 where: short stacking energy: -655.621 Base-Backbone interact. energy: -2.278 local terms energy: -707.514173 where: bonds (distance) C4'-P energy: -144.751 bonds (distance) P-C4' energy: -135.644 flat angles C4'-P-C4' energy: -142.555 flat angles P-C4'-P energy: -112.232 tors. eta vs tors. theta energy: -172.332 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -2220.012751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2220.012751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.320312 (E_RNA) where: Base-Base interactions energy: -1564.584 where: short stacking energy: -638.811 Base-Backbone interact. energy: 0.918 local terms energy: -658.654652 where: bonds (distance) C4'-P energy: -121.801 bonds (distance) P-C4' energy: -129.981 flat angles C4'-P-C4' energy: -146.111 flat angles P-C4'-P energy: -107.989 tors. eta vs tors. theta energy: -152.774 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -2179.089996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.089996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.425608 (E_RNA) where: Base-Base interactions energy: -1546.746 where: short stacking energy: -638.578 Base-Backbone interact. energy: -4.456 local terms energy: -630.223051 where: bonds (distance) C4'-P energy: -114.832 bonds (distance) P-C4' energy: -111.948 flat angles C4'-P-C4' energy: -155.618 flat angles P-C4'-P energy: -84.715 tors. eta vs tors. theta energy: -163.110 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: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -2059.132087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.132087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.728499 (E_RNA) where: Base-Base interactions energy: -1459.120 where: short stacking energy: -581.316 Base-Backbone interact. energy: 1.655 local terms energy: -604.263465 where: bonds (distance) C4'-P energy: -103.872 bonds (distance) P-C4' energy: -123.529 flat angles C4'-P-C4' energy: -125.363 flat angles P-C4'-P energy: -87.899 tors. eta vs tors. theta energy: -163.600 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1928.261204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.261204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.607037 (E_RNA) where: Base-Base interactions energy: -1345.657 where: short stacking energy: -537.703 Base-Backbone interact. energy: -4.104 local terms energy: -583.845515 where: bonds (distance) C4'-P energy: -121.341 bonds (distance) P-C4' energy: -114.260 flat angles C4'-P-C4' energy: -117.577 flat angles P-C4'-P energy: -93.415 tors. eta vs tors. theta energy: -137.252 Dist. restrs. and SS energy: 5.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1883.558559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.558559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.473676 (E_RNA) where: Base-Base interactions energy: -1326.522 where: short stacking energy: -544.504 Base-Backbone interact. energy: 3.334 local terms energy: -569.285822 where: bonds (distance) C4'-P energy: -107.733 bonds (distance) P-C4' energy: -134.028 flat angles C4'-P-C4' energy: -118.911 flat angles P-C4'-P energy: -66.950 tors. eta vs tors. theta energy: -141.665 Dist. restrs. and SS energy: 8.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2684.348338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.348338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.940774 (E_RNA) where: Base-Base interactions energy: -1867.268 where: short stacking energy: -784.256 Base-Backbone interact. energy: -5.864 local terms energy: -815.808558 where: bonds (distance) C4'-P energy: -149.660 bonds (distance) P-C4' energy: -149.572 flat angles C4'-P-C4' energy: -178.886 flat angles P-C4'-P energy: -112.735 tors. eta vs tors. theta energy: -224.956 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: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -2622.646204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.646204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.280994 (E_RNA) where: Base-Base interactions energy: -1813.310 where: short stacking energy: -756.135 Base-Backbone interact. energy: -1.051 local terms energy: -809.920356 where: bonds (distance) C4'-P energy: -140.562 bonds (distance) P-C4' energy: -153.369 flat angles C4'-P-C4' energy: -182.641 flat angles P-C4'-P energy: -115.498 tors. eta vs tors. theta energy: -217.851 Dist. restrs. and SS energy: 1.635 (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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2482.429940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.429940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.342255 (E_RNA) where: Base-Base interactions energy: -1717.195 where: short stacking energy: -721.405 Base-Backbone interact. energy: -2.907 local terms energy: -764.239889 where: bonds (distance) C4'-P energy: -143.129 bonds (distance) P-C4' energy: -136.042 flat angles C4'-P-C4' energy: -162.209 flat angles P-C4'-P energy: -100.211 tors. eta vs tors. theta energy: -222.649 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -2409.356689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.356689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.993800 (E_RNA) where: Base-Base interactions energy: -1671.438 where: short stacking energy: -699.509 Base-Backbone interact. energy: -4.002 local terms energy: -735.553302 where: bonds (distance) C4'-P energy: -130.607 bonds (distance) P-C4' energy: -139.548 flat angles C4'-P-C4' energy: -154.741 flat angles P-C4'-P energy: -120.846 tors. eta vs tors. theta energy: -189.811 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -2305.047165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2305.047165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2307.837956 (E_RNA) where: Base-Base interactions energy: -1616.923 where: short stacking energy: -657.732 Base-Backbone interact. energy: 2.325 local terms energy: -693.240379 where: bonds (distance) C4'-P energy: -135.160 bonds (distance) P-C4' energy: -114.658 flat angles C4'-P-C4' energy: -143.085 flat angles P-C4'-P energy: -100.950 tors. eta vs tors. theta energy: -199.386 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: 6, replica: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -2193.771722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.771722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.704545 (E_RNA) where: Base-Base interactions energy: -1529.482 where: short stacking energy: -622.123 Base-Backbone interact. energy: -1.052 local terms energy: -666.170591 where: bonds (distance) C4'-P energy: -129.463 bonds (distance) P-C4' energy: -137.299 flat angles C4'-P-C4' energy: -156.555 flat angles P-C4'-P energy: -75.313 tors. eta vs tors. theta energy: -167.541 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: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -2151.213474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.213474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.567523 (E_RNA) where: Base-Base interactions energy: -1501.232 where: short stacking energy: -613.767 Base-Backbone interact. energy: -2.551 local terms energy: -649.784650 where: bonds (distance) C4'-P energy: -125.818 bonds (distance) P-C4' energy: -126.578 flat angles C4'-P-C4' energy: -131.977 flat angles P-C4'-P energy: -100.111 tors. eta vs tors. theta energy: -165.301 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -2096.035301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.035301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.145511 (E_RNA) where: Base-Base interactions energy: -1441.171 where: short stacking energy: -570.834 Base-Backbone interact. energy: -1.425 local terms energy: -655.550319 where: bonds (distance) C4'-P energy: -132.582 bonds (distance) P-C4' energy: -134.218 flat angles C4'-P-C4' energy: -144.145 flat angles P-C4'-P energy: -96.612 tors. eta vs tors. theta energy: -147.994 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: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1947.848777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.848777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.719181 (E_RNA) where: Base-Base interactions energy: -1373.238 where: short stacking energy: -553.496 Base-Backbone interact. energy: 2.274 local terms energy: -579.755208 where: bonds (distance) C4'-P energy: -113.918 bonds (distance) P-C4' energy: -105.634 flat angles C4'-P-C4' energy: -123.862 flat angles P-C4'-P energy: -87.497 tors. eta vs tors. theta energy: -148.844 Dist. restrs. and SS energy: 2.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1869.832639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.832639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.718955 (E_RNA) where: Base-Base interactions energy: -1334.450 where: short stacking energy: -542.677 Base-Backbone interact. energy: -1.481 local terms energy: -540.788377 where: bonds (distance) C4'-P energy: -120.899 bonds (distance) P-C4' energy: -118.924 flat angles C4'-P-C4' energy: -121.724 flat angles P-C4'-P energy: -61.627 tors. eta vs tors. theta energy: -117.615 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2684.656882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.656882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.955934 (E_RNA) where: Base-Base interactions energy: -1880.861 where: short stacking energy: -760.716 Base-Backbone interact. energy: -2.754 local terms energy: -804.341291 where: bonds (distance) C4'-P energy: -133.469 bonds (distance) P-C4' energy: -149.877 flat angles C4'-P-C4' energy: -176.945 flat angles P-C4'-P energy: -118.279 tors. eta vs tors. theta energy: -225.771 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: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2652.069332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.069332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.657020 (E_RNA) where: Base-Base interactions energy: -1837.410 where: short stacking energy: -781.646 Base-Backbone interact. energy: -4.955 local terms energy: -811.291828 where: bonds (distance) C4'-P energy: -144.672 bonds (distance) P-C4' energy: -149.363 flat angles C4'-P-C4' energy: -169.655 flat angles P-C4'-P energy: -123.892 tors. eta vs tors. theta energy: -223.709 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: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2434.337356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.337356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.471974 (E_RNA) where: Base-Base interactions energy: -1665.098 where: short stacking energy: -700.914 Base-Backbone interact. energy: 0.236 local terms energy: -772.610369 where: bonds (distance) C4'-P energy: -134.159 bonds (distance) P-C4' energy: -147.916 flat angles C4'-P-C4' energy: -156.301 flat angles P-C4'-P energy: -126.105 tors. eta vs tors. theta energy: -208.128 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: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -2407.485242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.485242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.470694 (E_RNA) where: Base-Base interactions energy: -1675.127 where: short stacking energy: -699.058 Base-Backbone interact. energy: -3.139 local terms energy: -731.204544 where: bonds (distance) C4'-P energy: -136.131 bonds (distance) P-C4' energy: -138.894 flat angles C4'-P-C4' energy: -157.004 flat angles P-C4'-P energy: -101.653 tors. eta vs tors. theta energy: -197.523 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: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -2266.352250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.352250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2269.311821 (E_RNA) where: Base-Base interactions energy: -1554.567 where: short stacking energy: -681.929 Base-Backbone interact. energy: -4.840 local terms energy: -709.904335 where: bonds (distance) C4'-P energy: -132.159 bonds (distance) P-C4' energy: -129.216 flat angles C4'-P-C4' energy: -165.094 flat angles P-C4'-P energy: -84.672 tors. eta vs tors. theta energy: -198.763 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: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -2178.980238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.980238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.140162 (E_RNA) where: Base-Base interactions energy: -1477.666 where: short stacking energy: -623.032 Base-Backbone interact. energy: 2.789 local terms energy: -708.263697 where: bonds (distance) C4'-P energy: -135.616 bonds (distance) P-C4' energy: -137.434 flat angles C4'-P-C4' energy: -156.462 flat angles P-C4'-P energy: -109.894 tors. eta vs tors. theta energy: -168.859 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -2169.341171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.341171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.606531 (E_RNA) where: Base-Base interactions energy: -1506.979 where: short stacking energy: -617.473 Base-Backbone interact. energy: -0.432 local terms energy: -665.195504 where: bonds (distance) C4'-P energy: -120.635 bonds (distance) P-C4' energy: -132.225 flat angles C4'-P-C4' energy: -140.743 flat angles P-C4'-P energy: -102.193 tors. eta vs tors. theta energy: -169.399 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -2072.918455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.918455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.467891 (E_RNA) where: Base-Base interactions energy: -1476.831 where: short stacking energy: -596.265 Base-Backbone interact. energy: -4.067 local terms energy: -594.569680 where: bonds (distance) C4'-P energy: -107.365 bonds (distance) P-C4' energy: -102.194 flat angles C4'-P-C4' energy: -135.947 flat angles P-C4'-P energy: -99.786 tors. eta vs tors. theta energy: -149.277 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: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -1926.722123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.722123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.569952 (E_RNA) where: Base-Base interactions energy: -1337.982 where: short stacking energy: -552.608 Base-Backbone interact. energy: -2.508 local terms energy: -593.080576 where: bonds (distance) C4'-P energy: -116.348 bonds (distance) P-C4' energy: -126.225 flat angles C4'-P-C4' energy: -141.184 flat angles P-C4'-P energy: -72.983 tors. eta vs tors. theta energy: -136.340 Dist. restrs. and SS energy: 6.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1878.612743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.612743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.196390 (E_RNA) where: Base-Base interactions energy: -1311.801 where: short stacking energy: -516.836 Base-Backbone interact. energy: 3.164 local terms energy: -574.559566 where: bonds (distance) C4'-P energy: -122.692 bonds (distance) P-C4' energy: -117.384 flat angles C4'-P-C4' energy: -126.683 flat angles P-C4'-P energy: -79.324 tors. eta vs tors. theta energy: -128.476 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2705.653052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.653052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.446053 (E_RNA) where: Base-Base interactions energy: -1895.437 where: short stacking energy: -794.063 Base-Backbone interact. energy: -7.959 local terms energy: -806.050260 where: bonds (distance) C4'-P energy: -144.207 bonds (distance) P-C4' energy: -147.801 flat angles C4'-P-C4' energy: -171.432 flat angles P-C4'-P energy: -120.306 tors. eta vs tors. theta energy: -222.304 Dist. restrs. and SS energy: 3.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2624.794148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.794148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.346062 (E_RNA) where: Base-Base interactions energy: -1814.174 where: short stacking energy: -761.011 Base-Backbone interact. energy: -0.724 local terms energy: -811.447802 where: bonds (distance) C4'-P energy: -154.110 bonds (distance) P-C4' energy: -127.137 flat angles C4'-P-C4' energy: -169.167 flat angles P-C4'-P energy: -115.843 tors. eta vs tors. theta energy: -245.191 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2459.927328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2459.927328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.734378 (E_RNA) where: Base-Base interactions energy: -1707.541 where: short stacking energy: -734.546 Base-Backbone interact. energy: 1.380 local terms energy: -755.573670 where: bonds (distance) C4'-P energy: -137.429 bonds (distance) P-C4' energy: -153.581 flat angles C4'-P-C4' energy: -148.747 flat angles P-C4'-P energy: -115.784 tors. eta vs tors. theta energy: -200.033 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: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -2407.639978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2407.639978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2409.551315 (E_RNA) where: Base-Base interactions energy: -1689.921 where: short stacking energy: -703.520 Base-Backbone interact. energy: -3.310 local terms energy: -716.320500 where: bonds (distance) C4'-P energy: -124.729 bonds (distance) P-C4' energy: -137.106 flat angles C4'-P-C4' energy: -161.105 flat angles P-C4'-P energy: -105.070 tors. eta vs tors. theta energy: -188.310 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: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -2331.997294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.997294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.883664 (E_RNA) where: Base-Base interactions energy: -1627.623 where: short stacking energy: -689.274 Base-Backbone interact. energy: -2.999 local terms energy: -704.261136 where: bonds (distance) C4'-P energy: -122.531 bonds (distance) P-C4' energy: -124.055 flat angles C4'-P-C4' energy: -162.753 flat angles P-C4'-P energy: -102.621 tors. eta vs tors. theta energy: -192.301 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -2224.413445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.413445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2227.781676 (E_RNA) where: Base-Base interactions energy: -1530.557 where: short stacking energy: -656.907 Base-Backbone interact. energy: 0.946 local terms energy: -698.170545 where: bonds (distance) C4'-P energy: -133.677 bonds (distance) P-C4' energy: -145.191 flat angles C4'-P-C4' energy: -149.320 flat angles P-C4'-P energy: -91.098 tors. eta vs tors. theta energy: -178.884 Dist. restrs. and SS energy: 3.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -2094.986516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.986516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.931042 (E_RNA) where: Base-Base interactions energy: -1454.034 where: short stacking energy: -607.377 Base-Backbone interact. energy: -2.976 local terms energy: -641.920348 where: bonds (distance) C4'-P energy: -116.397 bonds (distance) P-C4' energy: -130.386 flat angles C4'-P-C4' energy: -149.786 flat angles P-C4'-P energy: -89.088 tors. eta vs tors. theta energy: -156.264 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -2039.814068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.814068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.347756 (E_RNA) where: Base-Base interactions energy: -1435.493 where: short stacking energy: -578.427 Base-Backbone interact. energy: -2.283 local terms energy: -605.572381 where: bonds (distance) C4'-P energy: -109.100 bonds (distance) P-C4' energy: -113.894 flat angles C4'-P-C4' energy: -133.771 flat angles P-C4'-P energy: -80.201 tors. eta vs tors. theta energy: -168.607 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: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1941.765588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.765588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.280854 (E_RNA) where: Base-Base interactions energy: -1343.353 where: short stacking energy: -558.778 Base-Backbone interact. energy: -0.323 local terms energy: -601.605121 where: bonds (distance) C4'-P energy: -101.186 bonds (distance) P-C4' energy: -136.061 flat angles C4'-P-C4' energy: -139.293 flat angles P-C4'-P energy: -84.448 tors. eta vs tors. theta energy: -140.617 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: 10, replica: 3 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1934.687424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.687424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.183088 (E_RNA) where: Base-Base interactions energy: -1341.764 where: short stacking energy: -532.977 Base-Backbone interact. energy: 0.298 local terms energy: -600.717603 where: bonds (distance) C4'-P energy: -116.087 bonds (distance) P-C4' energy: -123.752 flat angles C4'-P-C4' energy: -143.657 flat angles P-C4'-P energy: -88.539 tors. eta vs tors. theta energy: -128.682 Dist. restrs. and SS energy: 7.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2686.007100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.007100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.679563 (E_RNA) where: Base-Base interactions energy: -1889.456 where: short stacking energy: -774.259 Base-Backbone interact. energy: -3.403 local terms energy: -796.820541 where: bonds (distance) C4'-P energy: -136.362 bonds (distance) P-C4' energy: -151.690 flat angles C4'-P-C4' energy: -173.652 flat angles P-C4'-P energy: -114.303 tors. eta vs tors. theta energy: -220.814 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2665.111634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2665.111634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.162973 (E_RNA) where: Base-Base interactions energy: -1833.259 where: short stacking energy: -781.283 Base-Backbone interact. energy: -4.389 local terms energy: -829.515278 where: bonds (distance) C4'-P energy: -148.498 bonds (distance) P-C4' energy: -144.974 flat angles C4'-P-C4' energy: -185.239 flat angles P-C4'-P energy: -107.566 tors. eta vs tors. theta energy: -243.239 Dist. restrs. and SS energy: 2.051 (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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2466.193352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2466.193352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2468.490767 (E_RNA) where: Base-Base interactions energy: -1692.013 where: short stacking energy: -722.115 Base-Backbone interact. energy: 0.273 local terms energy: -776.750267 where: bonds (distance) C4'-P energy: -145.395 bonds (distance) P-C4' energy: -143.546 flat angles C4'-P-C4' energy: -162.708 flat angles P-C4'-P energy: -117.343 tors. eta vs tors. theta energy: -207.759 Dist. restrs. and SS energy: 2.297 (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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -2396.187015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.187015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2397.049998 (E_RNA) where: Base-Base interactions energy: -1661.480 where: short stacking energy: -701.361 Base-Backbone interact. energy: -1.716 local terms energy: -733.854177 where: bonds (distance) C4'-P energy: -142.125 bonds (distance) P-C4' energy: -116.562 flat angles C4'-P-C4' energy: -166.176 flat angles P-C4'-P energy: -112.773 tors. eta vs tors. theta energy: -196.218 Dist. restrs. and SS energy: 0.863 (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: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -2336.417024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2336.417024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2338.793049 (E_RNA) where: Base-Base interactions energy: -1626.408 where: short stacking energy: -671.658 Base-Backbone interact. energy: -1.633 local terms energy: -710.752731 where: bonds (distance) C4'-P energy: -138.845 bonds (distance) P-C4' energy: -155.563 flat angles C4'-P-C4' energy: -143.294 flat angles P-C4'-P energy: -87.283 tors. eta vs tors. theta energy: -185.767 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -2225.439137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.439137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.289980 (E_RNA) where: Base-Base interactions energy: -1540.244 where: short stacking energy: -651.296 Base-Backbone interact. energy: -3.137 local terms energy: -684.909549 where: bonds (distance) C4'-P energy: -114.002 bonds (distance) P-C4' energy: -143.651 flat angles C4'-P-C4' energy: -149.757 flat angles P-C4'-P energy: -104.546 tors. eta vs tors. theta energy: -172.954 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -2131.383301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.383301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.291618 (E_RNA) where: Base-Base interactions energy: -1500.956 where: short stacking energy: -601.749 Base-Backbone interact. energy: 0.573 local terms energy: -633.908964 where: bonds (distance) C4'-P energy: -107.872 bonds (distance) P-C4' energy: -117.176 flat angles C4'-P-C4' energy: -149.549 flat angles P-C4'-P energy: -96.710 tors. eta vs tors. theta energy: -162.602 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -2052.160377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.160377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.325331 (E_RNA) where: Base-Base interactions energy: -1434.305 where: short stacking energy: -571.121 Base-Backbone interact. energy: -0.953 local terms energy: -623.066767 where: bonds (distance) C4'-P energy: -119.539 bonds (distance) P-C4' energy: -120.110 flat angles C4'-P-C4' energy: -137.230 flat angles P-C4'-P energy: -89.839 tors. eta vs tors. theta energy: -156.348 Dist. restrs. and SS energy: 6.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1940.758272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.758272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.637963 (E_RNA) where: Base-Base interactions energy: -1410.426 where: short stacking energy: -580.542 Base-Backbone interact. energy: 1.128 local terms energy: -534.339397 where: bonds (distance) C4'-P energy: -98.237 bonds (distance) P-C4' energy: -125.259 flat angles C4'-P-C4' energy: -113.805 flat angles P-C4'-P energy: -54.175 tors. eta vs tors. theta energy: -142.863 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: 3 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1845.016204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.016204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.617406 (E_RNA) where: Base-Base interactions energy: -1280.025 where: short stacking energy: -516.726 Base-Backbone interact. energy: -2.207 local terms energy: -568.385169 where: bonds (distance) C4'-P energy: -113.982 bonds (distance) P-C4' energy: -115.385 flat angles C4'-P-C4' energy: -131.803 flat angles P-C4'-P energy: -76.477 tors. eta vs tors. theta energy: -130.739 Dist. restrs. and SS energy: 5.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2701.892160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.892160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2703.735660 (E_RNA) where: Base-Base interactions energy: -1881.090 where: short stacking energy: -773.802 Base-Backbone interact. energy: -3.544 local terms energy: -819.102047 where: bonds (distance) C4'-P energy: -143.724 bonds (distance) P-C4' energy: -145.992 flat angles C4'-P-C4' energy: -176.174 flat angles P-C4'-P energy: -111.237 tors. eta vs tors. theta energy: -241.975 Dist. restrs. and SS energy: 1.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2623.984851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2623.984851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.627996 (E_RNA) where: Base-Base interactions energy: -1830.275 where: short stacking energy: -736.292 Base-Backbone interact. energy: -5.517 local terms energy: -792.835652 where: bonds (distance) C4'-P energy: -140.215 bonds (distance) P-C4' energy: -160.941 flat angles C4'-P-C4' energy: -168.928 flat angles P-C4'-P energy: -103.782 tors. eta vs tors. theta energy: -218.970 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: 3, replica: 7 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2441.817361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2441.817361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2443.038442 (E_RNA) where: Base-Base interactions energy: -1688.813 where: short stacking energy: -717.856 Base-Backbone interact. energy: -2.868 local terms energy: -751.356855 where: bonds (distance) C4'-P energy: -129.075 bonds (distance) P-C4' energy: -146.734 flat angles C4'-P-C4' energy: -161.988 flat angles P-C4'-P energy: -107.683 tors. eta vs tors. theta energy: -205.877 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -2391.795316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2391.795316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2396.096095 (E_RNA) where: Base-Base interactions energy: -1654.563 where: short stacking energy: -709.179 Base-Backbone interact. energy: -4.085 local terms energy: -737.448251 where: bonds (distance) C4'-P energy: -134.817 bonds (distance) P-C4' energy: -139.680 flat angles C4'-P-C4' energy: -165.035 flat angles P-C4'-P energy: -93.302 tors. eta vs tors. theta energy: -204.613 Dist. restrs. and SS energy: 4.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -2322.735382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2322.735382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2326.725747 (E_RNA) where: Base-Base interactions energy: -1604.836 where: short stacking energy: -668.551 Base-Backbone interact. energy: -1.798 local terms energy: -720.092269 where: bonds (distance) C4'-P energy: -127.575 bonds (distance) P-C4' energy: -132.661 flat angles C4'-P-C4' energy: -168.143 flat angles P-C4'-P energy: -100.193 tors. eta vs tors. theta energy: -191.521 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -2199.939107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.939107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2203.772550 (E_RNA) where: Base-Base interactions energy: -1514.684 where: short stacking energy: -624.064 Base-Backbone interact. energy: 1.548 local terms energy: -690.636464 where: bonds (distance) C4'-P energy: -129.937 bonds (distance) P-C4' energy: -122.770 flat angles C4'-P-C4' energy: -151.415 flat angles P-C4'-P energy: -110.426 tors. eta vs tors. theta energy: -176.089 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -2087.668742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.668742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.519912 (E_RNA) where: Base-Base interactions energy: -1479.659 where: short stacking energy: -595.573 Base-Backbone interact. energy: 6.853 local terms energy: -617.714357 where: bonds (distance) C4'-P energy: -95.990 bonds (distance) P-C4' energy: -126.890 flat angles C4'-P-C4' energy: -142.369 flat angles P-C4'-P energy: -90.839 tors. eta vs tors. theta energy: -161.626 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -2027.315770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.315770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.426144 (E_RNA) where: Base-Base interactions energy: -1410.503 where: short stacking energy: -569.562 Base-Backbone interact. energy: -2.816 local terms energy: -617.106584 where: bonds (distance) C4'-P energy: -119.913 bonds (distance) P-C4' energy: -119.877 flat angles C4'-P-C4' energy: -146.028 flat angles P-C4'-P energy: -77.780 tors. eta vs tors. theta energy: -153.508 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: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1960.501370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.501370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.204712 (E_RNA) where: Base-Base interactions energy: -1366.369 where: short stacking energy: -566.729 Base-Backbone interact. energy: -3.122 local terms energy: -594.713797 where: bonds (distance) C4'-P energy: -106.536 bonds (distance) P-C4' energy: -128.783 flat angles C4'-P-C4' energy: -128.500 flat angles P-C4'-P energy: -97.832 tors. eta vs tors. theta energy: -133.063 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1835.299520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.299520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.840892 (E_RNA) where: Base-Base interactions energy: -1286.306 where: short stacking energy: -512.860 Base-Backbone interact. energy: -3.414 local terms energy: -560.120751 where: bonds (distance) C4'-P energy: -100.210 bonds (distance) P-C4' energy: -116.491 flat angles C4'-P-C4' energy: -127.134 flat angles P-C4'-P energy: -87.863 tors. eta vs tors. theta energy: -128.424 Dist. restrs. and SS energy: 14.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2688.881056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2688.881056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2690.466079 (E_RNA) where: Base-Base interactions energy: -1882.588 where: short stacking energy: -786.207 Base-Backbone interact. energy: -1.286 local terms energy: -806.592338 where: bonds (distance) C4'-P energy: -130.476 bonds (distance) P-C4' energy: -147.021 flat angles C4'-P-C4' energy: -170.448 flat angles P-C4'-P energy: -126.999 tors. eta vs tors. theta energy: -231.648 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2630.407094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.407094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.530728 (E_RNA) where: Base-Base interactions energy: -1834.514 where: short stacking energy: -769.821 Base-Backbone interact. energy: -4.509 local terms energy: -795.507628 where: bonds (distance) C4'-P energy: -143.123 bonds (distance) P-C4' energy: -139.404 flat angles C4'-P-C4' energy: -168.546 flat angles P-C4'-P energy: -112.042 tors. eta vs tors. theta energy: -232.393 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: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2430.989227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2430.989227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2433.079605 (E_RNA) where: Base-Base interactions energy: -1672.760 where: short stacking energy: -715.074 Base-Backbone interact. energy: -3.677 local terms energy: -756.642504 where: bonds (distance) C4'-P energy: -154.517 bonds (distance) P-C4' energy: -139.433 flat angles C4'-P-C4' energy: -158.341 flat angles P-C4'-P energy: -103.629 tors. eta vs tors. theta energy: -200.723 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2455.226949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.226949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.046544 (E_RNA) where: Base-Base interactions energy: -1706.262 where: short stacking energy: -700.945 Base-Backbone interact. energy: 0.664 local terms energy: -751.448568 where: bonds (distance) C4'-P energy: -136.259 bonds (distance) P-C4' energy: -136.889 flat angles C4'-P-C4' energy: -162.723 flat angles P-C4'-P energy: -114.714 tors. eta vs tors. theta energy: -200.864 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -2299.373115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.373115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2301.440635 (E_RNA) where: Base-Base interactions energy: -1569.292 where: short stacking energy: -651.872 Base-Backbone interact. energy: -3.054 local terms energy: -729.095021 where: bonds (distance) C4'-P energy: -138.861 bonds (distance) P-C4' energy: -156.421 flat angles C4'-P-C4' energy: -148.887 flat angles P-C4'-P energy: -103.660 tors. eta vs tors. theta energy: -181.266 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: 6, replica: 5 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -2246.215454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2246.215454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.980773 (E_RNA) where: Base-Base interactions energy: -1568.904 where: short stacking energy: -646.160 Base-Backbone interact. energy: 0.013 local terms energy: -679.090068 where: bonds (distance) C4'-P energy: -116.055 bonds (distance) P-C4' energy: -124.744 flat angles C4'-P-C4' energy: -155.722 flat angles P-C4'-P energy: -98.892 tors. eta vs tors. theta energy: -183.677 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -2119.204998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.204998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.742125 (E_RNA) where: Base-Base interactions energy: -1447.681 where: short stacking energy: -621.032 Base-Backbone interact. energy: 6.103 local terms energy: -682.163290 where: bonds (distance) C4'-P energy: -127.944 bonds (distance) P-C4' energy: -137.437 flat angles C4'-P-C4' energy: -152.626 flat angles P-C4'-P energy: -87.629 tors. eta vs tors. theta energy: -176.528 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: 8, replica: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -2057.852957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.852957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.963495 (E_RNA) where: Base-Base interactions energy: -1441.526 where: short stacking energy: -582.768 Base-Backbone interact. energy: -4.054 local terms energy: -614.383604 where: bonds (distance) C4'-P energy: -108.535 bonds (distance) P-C4' energy: -116.795 flat angles C4'-P-C4' energy: -150.325 flat angles P-C4'-P energy: -85.299 tors. eta vs tors. theta energy: -153.430 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1996.005294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.005294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.078581 (E_RNA) where: Base-Base interactions energy: -1404.535 where: short stacking energy: -562.703 Base-Backbone interact. energy: -3.899 local terms energy: -589.643889 where: bonds (distance) C4'-P energy: -127.026 bonds (distance) P-C4' energy: -120.098 flat angles C4'-P-C4' energy: -120.538 flat angles P-C4'-P energy: -82.069 tors. eta vs tors. theta energy: -139.914 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: 10, replica: 3 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1856.890716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.890716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.696949 (E_RNA) where: Base-Base interactions energy: -1295.502 where: short stacking energy: -513.614 Base-Backbone interact. energy: 3.962 local terms energy: -575.156980 where: bonds (distance) C4'-P energy: -112.103 bonds (distance) P-C4' energy: -134.087 flat angles C4'-P-C4' energy: -121.809 flat angles P-C4'-P energy: -81.157 tors. eta vs tors. theta energy: -126.002 Dist. restrs. and SS energy: 9.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2712.529801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.529801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.061291 (E_RNA) where: Base-Base interactions energy: -1868.083 where: short stacking energy: -800.951 Base-Backbone interact. energy: -5.766 local terms energy: -840.212071 where: bonds (distance) C4'-P energy: -133.271 bonds (distance) P-C4' energy: -166.263 flat angles C4'-P-C4' energy: -179.815 flat angles P-C4'-P energy: -120.258 tors. eta vs tors. theta energy: -240.605 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2636.102860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.102860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.298583 (E_RNA) where: Base-Base interactions energy: -1845.884 where: short stacking energy: -747.701 Base-Backbone interact. energy: -6.191 local terms energy: -789.223882 where: bonds (distance) C4'-P energy: -143.577 bonds (distance) P-C4' energy: -163.869 flat angles C4'-P-C4' energy: -167.090 flat angles P-C4'-P energy: -96.423 tors. eta vs tors. theta energy: -218.265 Dist. restrs. and SS energy: 5.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2526.345937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2526.345937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.727860 (E_RNA) where: Base-Base interactions energy: -1768.954 where: short stacking energy: -773.992 Base-Backbone interact. energy: -1.435 local terms energy: -757.339310 where: bonds (distance) C4'-P energy: -143.634 bonds (distance) P-C4' energy: -133.405 flat angles C4'-P-C4' energy: -166.599 flat angles P-C4'-P energy: -93.796 tors. eta vs tors. theta energy: -219.905 Dist. restrs. and SS energy: 1.382 (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: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -2409.662591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2409.662591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.016404 (E_RNA) where: Base-Base interactions energy: -1631.151 where: short stacking energy: -678.584 Base-Backbone interact. energy: -2.923 local terms energy: -776.942485 where: bonds (distance) C4'-P energy: -160.285 bonds (distance) P-C4' energy: -153.985 flat angles C4'-P-C4' energy: -163.318 flat angles P-C4'-P energy: -102.561 tors. eta vs tors. theta energy: -196.793 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -2345.806093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.806093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.235167 (E_RNA) where: Base-Base interactions energy: -1630.290 where: short stacking energy: -667.497 Base-Backbone interact. energy: -4.566 local terms energy: -713.379629 where: bonds (distance) C4'-P energy: -117.088 bonds (distance) P-C4' energy: -122.572 flat angles C4'-P-C4' energy: -168.414 flat angles P-C4'-P energy: -110.150 tors. eta vs tors. theta energy: -195.156 Dist. restrs. and SS energy: 2.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -2230.922149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2230.922149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.401294 (E_RNA) where: Base-Base interactions energy: -1534.411 where: short stacking energy: -658.269 Base-Backbone interact. energy: -4.968 local terms energy: -694.022669 where: bonds (distance) C4'-P energy: -130.666 bonds (distance) P-C4' energy: -112.440 flat angles C4'-P-C4' energy: -154.299 flat angles P-C4'-P energy: -96.222 tors. eta vs tors. theta energy: -200.396 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: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -2138.945781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.945781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.015157 (E_RNA) where: Base-Base interactions energy: -1492.085 where: short stacking energy: -587.582 Base-Backbone interact. energy: -3.684 local terms energy: -650.246076 where: bonds (distance) C4'-P energy: -131.035 bonds (distance) P-C4' energy: -115.432 flat angles C4'-P-C4' energy: -153.876 flat angles P-C4'-P energy: -95.929 tors. eta vs tors. theta energy: -153.975 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -2041.312912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.312912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.730486 (E_RNA) where: Base-Base interactions energy: -1450.880 where: short stacking energy: -597.418 Base-Backbone interact. energy: -0.933 local terms energy: -592.916975 where: bonds (distance) C4'-P energy: -132.787 bonds (distance) P-C4' energy: -102.312 flat angles C4'-P-C4' energy: -113.571 flat angles P-C4'-P energy: -81.953 tors. eta vs tors. theta energy: -162.295 Dist. restrs. and SS energy: 3.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -2008.327212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.327212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.387596 (E_RNA) where: Base-Base interactions energy: -1397.458 where: short stacking energy: -572.642 Base-Backbone interact. energy: -3.289 local terms energy: -614.640664 where: bonds (distance) C4'-P energy: -103.830 bonds (distance) P-C4' energy: -135.260 flat angles C4'-P-C4' energy: -114.391 flat angles P-C4'-P energy: -95.420 tors. eta vs tors. theta energy: -165.739 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: 10, replica: 3 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1851.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.470412 (E_RNA) where: Base-Base interactions energy: -1307.653 where: short stacking energy: -528.579 Base-Backbone interact. energy: -4.539 local terms energy: -552.278333 where: bonds (distance) C4'-P energy: -110.825 bonds (distance) P-C4' energy: -114.078 flat angles C4'-P-C4' energy: -119.718 flat angles P-C4'-P energy: -67.286 tors. eta vs tors. theta energy: -140.371 Dist. restrs. and SS energy: 12.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2729.059628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.059628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.111265 (E_RNA) where: Base-Base interactions energy: -1913.360 where: short stacking energy: -828.264 Base-Backbone interact. energy: -0.778 local terms energy: -815.973647 where: bonds (distance) C4'-P energy: -148.017 bonds (distance) P-C4' energy: -146.087 flat angles C4'-P-C4' energy: -171.130 flat angles P-C4'-P energy: -114.982 tors. eta vs tors. theta energy: -235.757 Dist. restrs. and SS energy: 1.052 (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: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2611.960875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.960875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.147585 (E_RNA) where: Base-Base interactions energy: -1827.731 where: short stacking energy: -765.724 Base-Backbone interact. energy: -3.684 local terms energy: -784.732874 where: bonds (distance) C4'-P energy: -136.396 bonds (distance) P-C4' energy: -153.135 flat angles C4'-P-C4' energy: -162.109 flat angles P-C4'-P energy: -110.446 tors. eta vs tors. theta energy: -222.647 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: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2531.794606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.794606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2534.276915 (E_RNA) where: Base-Base interactions energy: -1758.863 where: short stacking energy: -761.106 Base-Backbone interact. energy: -3.044 local terms energy: -772.369689 where: bonds (distance) C4'-P energy: -145.496 bonds (distance) P-C4' energy: -134.665 flat angles C4'-P-C4' energy: -162.496 flat angles P-C4'-P energy: -111.571 tors. eta vs tors. theta energy: -218.141 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: 4, replica: 6 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -2434.785679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.785679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.217502 (E_RNA) where: Base-Base interactions energy: -1717.637 where: short stacking energy: -718.797 Base-Backbone interact. energy: -1.904 local terms energy: -716.676910 where: bonds (distance) C4'-P energy: -118.336 bonds (distance) P-C4' energy: -124.984 flat angles C4'-P-C4' energy: -169.130 flat angles P-C4'-P energy: -103.305 tors. eta vs tors. theta energy: -200.922 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -2350.012435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2350.012435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2351.652807 (E_RNA) where: Base-Base interactions energy: -1632.448 where: short stacking energy: -715.956 Base-Backbone interact. energy: -5.624 local terms energy: -713.580765 where: bonds (distance) C4'-P energy: -123.281 bonds (distance) P-C4' energy: -128.274 flat angles C4'-P-C4' energy: -161.755 flat angles P-C4'-P energy: -104.016 tors. eta vs tors. theta energy: -196.254 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -2256.050084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2256.050084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2258.774267 (E_RNA) where: Base-Base interactions energy: -1557.906 where: short stacking energy: -634.439 Base-Backbone interact. energy: 1.125 local terms energy: -701.993628 where: bonds (distance) C4'-P energy: -124.494 bonds (distance) P-C4' energy: -140.935 flat angles C4'-P-C4' energy: -152.828 flat angles P-C4'-P energy: -106.789 tors. eta vs tors. theta energy: -176.947 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: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -2107.876286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.876286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.516310 (E_RNA) where: Base-Base interactions energy: -1485.387 where: short stacking energy: -602.068 Base-Backbone interact. energy: 5.569 local terms energy: -629.698709 where: bonds (distance) C4'-P energy: -116.960 bonds (distance) P-C4' energy: -133.367 flat angles C4'-P-C4' energy: -145.840 flat angles P-C4'-P energy: -89.771 tors. eta vs tors. theta energy: -143.762 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -2000.574037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.574037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.629314 (E_RNA) where: Base-Base interactions energy: -1415.143 where: short stacking energy: -584.016 Base-Backbone interact. energy: -1.597 local terms energy: -585.889195 where: bonds (distance) C4'-P energy: -97.396 bonds (distance) P-C4' energy: -121.849 flat angles C4'-P-C4' energy: -137.085 flat angles P-C4'-P energy: -82.577 tors. eta vs tors. theta energy: -146.982 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: 9, replica: 9 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -2002.429751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.429751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.155734 (E_RNA) where: Base-Base interactions energy: -1395.510 where: short stacking energy: -573.566 Base-Backbone interact. energy: -1.733 local terms energy: -612.912952 where: bonds (distance) C4'-P energy: -120.461 bonds (distance) P-C4' energy: -112.892 flat angles C4'-P-C4' energy: -129.652 flat angles P-C4'-P energy: -84.676 tors. eta vs tors. theta energy: -165.232 Dist. restrs. and SS energy: 7.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1844.848409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.848409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.789695 (E_RNA) where: Base-Base interactions energy: -1283.189 where: short stacking energy: -502.926 Base-Backbone interact. energy: -2.031 local terms energy: -563.569713 where: bonds (distance) C4'-P energy: -134.075 bonds (distance) P-C4' energy: -115.848 flat angles C4'-P-C4' energy: -99.771 flat angles P-C4'-P energy: -79.630 tors. eta vs tors. theta energy: -134.246 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2737.174101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2737.174101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2739.565816 (E_RNA) where: Base-Base interactions energy: -1903.766 where: short stacking energy: -794.078 Base-Backbone interact. energy: -3.974 local terms energy: -831.826040 where: bonds (distance) C4'-P energy: -149.995 bonds (distance) P-C4' energy: -142.624 flat angles C4'-P-C4' energy: -187.077 flat angles P-C4'-P energy: -115.955 tors. eta vs tors. theta energy: -236.175 Dist. restrs. and SS energy: 2.392 (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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2633.088639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.088639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.567166 (E_RNA) where: Base-Base interactions energy: -1826.639 where: short stacking energy: -772.873 Base-Backbone interact. energy: -8.384 local terms energy: -803.544702 where: bonds (distance) C4'-P energy: -144.370 bonds (distance) P-C4' energy: -152.571 flat angles C4'-P-C4' energy: -175.743 flat angles P-C4'-P energy: -107.012 tors. eta vs tors. theta energy: -223.849 Dist. restrs. and SS energy: 5.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2548.464342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.464342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2550.107756 (E_RNA) where: Base-Base interactions energy: -1755.645 where: short stacking energy: -764.039 Base-Backbone interact. energy: -3.294 local terms energy: -791.168221 where: bonds (distance) C4'-P energy: -134.396 bonds (distance) P-C4' energy: -143.881 flat angles C4'-P-C4' energy: -170.536 flat angles P-C4'-P energy: -116.061 tors. eta vs tors. theta energy: -226.295 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -2475.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2475.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.018287 (E_RNA) where: Base-Base interactions energy: -1722.390 where: short stacking energy: -752.296 Base-Backbone interact. energy: 1.028 local terms energy: -756.655533 where: bonds (distance) C4'-P energy: -136.930 bonds (distance) P-C4' energy: -133.196 flat angles C4'-P-C4' energy: -161.767 flat angles P-C4'-P energy: -112.036 tors. eta vs tors. theta energy: -212.726 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -2361.354778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2361.354778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2363.341998 (E_RNA) where: Base-Base interactions energy: -1623.454 where: short stacking energy: -712.796 Base-Backbone interact. energy: -3.763 local terms energy: -736.125526 where: bonds (distance) C4'-P energy: -126.050 bonds (distance) P-C4' energy: -145.545 flat angles C4'-P-C4' energy: -158.837 flat angles P-C4'-P energy: -83.817 tors. eta vs tors. theta energy: -221.877 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -2244.784323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2244.784323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2247.612114 (E_RNA) where: Base-Base interactions energy: -1591.211 where: short stacking energy: -660.646 Base-Backbone interact. energy: 5.646 local terms energy: -662.047051 where: bonds (distance) C4'-P energy: -119.545 bonds (distance) P-C4' energy: -128.287 flat angles C4'-P-C4' energy: -156.760 flat angles P-C4'-P energy: -82.704 tors. eta vs tors. theta energy: -174.751 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: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -2131.419674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.419674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.650358 (E_RNA) where: Base-Base interactions energy: -1471.873 where: short stacking energy: -593.903 Base-Backbone interact. energy: -3.200 local terms energy: -660.578068 where: bonds (distance) C4'-P energy: -123.353 bonds (distance) P-C4' energy: -135.392 flat angles C4'-P-C4' energy: -154.300 flat angles P-C4'-P energy: -89.987 tors. eta vs tors. theta energy: -157.546 Dist. restrs. and SS energy: 4.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -2045.482076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.482076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.546503 (E_RNA) where: Base-Base interactions energy: -1437.114 where: short stacking energy: -581.783 Base-Backbone interact. energy: -2.176 local terms energy: -609.255812 where: bonds (distance) C4'-P energy: -115.721 bonds (distance) P-C4' energy: -133.467 flat angles C4'-P-C4' energy: -126.201 flat angles P-C4'-P energy: -73.365 tors. eta vs tors. theta energy: -160.501 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1983.804018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.804018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.033713 (E_RNA) where: Base-Base interactions energy: -1359.947 where: short stacking energy: -564.801 Base-Backbone interact. energy: 3.322 local terms energy: -631.408887 where: bonds (distance) C4'-P energy: -100.357 bonds (distance) P-C4' energy: -138.831 flat angles C4'-P-C4' energy: -154.196 flat angles P-C4'-P energy: -85.220 tors. eta vs tors. theta energy: -152.806 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: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1835.950548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.950548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.769790 (E_RNA) where: Base-Base interactions energy: -1300.968 where: short stacking energy: -503.905 Base-Backbone interact. energy: -4.976 local terms energy: -538.826118 where: bonds (distance) C4'-P energy: -96.006 bonds (distance) P-C4' energy: -100.280 flat angles C4'-P-C4' energy: -132.502 flat angles P-C4'-P energy: -68.154 tors. eta vs tors. theta energy: -141.884 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -2719.089939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.089939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.415057 (E_RNA) where: Base-Base interactions energy: -1921.728 where: short stacking energy: -799.589 Base-Backbone interact. energy: -2.071 local terms energy: -797.616276 where: bonds (distance) C4'-P energy: -139.760 bonds (distance) P-C4' energy: -155.346 flat angles C4'-P-C4' energy: -158.951 flat angles P-C4'-P energy: -112.602 tors. eta vs tors. theta energy: -230.958 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: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2633.217916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.217916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.234973 (E_RNA) where: Base-Base interactions energy: -1847.697 where: short stacking energy: -794.453 Base-Backbone interact. energy: -6.361 local terms energy: -782.177126 where: bonds (distance) C4'-P energy: -144.699 bonds (distance) P-C4' energy: -148.584 flat angles C4'-P-C4' energy: -164.359 flat angles P-C4'-P energy: -100.989 tors. eta vs tors. theta energy: -223.546 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: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2584.086203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.086203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2586.750286 (E_RNA) where: Base-Base interactions energy: -1826.111 where: short stacking energy: -768.693 Base-Backbone interact. energy: -7.217 local terms energy: -753.422579 where: bonds (distance) C4'-P energy: -138.198 bonds (distance) P-C4' energy: -129.567 flat angles C4'-P-C4' energy: -159.683 flat angles P-C4'-P energy: -103.847 tors. eta vs tors. theta energy: -222.127 Dist. restrs. and SS energy: 2.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -2434.083297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.083297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.434348 (E_RNA) where: Base-Base interactions energy: -1688.862 where: short stacking energy: -716.857 Base-Backbone interact. energy: -4.526 local terms energy: -743.046151 where: bonds (distance) C4'-P energy: -139.411 bonds (distance) P-C4' energy: -125.031 flat angles C4'-P-C4' energy: -155.751 flat angles P-C4'-P energy: -107.247 tors. eta vs tors. theta energy: -215.606 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -2332.352799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.352799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.362251 (E_RNA) where: Base-Base interactions energy: -1611.864 where: short stacking energy: -699.475 Base-Backbone interact. energy: -2.974 local terms energy: -719.524117 where: bonds (distance) C4'-P energy: -126.624 bonds (distance) P-C4' energy: -140.760 flat angles C4'-P-C4' energy: -147.950 flat angles P-C4'-P energy: -103.770 tors. eta vs tors. theta energy: -200.420 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -2213.579153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2213.579153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2216.335573 (E_RNA) where: Base-Base interactions energy: -1525.922 where: short stacking energy: -618.955 Base-Backbone interact. energy: -4.120 local terms energy: -686.294141 where: bonds (distance) C4'-P energy: -144.646 bonds (distance) P-C4' energy: -133.444 flat angles C4'-P-C4' energy: -155.987 flat angles P-C4'-P energy: -93.835 tors. eta vs tors. theta energy: -158.381 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: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -2207.439829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.439829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.537442 (E_RNA) where: Base-Base interactions energy: -1513.859 where: short stacking energy: -636.231 Base-Backbone interact. energy: -5.664 local terms energy: -690.015012 where: bonds (distance) C4'-P energy: -120.009 bonds (distance) P-C4' energy: -142.550 flat angles C4'-P-C4' energy: -138.462 flat angles P-C4'-P energy: -105.138 tors. eta vs tors. theta energy: -183.856 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -2051.820750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.820750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.192637 (E_RNA) where: Base-Base interactions energy: -1451.980 where: short stacking energy: -581.631 Base-Backbone interact. energy: 1.527 local terms energy: -603.740121 where: bonds (distance) C4'-P energy: -104.118 bonds (distance) P-C4' energy: -117.890 flat angles C4'-P-C4' energy: -154.512 flat angles P-C4'-P energy: -69.133 tors. eta vs tors. theta energy: -158.088 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: 9, replica: 9 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1899.595180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.595180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.498147 (E_RNA) where: Base-Base interactions energy: -1340.090 where: short stacking energy: -519.989 Base-Backbone interact. energy: -2.896 local terms energy: -563.512119 where: bonds (distance) C4'-P energy: -84.412 bonds (distance) P-C4' energy: -126.098 flat angles C4'-P-C4' energy: -130.350 flat angles P-C4'-P energy: -85.177 tors. eta vs tors. theta energy: -137.474 Dist. restrs. and SS energy: 6.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1866.089251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.089251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.267946 (E_RNA) where: Base-Base interactions energy: -1313.173 where: short stacking energy: -541.220 Base-Backbone interact. energy: -1.080 local terms energy: -556.015567 where: bonds (distance) C4'-P energy: -88.799 bonds (distance) P-C4' energy: -116.341 flat angles C4'-P-C4' energy: -131.225 flat angles P-C4'-P energy: -68.189 tors. eta vs tors. theta energy: -151.462 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: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2722.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.934697 (E_RNA) where: Base-Base interactions energy: -1884.354 where: short stacking energy: -790.850 Base-Backbone interact. energy: -3.474 local terms energy: -837.106555 where: bonds (distance) C4'-P energy: -145.295 bonds (distance) P-C4' energy: -154.636 flat angles C4'-P-C4' energy: -176.418 flat angles P-C4'-P energy: -128.470 tors. eta vs tors. theta energy: -232.289 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2628.931980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2628.931980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.424183 (E_RNA) where: Base-Base interactions energy: -1852.261 where: short stacking energy: -759.318 Base-Backbone interact. energy: 1.830 local terms energy: -785.993420 where: bonds (distance) C4'-P energy: -137.458 bonds (distance) P-C4' energy: -149.851 flat angles C4'-P-C4' energy: -161.545 flat angles P-C4'-P energy: -110.902 tors. eta vs tors. theta energy: -226.238 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2528.058582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.058582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2529.349087 (E_RNA) where: Base-Base interactions energy: -1781.006 where: short stacking energy: -725.948 Base-Backbone interact. energy: -0.972 local terms energy: -747.370744 where: bonds (distance) C4'-P energy: -126.919 bonds (distance) P-C4' energy: -148.457 flat angles C4'-P-C4' energy: -156.602 flat angles P-C4'-P energy: -109.128 tors. eta vs tors. theta energy: -206.265 Dist. restrs. and SS energy: 1.291 (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: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -2447.868385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.868385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.688002 (E_RNA) where: Base-Base interactions energy: -1717.588 where: short stacking energy: -707.834 Base-Backbone interact. energy: -2.364 local terms energy: -729.736484 where: bonds (distance) C4'-P energy: -138.885 bonds (distance) P-C4' energy: -141.641 flat angles C4'-P-C4' energy: -155.210 flat angles P-C4'-P energy: -95.378 tors. eta vs tors. theta energy: -198.622 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -2273.818384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.818384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.411765 (E_RNA) where: Base-Base interactions energy: -1565.814 where: short stacking energy: -646.616 Base-Backbone interact. energy: 0.576 local terms energy: -711.173774 where: bonds (distance) C4'-P energy: -137.929 bonds (distance) P-C4' energy: -145.505 flat angles C4'-P-C4' energy: -137.143 flat angles P-C4'-P energy: -114.663 tors. eta vs tors. theta energy: -175.934 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: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -2327.153953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2327.153953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2328.206435 (E_RNA) where: Base-Base interactions energy: -1637.022 where: short stacking energy: -664.128 Base-Backbone interact. energy: 2.427 local terms energy: -693.611317 where: bonds (distance) C4'-P energy: -135.114 bonds (distance) P-C4' energy: -133.543 flat angles C4'-P-C4' energy: -142.373 flat angles P-C4'-P energy: -103.431 tors. eta vs tors. theta energy: -179.150 Dist. restrs. and SS energy: 1.052 (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: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -2136.346043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.346043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.375631 (E_RNA) where: Base-Base interactions energy: -1506.722 where: short stacking energy: -594.664 Base-Backbone interact. energy: -2.367 local terms energy: -630.286525 where: bonds (distance) C4'-P energy: -120.946 bonds (distance) P-C4' energy: -115.441 flat angles C4'-P-C4' energy: -145.130 flat angles P-C4'-P energy: -78.123 tors. eta vs tors. theta energy: -170.647 Dist. restrs. and SS energy: 3.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -2028.767531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.767531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.118974 (E_RNA) where: Base-Base interactions energy: -1419.596 where: short stacking energy: -563.494 Base-Backbone interact. energy: -2.002 local terms energy: -609.520220 where: bonds (distance) C4'-P energy: -125.813 bonds (distance) P-C4' energy: -123.188 flat angles C4'-P-C4' energy: -140.347 flat angles P-C4'-P energy: -75.598 tors. eta vs tors. theta energy: -144.574 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1910.475965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.475965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.758108 (E_RNA) where: Base-Base interactions energy: -1349.624 where: short stacking energy: -539.665 Base-Backbone interact. energy: 1.134 local terms energy: -569.268107 where: bonds (distance) C4'-P energy: -113.263 bonds (distance) P-C4' energy: -102.019 flat angles C4'-P-C4' energy: -138.525 flat angles P-C4'-P energy: -83.947 tors. eta vs tors. theta energy: -131.514 Dist. restrs. and SS energy: 7.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1897.758491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.758491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.907028 (E_RNA) where: Base-Base interactions energy: -1329.490 where: short stacking energy: -527.447 Base-Backbone interact. energy: -1.397 local terms energy: -573.019381 where: bonds (distance) C4'-P energy: -122.493 bonds (distance) P-C4' energy: -111.963 flat angles C4'-P-C4' energy: -143.422 flat angles P-C4'-P energy: -65.480 tors. eta vs tors. theta energy: -129.661 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: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2673.907422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.907422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.672084 (E_RNA) where: Base-Base interactions energy: -1867.718 where: short stacking energy: -788.729 Base-Backbone interact. energy: -5.579 local terms energy: -802.374903 where: bonds (distance) C4'-P energy: -145.253 bonds (distance) P-C4' energy: -150.176 flat angles C4'-P-C4' energy: -171.044 flat angles P-C4'-P energy: -104.956 tors. eta vs tors. theta energy: -230.946 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2613.734401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.734401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.310058 (E_RNA) where: Base-Base interactions energy: -1818.295 where: short stacking energy: -746.382 Base-Backbone interact. energy: -0.260 local terms energy: -796.755031 where: bonds (distance) C4'-P energy: -158.256 bonds (distance) P-C4' energy: -148.714 flat angles C4'-P-C4' energy: -163.918 flat angles P-C4'-P energy: -107.449 tors. eta vs tors. theta energy: -218.418 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2570.175606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.175606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2575.007259 (E_RNA) where: Base-Base interactions energy: -1790.379 where: short stacking energy: -755.998 Base-Backbone interact. energy: -4.337 local terms energy: -780.290512 where: bonds (distance) C4'-P energy: -159.389 bonds (distance) P-C4' energy: -134.511 flat angles C4'-P-C4' energy: -163.174 flat angles P-C4'-P energy: -97.604 tors. eta vs tors. theta energy: -225.613 Dist. restrs. and SS energy: 4.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -2398.377100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.377100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.201304 (E_RNA) where: Base-Base interactions energy: -1659.226 where: short stacking energy: -671.149 Base-Backbone interact. energy: -1.668 local terms energy: -739.307170 where: bonds (distance) C4'-P energy: -135.059 bonds (distance) P-C4' energy: -131.468 flat angles C4'-P-C4' energy: -162.677 flat angles P-C4'-P energy: -112.874 tors. eta vs tors. theta energy: -197.230 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -2313.137703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2313.137703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2316.042640 (E_RNA) where: Base-Base interactions energy: -1586.466 where: short stacking energy: -673.993 Base-Backbone interact. energy: -4.000 local terms energy: -725.576477 where: bonds (distance) C4'-P energy: -108.949 bonds (distance) P-C4' energy: -143.165 flat angles C4'-P-C4' energy: -150.508 flat angles P-C4'-P energy: -110.009 tors. eta vs tors. theta energy: -212.946 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -2268.550505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.550505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.931397 (E_RNA) where: Base-Base interactions energy: -1565.296 where: short stacking energy: -671.064 Base-Backbone interact. energy: 1.314 local terms energy: -706.949770 where: bonds (distance) C4'-P energy: -125.558 bonds (distance) P-C4' energy: -132.821 flat angles C4'-P-C4' energy: -153.652 flat angles P-C4'-P energy: -100.947 tors. eta vs tors. theta energy: -193.972 Dist. restrs. and SS energy: 2.381 (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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -2160.763268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.763268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.549258 (E_RNA) where: Base-Base interactions energy: -1534.597 where: short stacking energy: -638.186 Base-Backbone interact. energy: -0.235 local terms energy: -627.717651 where: bonds (distance) C4'-P energy: -113.992 bonds (distance) P-C4' energy: -125.661 flat angles C4'-P-C4' energy: -146.021 flat angles P-C4'-P energy: -78.185 tors. eta vs tors. theta energy: -163.859 Dist. restrs. and SS energy: 1.786 (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: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -2039.361427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.361427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.554854 (E_RNA) where: Base-Base interactions energy: -1422.654 where: short stacking energy: -555.577 Base-Backbone interact. energy: -3.079 local terms energy: -616.821771 where: bonds (distance) C4'-P energy: -129.624 bonds (distance) P-C4' energy: -136.430 flat angles C4'-P-C4' energy: -125.218 flat angles P-C4'-P energy: -79.885 tors. eta vs tors. theta energy: -145.664 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: 409 Temperature: 1.300000 Total energy: -1921.021418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.021418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.740767 (E_RNA) where: Base-Base interactions energy: -1307.159 where: short stacking energy: -527.032 Base-Backbone interact. energy: 1.127 local terms energy: -621.708734 where: bonds (distance) C4'-P energy: -97.981 bonds (distance) P-C4' energy: -128.629 flat angles C4'-P-C4' energy: -147.396 flat angles P-C4'-P energy: -99.604 tors. eta vs tors. theta energy: -148.099 Dist. restrs. and SS energy: 6.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1897.475325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.475325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.743654 (E_RNA) where: Base-Base interactions energy: -1314.304 where: short stacking energy: -513.917 Base-Backbone interact. energy: 4.223 local terms energy: -591.662879 where: bonds (distance) C4'-P energy: -123.136 bonds (distance) P-C4' energy: -126.128 flat angles C4'-P-C4' energy: -131.598 flat angles P-C4'-P energy: -84.071 tors. eta vs tors. theta energy: -126.729 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: 1, replica: 4 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2719.441062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.441062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.330146 (E_RNA) where: Base-Base interactions energy: -1883.391 where: short stacking energy: -801.005 Base-Backbone interact. energy: 3.718 local terms energy: -841.657178 where: bonds (distance) C4'-P energy: -161.482 bonds (distance) P-C4' energy: -149.823 flat angles C4'-P-C4' energy: -165.395 flat angles P-C4'-P energy: -126.982 tors. eta vs tors. theta energy: -237.976 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: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2584.240083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2584.240083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2585.430598 (E_RNA) where: Base-Base interactions energy: -1780.205 where: short stacking energy: -741.357 Base-Backbone interact. energy: -2.348 local terms energy: -802.878167 where: bonds (distance) C4'-P energy: -136.856 bonds (distance) P-C4' energy: -162.411 flat angles C4'-P-C4' energy: -170.240 flat angles P-C4'-P energy: -107.418 tors. eta vs tors. theta energy: -225.953 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2542.570531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.570531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.583514 (E_RNA) where: Base-Base interactions energy: -1753.858 where: short stacking energy: -707.784 Base-Backbone interact. energy: -8.018 local terms energy: -784.707686 where: bonds (distance) C4'-P energy: -151.133 bonds (distance) P-C4' energy: -154.344 flat angles C4'-P-C4' energy: -168.117 flat angles P-C4'-P energy: -106.642 tors. eta vs tors. theta energy: -204.472 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -2457.061584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.061584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.367282 (E_RNA) where: Base-Base interactions energy: -1680.002 where: short stacking energy: -708.330 Base-Backbone interact. energy: 5.163 local terms energy: -784.528363 where: bonds (distance) C4'-P energy: -145.776 bonds (distance) P-C4' energy: -151.756 flat angles C4'-P-C4' energy: -176.784 flat angles P-C4'-P energy: -99.704 tors. eta vs tors. theta energy: -210.508 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -2332.217406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.217406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.490347 (E_RNA) where: Base-Base interactions energy: -1613.411 where: short stacking energy: -667.797 Base-Backbone interact. energy: -3.131 local terms energy: -716.947743 where: bonds (distance) C4'-P energy: -113.679 bonds (distance) P-C4' energy: -145.735 flat angles C4'-P-C4' energy: -155.888 flat angles P-C4'-P energy: -102.001 tors. eta vs tors. theta energy: -199.644 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -2226.631291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.631291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.526798 (E_RNA) where: Base-Base interactions energy: -1540.133 where: short stacking energy: -636.952 Base-Backbone interact. energy: -2.522 local terms energy: -687.872395 where: bonds (distance) C4'-P energy: -142.301 bonds (distance) P-C4' energy: -134.141 flat angles C4'-P-C4' energy: -147.860 flat angles P-C4'-P energy: -84.734 tors. eta vs tors. theta energy: -178.836 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -2162.606807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.606807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.510937 (E_RNA) where: Base-Base interactions energy: -1486.013 where: short stacking energy: -618.283 Base-Backbone interact. energy: -3.011 local terms energy: -676.487149 where: bonds (distance) C4'-P energy: -125.832 bonds (distance) P-C4' energy: -132.667 flat angles C4'-P-C4' energy: -149.350 flat angles P-C4'-P energy: -106.416 tors. eta vs tors. theta energy: -162.223 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: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -2078.665354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.665354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.521580 (E_RNA) where: Base-Base interactions energy: -1454.571 where: short stacking energy: -597.725 Base-Backbone interact. energy: 2.270 local terms energy: -629.220427 where: bonds (distance) C4'-P energy: -121.217 bonds (distance) P-C4' energy: -120.520 flat angles C4'-P-C4' energy: -151.852 flat angles P-C4'-P energy: -90.095 tors. eta vs tors. theta energy: -145.536 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: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1931.984205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.984205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.405462 (E_RNA) where: Base-Base interactions energy: -1360.997 where: short stacking energy: -567.362 Base-Backbone interact. energy: -2.826 local terms energy: -570.581936 where: bonds (distance) C4'-P energy: -116.507 bonds (distance) P-C4' energy: -108.376 flat angles C4'-P-C4' energy: -137.750 flat angles P-C4'-P energy: -72.523 tors. eta vs tors. theta energy: -135.426 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: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1873.038488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.038488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.748074 (E_RNA) where: Base-Base interactions energy: -1300.354 where: short stacking energy: -532.670 Base-Backbone interact. energy: 0.883 local terms energy: -580.276746 where: bonds (distance) C4'-P energy: -113.524 bonds (distance) P-C4' energy: -96.091 flat angles C4'-P-C4' energy: -137.582 flat angles P-C4'-P energy: -92.152 tors. eta vs tors. theta energy: -140.928 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: 4 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2701.766329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.766329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.120542 (E_RNA) where: Base-Base interactions energy: -1879.628 where: short stacking energy: -804.957 Base-Backbone interact. energy: -2.276 local terms energy: -822.216190 where: bonds (distance) C4'-P energy: -139.541 bonds (distance) P-C4' energy: -145.978 flat angles C4'-P-C4' energy: -176.282 flat angles P-C4'-P energy: -129.058 tors. eta vs tors. theta energy: -231.357 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2594.216942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2594.216942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2595.975032 (E_RNA) where: Base-Base interactions energy: -1815.764 where: short stacking energy: -765.901 Base-Backbone interact. energy: -0.407 local terms energy: -779.804807 where: bonds (distance) C4'-P energy: -128.928 bonds (distance) P-C4' energy: -136.180 flat angles C4'-P-C4' energy: -176.239 flat angles P-C4'-P energy: -119.032 tors. eta vs tors. theta energy: -219.425 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2537.175554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.175554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.643107 (E_RNA) where: Base-Base interactions energy: -1773.819 where: short stacking energy: -732.197 Base-Backbone interact. energy: -6.421 local terms energy: -760.403104 where: bonds (distance) C4'-P energy: -125.111 bonds (distance) P-C4' energy: -139.292 flat angles C4'-P-C4' energy: -174.884 flat angles P-C4'-P energy: -95.947 tors. eta vs tors. theta energy: -225.169 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -2493.974596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2493.974596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2495.609051 (E_RNA) where: Base-Base interactions energy: -1760.268 where: short stacking energy: -720.731 Base-Backbone interact. energy: -1.862 local terms energy: -733.479267 where: bonds (distance) C4'-P energy: -131.645 bonds (distance) P-C4' energy: -149.680 flat angles C4'-P-C4' energy: -163.037 flat angles P-C4'-P energy: -82.945 tors. eta vs tors. theta energy: -206.172 Dist. restrs. and SS energy: 1.634 (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: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -2328.325707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2328.325707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.956463 (E_RNA) where: Base-Base interactions energy: -1608.597 where: short stacking energy: -704.582 Base-Backbone interact. energy: -0.273 local terms energy: -722.087076 where: bonds (distance) C4'-P energy: -117.147 bonds (distance) P-C4' energy: -147.397 flat angles C4'-P-C4' energy: -155.594 flat angles P-C4'-P energy: -105.784 tors. eta vs tors. theta energy: -196.164 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: 6, replica: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -2223.777042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.777042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.772976 (E_RNA) where: Base-Base interactions energy: -1534.876 where: short stacking energy: -615.815 Base-Backbone interact. energy: 1.601 local terms energy: -692.497711 where: bonds (distance) C4'-P energy: -131.491 bonds (distance) P-C4' energy: -134.702 flat angles C4'-P-C4' energy: -157.127 flat angles P-C4'-P energy: -96.782 tors. eta vs tors. theta energy: -172.395 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -2164.178036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2164.178036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.774880 (E_RNA) where: Base-Base interactions energy: -1504.617 where: short stacking energy: -608.547 Base-Backbone interact. energy: -3.713 local terms energy: -658.444895 where: bonds (distance) C4'-P energy: -111.919 bonds (distance) P-C4' energy: -117.336 flat angles C4'-P-C4' energy: -155.197 flat angles P-C4'-P energy: -98.565 tors. eta vs tors. theta energy: -175.427 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -2102.573319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.573319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.626751 (E_RNA) where: Base-Base interactions energy: -1505.640 where: short stacking energy: -607.202 Base-Backbone interact. energy: 0.563 local terms energy: -600.549908 where: bonds (distance) C4'-P energy: -96.897 bonds (distance) P-C4' energy: -115.371 flat angles C4'-P-C4' energy: -141.120 flat angles P-C4'-P energy: -83.113 tors. eta vs tors. theta energy: -164.049 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: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1924.709897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.709897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.882989 (E_RNA) where: Base-Base interactions energy: -1346.151 where: short stacking energy: -509.644 Base-Backbone interact. energy: 4.440 local terms energy: -587.171541 where: bonds (distance) C4'-P energy: -120.590 bonds (distance) P-C4' energy: -106.182 flat angles C4'-P-C4' energy: -131.144 flat angles P-C4'-P energy: -78.383 tors. eta vs tors. theta energy: -150.873 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: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1844.548575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.548575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.893197 (E_RNA) where: Base-Base interactions energy: -1291.929 where: short stacking energy: -512.540 Base-Backbone interact. energy: 0.694 local terms energy: -563.658069 where: bonds (distance) C4'-P energy: -115.062 bonds (distance) P-C4' energy: -99.479 flat angles C4'-P-C4' energy: -127.112 flat angles P-C4'-P energy: -86.845 tors. eta vs tors. theta energy: -135.159 Dist. restrs. and SS energy: 10.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2728.055128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.055128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.746462 (E_RNA) where: Base-Base interactions energy: -1898.699 where: short stacking energy: -807.696 Base-Backbone interact. energy: -0.860 local terms energy: -831.186716 where: bonds (distance) C4'-P energy: -133.374 bonds (distance) P-C4' energy: -161.955 flat angles C4'-P-C4' energy: -178.193 flat angles P-C4'-P energy: -122.186 tors. eta vs tors. theta energy: -235.479 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2614.714285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2614.714285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2616.974469 (E_RNA) where: Base-Base interactions energy: -1818.083 where: short stacking energy: -771.399 Base-Backbone interact. energy: -1.851 local terms energy: -797.040496 where: bonds (distance) C4'-P energy: -155.360 bonds (distance) P-C4' energy: -141.943 flat angles C4'-P-C4' energy: -168.522 flat angles P-C4'-P energy: -119.453 tors. eta vs tors. theta energy: -211.762 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2518.218248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.218248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.044570 (E_RNA) where: Base-Base interactions energy: -1744.464 where: short stacking energy: -735.810 Base-Backbone interact. energy: -6.401 local terms energy: -772.179752 where: bonds (distance) C4'-P energy: -124.764 bonds (distance) P-C4' energy: -149.382 flat angles C4'-P-C4' energy: -168.797 flat angles P-C4'-P energy: -120.910 tors. eta vs tors. theta energy: -208.327 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -2451.170827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2451.170827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2454.064184 (E_RNA) where: Base-Base interactions energy: -1714.693 where: short stacking energy: -703.319 Base-Backbone interact. energy: -5.958 local terms energy: -733.412653 where: bonds (distance) C4'-P energy: -130.705 bonds (distance) P-C4' energy: -126.248 flat angles C4'-P-C4' energy: -158.077 flat angles P-C4'-P energy: -96.752 tors. eta vs tors. theta energy: -221.630 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -2357.997477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2357.997477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2360.000365 (E_RNA) where: Base-Base interactions energy: -1631.016 where: short stacking energy: -690.392 Base-Backbone interact. energy: -2.832 local terms energy: -726.153170 where: bonds (distance) C4'-P energy: -143.871 bonds (distance) P-C4' energy: -123.555 flat angles C4'-P-C4' energy: -162.534 flat angles P-C4'-P energy: -96.282 tors. eta vs tors. theta energy: -199.912 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: 6, replica: 5 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -2250.202584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2250.202584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2252.523667 (E_RNA) where: Base-Base interactions energy: -1561.411 where: short stacking energy: -671.340 Base-Backbone interact. energy: -2.211 local terms energy: -688.901280 where: bonds (distance) C4'-P energy: -136.788 bonds (distance) P-C4' energy: -126.880 flat angles C4'-P-C4' energy: -148.920 flat angles P-C4'-P energy: -95.392 tors. eta vs tors. theta energy: -180.921 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: 7, replica: 10 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -2158.894934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.894934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.983611 (E_RNA) where: Base-Base interactions energy: -1532.429 where: short stacking energy: -615.213 Base-Backbone interact. energy: -4.478 local terms energy: -624.076473 where: bonds (distance) C4'-P energy: -99.440 bonds (distance) P-C4' energy: -113.171 flat angles C4'-P-C4' energy: -130.735 flat angles P-C4'-P energy: -105.692 tors. eta vs tors. theta energy: -175.039 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -2081.014503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.014503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.812841 (E_RNA) where: Base-Base interactions energy: -1484.499 where: short stacking energy: -609.508 Base-Backbone interact. energy: 0.816 local terms energy: -601.129998 where: bonds (distance) C4'-P energy: -91.213 bonds (distance) P-C4' energy: -130.986 flat angles C4'-P-C4' energy: -142.325 flat angles P-C4'-P energy: -75.172 tors. eta vs tors. theta energy: -161.433 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: 9, replica: 9 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1946.452487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.452487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.965985 (E_RNA) where: Base-Base interactions energy: -1370.417 where: short stacking energy: -557.248 Base-Backbone interact. energy: -0.369 local terms energy: -582.179970 where: bonds (distance) C4'-P energy: -106.382 bonds (distance) P-C4' energy: -115.902 flat angles C4'-P-C4' energy: -124.108 flat angles P-C4'-P energy: -97.724 tors. eta vs tors. theta energy: -138.064 Dist. restrs. and SS energy: 6.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1865.580212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.580212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.765781 (E_RNA) where: Base-Base interactions energy: -1318.241 where: short stacking energy: -518.828 Base-Backbone interact. energy: -0.075 local terms energy: -550.448897 where: bonds (distance) C4'-P energy: -115.655 bonds (distance) P-C4' energy: -123.422 flat angles C4'-P-C4' energy: -110.151 flat angles P-C4'-P energy: -82.630 tors. eta vs tors. theta energy: -118.591 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2686.847870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.847870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.335088 (E_RNA) where: Base-Base interactions energy: -1872.196 where: short stacking energy: -755.760 Base-Backbone interact. energy: -5.844 local terms energy: -810.294973 where: bonds (distance) C4'-P energy: -146.130 bonds (distance) P-C4' energy: -150.357 flat angles C4'-P-C4' energy: -169.020 flat angles P-C4'-P energy: -118.354 tors. eta vs tors. theta energy: -226.434 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2644.006643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.006643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.651367 (E_RNA) where: Base-Base interactions energy: -1851.993 where: short stacking energy: -778.527 Base-Backbone interact. energy: -1.915 local terms energy: -791.742592 where: bonds (distance) C4'-P energy: -154.205 bonds (distance) P-C4' energy: -144.686 flat angles C4'-P-C4' energy: -163.828 flat angles P-C4'-P energy: -107.820 tors. eta vs tors. theta energy: -221.204 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2573.612657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.612657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.836997 (E_RNA) where: Base-Base interactions energy: -1769.297 where: short stacking energy: -758.288 Base-Backbone interact. energy: -1.599 local terms energy: -806.940584 where: bonds (distance) C4'-P energy: -144.898 bonds (distance) P-C4' energy: -154.728 flat angles C4'-P-C4' energy: -169.701 flat angles P-C4'-P energy: -107.829 tors. eta vs tors. theta energy: -229.785 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2412.053318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2412.053318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2413.870331 (E_RNA) where: Base-Base interactions energy: -1666.420 where: short stacking energy: -719.848 Base-Backbone interact. energy: -2.658 local terms energy: -744.792644 where: bonds (distance) C4'-P energy: -142.898 bonds (distance) P-C4' energy: -145.247 flat angles C4'-P-C4' energy: -150.708 flat angles P-C4'-P energy: -90.446 tors. eta vs tors. theta energy: -215.493 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -2297.071493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.071493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2298.848378 (E_RNA) where: Base-Base interactions energy: -1612.926 where: short stacking energy: -653.013 Base-Backbone interact. energy: -2.002 local terms energy: -683.920185 where: bonds (distance) C4'-P energy: -131.534 bonds (distance) P-C4' energy: -131.672 flat angles C4'-P-C4' energy: -143.396 flat angles P-C4'-P energy: -91.866 tors. eta vs tors. theta energy: -185.453 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -2235.758499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.758499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2239.024674 (E_RNA) where: Base-Base interactions energy: -1559.411 where: short stacking energy: -648.843 Base-Backbone interact. energy: -3.206 local terms energy: -676.407989 where: bonds (distance) C4'-P energy: -132.262 bonds (distance) P-C4' energy: -135.721 flat angles C4'-P-C4' energy: -155.158 flat angles P-C4'-P energy: -79.616 tors. eta vs tors. theta energy: -173.651 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -2154.275886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.275886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.680264 (E_RNA) where: Base-Base interactions energy: -1493.070 where: short stacking energy: -604.510 Base-Backbone interact. energy: -4.091 local terms energy: -659.518456 where: bonds (distance) C4'-P energy: -143.917 bonds (distance) P-C4' energy: -132.515 flat angles C4'-P-C4' energy: -141.709 flat angles P-C4'-P energy: -74.464 tors. eta vs tors. theta energy: -166.914 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -2113.437876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.437876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.683132 (E_RNA) where: Base-Base interactions energy: -1452.949 where: short stacking energy: -599.524 Base-Backbone interact. energy: -2.078 local terms energy: -661.656540 where: bonds (distance) C4'-P energy: -152.506 bonds (distance) P-C4' energy: -120.377 flat angles C4'-P-C4' energy: -138.430 flat angles P-C4'-P energy: -87.424 tors. eta vs tors. theta energy: -162.918 Dist. restrs. and SS energy: 3.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1946.571180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.571180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.759173 (E_RNA) where: Base-Base interactions energy: -1374.109 where: short stacking energy: -555.711 Base-Backbone interact. energy: -3.658 local terms energy: -573.992079 where: bonds (distance) C4'-P energy: -96.174 bonds (distance) P-C4' energy: -125.108 flat angles C4'-P-C4' energy: -141.401 flat angles P-C4'-P energy: -62.871 tors. eta vs tors. theta energy: -148.438 Dist. restrs. and SS energy: 5.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1893.461267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.461267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.742756 (E_RNA) where: Base-Base interactions energy: -1316.196 where: short stacking energy: -509.232 Base-Backbone interact. energy: 3.055 local terms energy: -586.602054 where: bonds (distance) C4'-P energy: -106.935 bonds (distance) P-C4' energy: -121.491 flat angles C4'-P-C4' energy: -139.430 flat angles P-C4'-P energy: -81.347 tors. eta vs tors. theta energy: -137.399 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: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2690.009266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.009266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.326679 (E_RNA) where: Base-Base interactions energy: -1868.365 where: short stacking energy: -761.092 Base-Backbone interact. energy: -3.515 local terms energy: -820.446390 where: bonds (distance) C4'-P energy: -155.360 bonds (distance) P-C4' energy: -145.195 flat angles C4'-P-C4' energy: -174.780 flat angles P-C4'-P energy: -116.575 tors. eta vs tors. theta energy: -228.536 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: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2619.136494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.136494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.471219 (E_RNA) where: Base-Base interactions energy: -1839.337 where: short stacking energy: -784.624 Base-Backbone interact. energy: -0.462 local terms energy: -780.671907 where: bonds (distance) C4'-P energy: -143.693 bonds (distance) P-C4' energy: -142.754 flat angles C4'-P-C4' energy: -170.623 flat angles P-C4'-P energy: -103.346 tors. eta vs tors. theta energy: -220.256 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2551.549478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2551.549478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.746732 (E_RNA) where: Base-Base interactions energy: -1772.788 where: short stacking energy: -741.312 Base-Backbone interact. energy: -4.529 local terms energy: -779.430184 where: bonds (distance) C4'-P energy: -135.269 bonds (distance) P-C4' energy: -146.636 flat angles C4'-P-C4' energy: -169.945 flat angles P-C4'-P energy: -105.334 tors. eta vs tors. theta energy: -222.246 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: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2389.427498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2389.427498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.632948 (E_RNA) where: Base-Base interactions energy: -1646.516 where: short stacking energy: -699.764 Base-Backbone interact. energy: -3.174 local terms energy: -742.943545 where: bonds (distance) C4'-P energy: -119.452 bonds (distance) P-C4' energy: -145.409 flat angles C4'-P-C4' energy: -166.240 flat angles P-C4'-P energy: -102.925 tors. eta vs tors. theta energy: -208.918 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -2337.484897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.484897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.845035 (E_RNA) where: Base-Base interactions energy: -1609.158 where: short stacking energy: -678.798 Base-Backbone interact. energy: -6.471 local terms energy: -724.216043 where: bonds (distance) C4'-P energy: -126.428 bonds (distance) P-C4' energy: -145.609 flat angles C4'-P-C4' energy: -153.926 flat angles P-C4'-P energy: -105.485 tors. eta vs tors. theta energy: -192.768 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -2219.288429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.288429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.407903 (E_RNA) where: Base-Base interactions energy: -1563.942 where: short stacking energy: -628.391 Base-Backbone interact. energy: 1.653 local terms energy: -660.118523 where: bonds (distance) C4'-P energy: -139.420 bonds (distance) P-C4' energy: -126.763 flat angles C4'-P-C4' energy: -141.718 flat angles P-C4'-P energy: -90.658 tors. eta vs tors. theta energy: -161.559 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -2189.073726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.073726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.862960 (E_RNA) where: Base-Base interactions energy: -1505.909 where: short stacking energy: -654.088 Base-Backbone interact. energy: -6.234 local terms energy: -681.720485 where: bonds (distance) C4'-P energy: -125.862 bonds (distance) P-C4' energy: -129.109 flat angles C4'-P-C4' energy: -153.068 flat angles P-C4'-P energy: -89.574 tors. eta vs tors. theta energy: -184.107 Dist. restrs. and SS energy: 4.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -2068.338938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.338938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.379499 (E_RNA) where: Base-Base interactions energy: -1434.511 where: short stacking energy: -614.990 Base-Backbone interact. energy: -0.405 local terms energy: -637.463762 where: bonds (distance) C4'-P energy: -120.775 bonds (distance) P-C4' energy: -126.621 flat angles C4'-P-C4' energy: -142.745 flat angles P-C4'-P energy: -79.158 tors. eta vs tors. theta energy: -168.165 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: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1943.029912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.029912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.442462 (E_RNA) where: Base-Base interactions energy: -1369.412 where: short stacking energy: -542.229 Base-Backbone interact. energy: 0.600 local terms energy: -576.630672 where: bonds (distance) C4'-P energy: -117.688 bonds (distance) P-C4' energy: -115.322 flat angles C4'-P-C4' energy: -148.581 flat angles P-C4'-P energy: -68.503 tors. eta vs tors. theta energy: -126.537 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1880.501142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.501142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.998640 (E_RNA) where: Base-Base interactions energy: -1333.513 where: short stacking energy: -557.125 Base-Backbone interact. energy: 3.054 local terms energy: -554.539752 where: bonds (distance) C4'-P energy: -97.035 bonds (distance) P-C4' energy: -107.525 flat angles C4'-P-C4' energy: -122.705 flat angles P-C4'-P energy: -97.940 tors. eta vs tors. theta energy: -129.335 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: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2681.754299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2681.754299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2683.418781 (E_RNA) where: Base-Base interactions energy: -1853.953 where: short stacking energy: -782.946 Base-Backbone interact. energy: -2.571 local terms energy: -826.894507 where: bonds (distance) C4'-P energy: -141.712 bonds (distance) P-C4' energy: -163.225 flat angles C4'-P-C4' energy: -177.773 flat angles P-C4'-P energy: -121.779 tors. eta vs tors. theta energy: -222.405 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2604.426488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.426488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.492068 (E_RNA) where: Base-Base interactions energy: -1802.449 where: short stacking energy: -776.910 Base-Backbone interact. energy: -5.985 local terms energy: -799.057912 where: bonds (distance) C4'-P energy: -133.099 bonds (distance) P-C4' energy: -159.733 flat angles C4'-P-C4' energy: -164.685 flat angles P-C4'-P energy: -109.808 tors. eta vs tors. theta energy: -231.734 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: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2562.653322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.653322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.948684 (E_RNA) where: Base-Base interactions energy: -1790.378 where: short stacking energy: -759.687 Base-Backbone interact. energy: -9.559 local terms energy: -767.011651 where: bonds (distance) C4'-P energy: -153.030 bonds (distance) P-C4' energy: -139.398 flat angles C4'-P-C4' energy: -161.193 flat angles P-C4'-P energy: -97.941 tors. eta vs tors. theta energy: -215.449 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: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2402.646336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2402.646336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2403.971025 (E_RNA) where: Base-Base interactions energy: -1657.759 where: short stacking energy: -689.199 Base-Backbone interact. energy: 0.953 local terms energy: -747.165387 where: bonds (distance) C4'-P energy: -142.679 bonds (distance) P-C4' energy: -131.875 flat angles C4'-P-C4' energy: -157.036 flat angles P-C4'-P energy: -112.200 tors. eta vs tors. theta energy: -203.376 Dist. restrs. and SS energy: 1.325 (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: 415 Temperature: 1.100000 Total energy: -2363.162390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.162390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.656156 (E_RNA) where: Base-Base interactions energy: -1640.548 where: short stacking energy: -676.715 Base-Backbone interact. energy: -3.342 local terms energy: -721.766848 where: bonds (distance) C4'-P energy: -136.799 bonds (distance) P-C4' energy: -127.219 flat angles C4'-P-C4' energy: -160.907 flat angles P-C4'-P energy: -108.799 tors. eta vs tors. theta energy: -188.042 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -2240.340335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2240.340335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.295632 (E_RNA) where: Base-Base interactions energy: -1574.784 where: short stacking energy: -656.312 Base-Backbone interact. energy: -3.726 local terms energy: -663.785101 where: bonds (distance) C4'-P energy: -103.148 bonds (distance) P-C4' energy: -140.468 flat angles C4'-P-C4' energy: -166.939 flat angles P-C4'-P energy: -81.477 tors. eta vs tors. theta energy: -171.753 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -2178.182791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2178.182791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.057894 (E_RNA) where: Base-Base interactions energy: -1530.153 where: short stacking energy: -635.109 Base-Backbone interact. energy: -2.227 local terms energy: -648.677918 where: bonds (distance) C4'-P energy: -119.017 bonds (distance) P-C4' energy: -132.778 flat angles C4'-P-C4' energy: -136.521 flat angles P-C4'-P energy: -85.514 tors. eta vs tors. theta energy: -174.849 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: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -2049.876393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.876393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.950891 (E_RNA) where: Base-Base interactions energy: -1399.379 where: short stacking energy: -593.704 Base-Backbone interact. energy: -0.157 local terms energy: -653.414679 where: bonds (distance) C4'-P energy: -127.770 bonds (distance) P-C4' energy: -134.389 flat angles C4'-P-C4' energy: -153.575 flat angles P-C4'-P energy: -84.979 tors. eta vs tors. theta energy: -152.702 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1980.881609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.881609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.708754 (E_RNA) where: Base-Base interactions energy: -1399.090 where: short stacking energy: -574.290 Base-Backbone interact. energy: 5.359 local terms energy: -592.977216 where: bonds (distance) C4'-P energy: -109.817 bonds (distance) P-C4' energy: -118.575 flat angles C4'-P-C4' energy: -136.939 flat angles P-C4'-P energy: -86.741 tors. eta vs tors. theta energy: -140.906 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: 10, replica: 3 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1850.588862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.588862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.477926 (E_RNA) where: Base-Base interactions energy: -1310.264 where: short stacking energy: -537.221 Base-Backbone interact. energy: -1.224 local terms energy: -541.989448 where: bonds (distance) C4'-P energy: -99.750 bonds (distance) P-C4' energy: -116.944 flat angles C4'-P-C4' energy: -122.973 flat angles P-C4'-P energy: -71.720 tors. eta vs tors. theta energy: -130.602 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: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2697.094063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.094063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.007566 (E_RNA) where: Base-Base interactions energy: -1866.789 where: short stacking energy: -800.532 Base-Backbone interact. energy: -4.902 local terms energy: -828.317052 where: bonds (distance) C4'-P energy: -170.093 bonds (distance) P-C4' energy: -148.858 flat angles C4'-P-C4' energy: -167.211 flat angles P-C4'-P energy: -118.955 tors. eta vs tors. theta energy: -223.201 Dist. restrs. and SS energy: 2.914 (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: 416 Temperature: 0.950000 Total energy: -2633.983959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.983959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.496774 (E_RNA) where: Base-Base interactions energy: -1843.907 where: short stacking energy: -766.880 Base-Backbone interact. energy: -2.405 local terms energy: -789.184909 where: bonds (distance) C4'-P energy: -159.405 bonds (distance) P-C4' energy: -138.924 flat angles C4'-P-C4' energy: -165.075 flat angles P-C4'-P energy: -104.601 tors. eta vs tors. theta energy: -221.180 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2541.638996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.638996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.070390 (E_RNA) where: Base-Base interactions energy: -1738.248 where: short stacking energy: -733.796 Base-Backbone interact. energy: -3.576 local terms energy: -805.246106 where: bonds (distance) C4'-P energy: -145.755 bonds (distance) P-C4' energy: -140.385 flat angles C4'-P-C4' energy: -171.420 flat angles P-C4'-P energy: -116.536 tors. eta vs tors. theta energy: -231.149 Dist. restrs. and SS energy: 5.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -2390.352347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2390.352347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2392.330499 (E_RNA) where: Base-Base interactions energy: -1660.748 where: short stacking energy: -691.620 Base-Backbone interact. energy: -3.820 local terms energy: -727.762532 where: bonds (distance) C4'-P energy: -125.439 bonds (distance) P-C4' energy: -123.600 flat angles C4'-P-C4' energy: -166.652 flat angles P-C4'-P energy: -105.631 tors. eta vs tors. theta energy: -206.441 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -2404.198122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.198122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.105997 (E_RNA) where: Base-Base interactions energy: -1685.959 where: short stacking energy: -693.751 Base-Backbone interact. energy: -3.144 local terms energy: -717.003232 where: bonds (distance) C4'-P energy: -125.401 bonds (distance) P-C4' energy: -136.457 flat angles C4'-P-C4' energy: -145.870 flat angles P-C4'-P energy: -101.935 tors. eta vs tors. theta energy: -207.341 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -2266.235413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.235413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.957742 (E_RNA) where: Base-Base interactions energy: -1602.206 where: short stacking energy: -653.876 Base-Backbone interact. energy: -3.640 local terms energy: -662.111140 where: bonds (distance) C4'-P energy: -136.738 bonds (distance) P-C4' energy: -121.018 flat angles C4'-P-C4' energy: -144.005 flat angles P-C4'-P energy: -83.872 tors. eta vs tors. theta energy: -176.478 Dist. restrs. and SS energy: 1.722 (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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -2153.085035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2153.085035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.321327 (E_RNA) where: Base-Base interactions energy: -1471.858 where: short stacking energy: -621.471 Base-Backbone interact. energy: 0.599 local terms energy: -685.062400 where: bonds (distance) C4'-P energy: -134.764 bonds (distance) P-C4' energy: -135.376 flat angles C4'-P-C4' energy: -143.843 flat angles P-C4'-P energy: -86.605 tors. eta vs tors. theta energy: -184.474 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -2046.699565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.699565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.139209 (E_RNA) where: Base-Base interactions energy: -1425.015 where: short stacking energy: -588.969 Base-Backbone interact. energy: 0.321 local terms energy: -625.444922 where: bonds (distance) C4'-P energy: -125.827 bonds (distance) P-C4' energy: -117.435 flat angles C4'-P-C4' energy: -130.745 flat angles P-C4'-P energy: -102.328 tors. eta vs tors. theta energy: -149.110 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: 9, replica: 9 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1988.907615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.907615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.973645 (E_RNA) where: Base-Base interactions energy: -1400.307 where: short stacking energy: -575.252 Base-Backbone interact. energy: -3.887 local terms energy: -589.779281 where: bonds (distance) C4'-P energy: -88.618 bonds (distance) P-C4' energy: -135.734 flat angles C4'-P-C4' energy: -117.837 flat angles P-C4'-P energy: -86.772 tors. eta vs tors. theta energy: -160.818 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1866.488298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.488298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.131612 (E_RNA) where: Base-Base interactions energy: -1339.012 where: short stacking energy: -538.738 Base-Backbone interact. energy: -2.512 local terms energy: -528.607916 where: bonds (distance) C4'-P energy: -106.408 bonds (distance) P-C4' energy: -90.947 flat angles C4'-P-C4' energy: -142.514 flat angles P-C4'-P energy: -56.719 tors. eta vs tors. theta energy: -132.020 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: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2687.686750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.686750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.474296 (E_RNA) where: Base-Base interactions energy: -1889.443 where: short stacking energy: -805.700 Base-Backbone interact. energy: -1.896 local terms energy: -798.135076 where: bonds (distance) C4'-P energy: -150.784 bonds (distance) P-C4' energy: -151.682 flat angles C4'-P-C4' energy: -153.850 flat angles P-C4'-P energy: -116.867 tors. eta vs tors. theta energy: -224.953 Dist. restrs. and SS energy: 1.788 (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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2625.201693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2625.201693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.778878 (E_RNA) where: Base-Base interactions energy: -1850.705 where: short stacking energy: -782.299 Base-Backbone interact. energy: -5.577 local terms energy: -772.497246 where: bonds (distance) C4'-P energy: -123.407 bonds (distance) P-C4' energy: -145.078 flat angles C4'-P-C4' energy: -170.981 flat angles P-C4'-P energy: -112.182 tors. eta vs tors. theta energy: -220.848 Dist. restrs. and SS energy: 3.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2515.632372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.632372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.917825 (E_RNA) where: Base-Base interactions energy: -1785.683 where: short stacking energy: -748.229 Base-Backbone interact. energy: 7.083 local terms energy: -741.317903 where: bonds (distance) C4'-P energy: -139.530 bonds (distance) P-C4' energy: -135.897 flat angles C4'-P-C4' energy: -149.973 flat angles P-C4'-P energy: -106.864 tors. eta vs tors. theta energy: -209.055 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2427.465917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.465917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2429.084448 (E_RNA) where: Base-Base interactions energy: -1695.926 where: short stacking energy: -713.933 Base-Backbone interact. energy: -5.408 local terms energy: -727.749610 where: bonds (distance) C4'-P energy: -135.748 bonds (distance) P-C4' energy: -134.682 flat angles C4'-P-C4' energy: -165.109 flat angles P-C4'-P energy: -87.096 tors. eta vs tors. theta energy: -205.114 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -2326.272729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2326.272729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.069749 (E_RNA) where: Base-Base interactions energy: -1599.671 where: short stacking energy: -669.905 Base-Backbone interact. energy: -4.824 local terms energy: -725.575409 where: bonds (distance) C4'-P energy: -144.927 bonds (distance) P-C4' energy: -132.514 flat angles C4'-P-C4' energy: -157.435 flat angles P-C4'-P energy: -96.972 tors. eta vs tors. theta energy: -193.728 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: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -2266.562139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.562139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.405192 (E_RNA) where: Base-Base interactions energy: -1593.480 where: short stacking energy: -677.672 Base-Backbone interact. energy: -0.393 local terms energy: -674.531984 where: bonds (distance) C4'-P energy: -107.167 bonds (distance) P-C4' energy: -129.461 flat angles C4'-P-C4' energy: -148.673 flat angles P-C4'-P energy: -100.031 tors. eta vs tors. theta energy: -189.200 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: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -2137.752672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.752672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.856730 (E_RNA) where: Base-Base interactions energy: -1490.512 where: short stacking energy: -616.951 Base-Backbone interact. energy: -1.762 local terms energy: -647.582698 where: bonds (distance) C4'-P energy: -113.648 bonds (distance) P-C4' energy: -141.663 flat angles C4'-P-C4' energy: -148.529 flat angles P-C4'-P energy: -83.980 tors. eta vs tors. theta energy: -159.762 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: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -2036.174084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.174084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.920456 (E_RNA) where: Base-Base interactions energy: -1429.174 where: short stacking energy: -597.141 Base-Backbone interact. energy: -3.588 local terms energy: -611.158564 where: bonds (distance) C4'-P energy: -114.906 bonds (distance) P-C4' energy: -117.182 flat angles C4'-P-C4' energy: -142.532 flat angles P-C4'-P energy: -85.314 tors. eta vs tors. theta energy: -151.225 Dist. restrs. and SS energy: 7.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1983.401599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.401599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.147357 (E_RNA) where: Base-Base interactions energy: -1403.950 where: short stacking energy: -572.433 Base-Backbone interact. energy: -3.541 local terms energy: -581.656162 where: bonds (distance) C4'-P energy: -109.605 bonds (distance) P-C4' energy: -115.324 flat angles C4'-P-C4' energy: -138.797 flat angles P-C4'-P energy: -72.852 tors. eta vs tors. theta energy: -145.078 Dist. restrs. and SS energy: 5.746 (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: 417 Temperature: 1.350000 Total energy: -1911.975637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.975637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.883764 (E_RNA) where: Base-Base interactions energy: -1371.696 where: short stacking energy: -546.122 Base-Backbone interact. energy: -2.211 local terms energy: -544.976317 where: bonds (distance) C4'-P energy: -102.615 bonds (distance) P-C4' energy: -89.203 flat angles C4'-P-C4' energy: -133.031 flat angles P-C4'-P energy: -77.658 tors. eta vs tors. theta energy: -142.469 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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2699.435856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2699.435856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.710074 (E_RNA) where: Base-Base interactions energy: -1884.170 where: short stacking energy: -786.277 Base-Backbone interact. energy: -2.859 local terms energy: -814.681105 where: bonds (distance) C4'-P energy: -149.143 bonds (distance) P-C4' energy: -147.549 flat angles C4'-P-C4' energy: -182.829 flat angles P-C4'-P energy: -112.931 tors. eta vs tors. theta energy: -222.229 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2601.223208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2601.223208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2603.404440 (E_RNA) where: Base-Base interactions energy: -1823.232 where: short stacking energy: -741.257 Base-Backbone interact. energy: -4.122 local terms energy: -776.049952 where: bonds (distance) C4'-P energy: -151.241 bonds (distance) P-C4' energy: -133.583 flat angles C4'-P-C4' energy: -169.089 flat angles P-C4'-P energy: -111.370 tors. eta vs tors. theta energy: -210.767 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2537.371833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.371833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2540.759779 (E_RNA) where: Base-Base interactions energy: -1786.504 where: short stacking energy: -738.520 Base-Backbone interact. energy: -6.605 local terms energy: -747.651197 where: bonds (distance) C4'-P energy: -129.181 bonds (distance) P-C4' energy: -135.231 flat angles C4'-P-C4' energy: -167.716 flat angles P-C4'-P energy: -100.853 tors. eta vs tors. theta energy: -214.669 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: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -2457.481126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.481126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.648832 (E_RNA) where: Base-Base interactions energy: -1711.161 where: short stacking energy: -740.636 Base-Backbone interact. energy: 0.471 local terms energy: -749.958003 where: bonds (distance) C4'-P energy: -127.129 bonds (distance) P-C4' energy: -122.657 flat angles C4'-P-C4' energy: -165.926 flat angles P-C4'-P energy: -112.850 tors. eta vs tors. theta energy: -221.396 Dist. restrs. and SS energy: 3.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -2365.822107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2365.822107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.070937 (E_RNA) where: Base-Base interactions energy: -1662.163 where: short stacking energy: -702.013 Base-Backbone interact. energy: -3.138 local terms energy: -702.769769 where: bonds (distance) C4'-P energy: -124.992 bonds (distance) P-C4' energy: -127.470 flat angles C4'-P-C4' energy: -153.540 flat angles P-C4'-P energy: -100.115 tors. eta vs tors. theta energy: -196.652 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: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -2273.307382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2273.307382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2275.444578 (E_RNA) where: Base-Base interactions energy: -1569.907 where: short stacking energy: -688.929 Base-Backbone interact. energy: 0.258 local terms energy: -705.795405 where: bonds (distance) C4'-P energy: -128.396 bonds (distance) P-C4' energy: -118.120 flat angles C4'-P-C4' energy: -153.749 flat angles P-C4'-P energy: -86.013 tors. eta vs tors. theta energy: -219.517 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: 7, replica: 10 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -2132.368174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.368174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.541216 (E_RNA) where: Base-Base interactions energy: -1490.546 where: short stacking energy: -599.741 Base-Backbone interact. energy: -2.473 local terms energy: -641.522159 where: bonds (distance) C4'-P energy: -103.622 bonds (distance) P-C4' energy: -131.283 flat angles C4'-P-C4' energy: -147.914 flat angles P-C4'-P energy: -91.671 tors. eta vs tors. theta energy: -167.032 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -2064.884488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.884488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.091244 (E_RNA) where: Base-Base interactions energy: -1430.462 where: short stacking energy: -610.833 Base-Backbone interact. energy: 1.712 local terms energy: -641.341187 where: bonds (distance) C4'-P energy: -123.318 bonds (distance) P-C4' energy: -135.542 flat angles C4'-P-C4' energy: -122.466 flat angles P-C4'-P energy: -91.903 tors. eta vs tors. theta energy: -168.112 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: 9, replica: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1955.469167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.469167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.152220 (E_RNA) where: Base-Base interactions energy: -1343.159 where: short stacking energy: -518.414 Base-Backbone interact. energy: -1.845 local terms energy: -612.148288 where: bonds (distance) C4'-P energy: -103.019 bonds (distance) P-C4' energy: -149.058 flat angles C4'-P-C4' energy: -137.225 flat angles P-C4'-P energy: -84.060 tors. eta vs tors. theta energy: -138.788 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: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1890.810729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.810729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.019341 (E_RNA) where: Base-Base interactions energy: -1331.134 where: short stacking energy: -512.748 Base-Backbone interact. energy: 0.132 local terms energy: -563.017745 where: bonds (distance) C4'-P energy: -112.489 bonds (distance) P-C4' energy: -107.031 flat angles C4'-P-C4' energy: -131.138 flat angles P-C4'-P energy: -78.080 tors. eta vs tors. theta energy: -134.280 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2689.870416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.870416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.007784 (E_RNA) where: Base-Base interactions energy: -1879.614 where: short stacking energy: -778.875 Base-Backbone interact. energy: -3.080 local terms energy: -808.313837 where: bonds (distance) C4'-P energy: -142.808 bonds (distance) P-C4' energy: -147.137 flat angles C4'-P-C4' energy: -170.476 flat angles P-C4'-P energy: -116.727 tors. eta vs tors. theta energy: -231.165 Dist. restrs. and SS energy: 1.137 (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: 419 Temperature: 0.950000 Total energy: -2670.075788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2670.075788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2671.530578 (E_RNA) where: Base-Base interactions energy: -1863.290 where: short stacking energy: -771.228 Base-Backbone interact. energy: -3.400 local terms energy: -804.840514 where: bonds (distance) C4'-P energy: -154.563 bonds (distance) P-C4' energy: -141.311 flat angles C4'-P-C4' energy: -174.489 flat angles P-C4'-P energy: -105.901 tors. eta vs tors. theta energy: -228.577 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2548.084050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2548.084050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2553.078050 (E_RNA) where: Base-Base interactions energy: -1773.749 where: short stacking energy: -753.302 Base-Backbone interact. energy: -6.826 local terms energy: -772.503226 where: bonds (distance) C4'-P energy: -131.484 bonds (distance) P-C4' energy: -143.591 flat angles C4'-P-C4' energy: -166.242 flat angles P-C4'-P energy: -100.055 tors. eta vs tors. theta energy: -231.131 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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -2513.012577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.012577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.104171 (E_RNA) where: Base-Base interactions energy: -1745.554 where: short stacking energy: -726.699 Base-Backbone interact. energy: -4.391 local terms energy: -765.158814 where: bonds (distance) C4'-P energy: -149.385 bonds (distance) P-C4' energy: -142.211 flat angles C4'-P-C4' energy: -153.307 flat angles P-C4'-P energy: -111.108 tors. eta vs tors. theta energy: -209.148 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -2366.119102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2366.119102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2368.619764 (E_RNA) where: Base-Base interactions energy: -1664.258 where: short stacking energy: -705.115 Base-Backbone interact. energy: 0.079 local terms energy: -704.441563 where: bonds (distance) C4'-P energy: -130.705 bonds (distance) P-C4' energy: -121.539 flat angles C4'-P-C4' energy: -148.581 flat angles P-C4'-P energy: -104.569 tors. eta vs tors. theta energy: -199.047 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: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -2217.630089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.630089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.919118 (E_RNA) where: Base-Base interactions energy: -1538.329 where: short stacking energy: -611.433 Base-Backbone interact. energy: -1.362 local terms energy: -679.228368 where: bonds (distance) C4'-P energy: -117.241 bonds (distance) P-C4' energy: -127.051 flat angles C4'-P-C4' energy: -152.066 flat angles P-C4'-P energy: -107.674 tors. eta vs tors. theta energy: -175.196 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -2141.992938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.992938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.769770 (E_RNA) where: Base-Base interactions energy: -1498.117 where: short stacking energy: -614.641 Base-Backbone interact. energy: -1.306 local terms energy: -644.347023 where: bonds (distance) C4'-P energy: -106.950 bonds (distance) P-C4' energy: -133.431 flat angles C4'-P-C4' energy: -158.434 flat angles P-C4'-P energy: -72.751 tors. eta vs tors. theta energy: -172.780 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -2052.448933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.448933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.703525 (E_RNA) where: Base-Base interactions energy: -1441.009 where: short stacking energy: -591.504 Base-Backbone interact. energy: -2.885 local terms energy: -613.810059 where: bonds (distance) C4'-P energy: -99.837 bonds (distance) P-C4' energy: -124.317 flat angles C4'-P-C4' energy: -139.502 flat angles P-C4'-P energy: -88.826 tors. eta vs tors. theta energy: -161.327 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: 9, replica: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1983.266997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.266997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.085751 (E_RNA) where: Base-Base interactions energy: -1413.273 where: short stacking energy: -552.842 Base-Backbone interact. energy: -0.273 local terms energy: -572.539474 where: bonds (distance) C4'-P energy: -106.693 bonds (distance) P-C4' energy: -131.363 flat angles C4'-P-C4' energy: -122.197 flat angles P-C4'-P energy: -75.786 tors. eta vs tors. theta energy: -136.500 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: 10, replica: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1912.073591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.073591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.802809 (E_RNA) where: Base-Base interactions energy: -1350.381 where: short stacking energy: -549.364 Base-Backbone interact. energy: -3.682 local terms energy: -562.739578 where: bonds (distance) C4'-P energy: -125.067 bonds (distance) P-C4' energy: -104.384 flat angles C4'-P-C4' energy: -121.639 flat angles P-C4'-P energy: -72.904 tors. eta vs tors. theta energy: -138.745 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2671.748578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.748578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.335109 (E_RNA) where: Base-Base interactions energy: -1878.603 where: short stacking energy: -797.197 Base-Backbone interact. energy: -2.514 local terms energy: -792.218078 where: bonds (distance) C4'-P energy: -136.389 bonds (distance) P-C4' energy: -136.281 flat angles C4'-P-C4' energy: -176.247 flat angles P-C4'-P energy: -124.859 tors. eta vs tors. theta energy: -218.443 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: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2631.884237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2631.884237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.224997 (E_RNA) where: Base-Base interactions energy: -1800.623 where: short stacking energy: -754.061 Base-Backbone interact. energy: -1.855 local terms energy: -831.747068 where: bonds (distance) C4'-P energy: -147.722 bonds (distance) P-C4' energy: -168.750 flat angles C4'-P-C4' energy: -174.193 flat angles P-C4'-P energy: -115.521 tors. eta vs tors. theta energy: -225.562 Dist. restrs. and SS energy: 2.341 (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: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2538.043402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2538.043402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.782972 (E_RNA) where: Base-Base interactions energy: -1800.939 where: short stacking energy: -767.897 Base-Backbone interact. energy: -5.304 local terms energy: -737.540507 where: bonds (distance) C4'-P energy: -128.069 bonds (distance) P-C4' energy: -137.890 flat angles C4'-P-C4' energy: -165.712 flat angles P-C4'-P energy: -101.266 tors. eta vs tors. theta energy: -204.603 Dist. restrs. and SS energy: 5.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2437.160456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.160456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2439.587349 (E_RNA) where: Base-Base interactions energy: -1723.818 where: short stacking energy: -695.040 Base-Backbone interact. energy: 1.766 local terms energy: -717.535232 where: bonds (distance) C4'-P energy: -134.860 bonds (distance) P-C4' energy: -132.530 flat angles C4'-P-C4' energy: -157.868 flat angles P-C4'-P energy: -96.644 tors. eta vs tors. theta energy: -195.633 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -2316.889887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.889887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2319.119669 (E_RNA) where: Base-Base interactions energy: -1601.624 where: short stacking energy: -646.838 Base-Backbone interact. energy: -1.954 local terms energy: -715.541380 where: bonds (distance) C4'-P energy: -132.219 bonds (distance) P-C4' energy: -126.491 flat angles C4'-P-C4' energy: -158.780 flat angles P-C4'-P energy: -111.983 tors. eta vs tors. theta energy: -186.069 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -2238.026019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.026019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2242.119939 (E_RNA) where: Base-Base interactions energy: -1581.055 where: short stacking energy: -636.333 Base-Backbone interact. energy: -1.101 local terms energy: -659.963184 where: bonds (distance) C4'-P energy: -109.988 bonds (distance) P-C4' energy: -132.125 flat angles C4'-P-C4' energy: -162.878 flat angles P-C4'-P energy: -81.306 tors. eta vs tors. theta energy: -173.667 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -2136.250730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.250730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.609390 (E_RNA) where: Base-Base interactions energy: -1450.524 where: short stacking energy: -628.544 Base-Backbone interact. energy: -3.578 local terms energy: -685.507588 where: bonds (distance) C4'-P energy: -122.814 bonds (distance) P-C4' energy: -129.720 flat angles C4'-P-C4' energy: -158.047 flat angles P-C4'-P energy: -101.661 tors. eta vs tors. theta energy: -173.266 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: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -2033.301373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.301373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.369794 (E_RNA) where: Base-Base interactions energy: -1375.864 where: short stacking energy: -580.242 Base-Backbone interact. energy: -3.333 local terms energy: -658.172124 where: bonds (distance) C4'-P energy: -125.282 bonds (distance) P-C4' energy: -129.714 flat angles C4'-P-C4' energy: -140.586 flat angles P-C4'-P energy: -104.237 tors. eta vs tors. theta energy: -158.353 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1975.058866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.058866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.402196 (E_RNA) where: Base-Base interactions energy: -1385.244 where: short stacking energy: -540.136 Base-Backbone interact. energy: -3.458 local terms energy: -588.700915 where: bonds (distance) C4'-P energy: -113.353 bonds (distance) P-C4' energy: -145.713 flat angles C4'-P-C4' energy: -114.762 flat angles P-C4'-P energy: -74.348 tors. eta vs tors. theta energy: -140.525 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: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -1873.309691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.309691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.820332 (E_RNA) where: Base-Base interactions energy: -1312.569 where: short stacking energy: -523.838 Base-Backbone interact. energy: -3.875 local terms energy: -561.376418 where: bonds (distance) C4'-P energy: -105.265 bonds (distance) P-C4' energy: -111.508 flat angles C4'-P-C4' energy: -135.383 flat angles P-C4'-P energy: -75.472 tors. eta vs tors. theta energy: -133.748 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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2691.755317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.755317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2693.977773 (E_RNA) where: Base-Base interactions energy: -1868.817 where: short stacking energy: -791.582 Base-Backbone interact. energy: -5.703 local terms energy: -819.457346 where: bonds (distance) C4'-P energy: -133.026 bonds (distance) P-C4' energy: -163.579 flat angles C4'-P-C4' energy: -177.274 flat angles P-C4'-P energy: -117.744 tors. eta vs tors. theta energy: -227.835 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: 4 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2634.684441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2634.684441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2636.941051 (E_RNA) where: Base-Base interactions energy: -1839.637 where: short stacking energy: -775.876 Base-Backbone interact. energy: 0.887 local terms energy: -798.191617 where: bonds (distance) C4'-P energy: -148.630 bonds (distance) P-C4' energy: -133.934 flat angles C4'-P-C4' energy: -167.470 flat angles P-C4'-P energy: -122.481 tors. eta vs tors. theta energy: -225.675 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2541.061705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2541.061705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2545.988329 (E_RNA) where: Base-Base interactions energy: -1779.288 where: short stacking energy: -737.253 Base-Backbone interact. energy: -4.112 local terms energy: -762.587530 where: bonds (distance) C4'-P energy: -144.200 bonds (distance) P-C4' energy: -142.408 flat angles C4'-P-C4' energy: -157.861 flat angles P-C4'-P energy: -103.033 tors. eta vs tors. theta energy: -215.085 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -2502.786473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2502.786473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.514479 (E_RNA) where: Base-Base interactions energy: -1750.764 where: short stacking energy: -714.519 Base-Backbone interact. energy: -0.390 local terms energy: -754.360954 where: bonds (distance) C4'-P energy: -132.318 bonds (distance) P-C4' energy: -130.696 flat angles C4'-P-C4' energy: -154.672 flat angles P-C4'-P energy: -123.131 tors. eta vs tors. theta energy: -213.545 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: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -2334.179107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2334.179107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2337.073176 (E_RNA) where: Base-Base interactions energy: -1641.571 where: short stacking energy: -676.267 Base-Backbone interact. energy: -6.043 local terms energy: -689.459086 where: bonds (distance) C4'-P energy: -116.950 bonds (distance) P-C4' energy: -113.866 flat angles C4'-P-C4' energy: -157.367 flat angles P-C4'-P energy: -99.823 tors. eta vs tors. theta energy: -201.454 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -2252.113570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.113570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.386582 (E_RNA) where: Base-Base interactions energy: -1559.708 where: short stacking energy: -676.051 Base-Backbone interact. energy: -2.025 local terms energy: -692.653252 where: bonds (distance) C4'-P energy: -124.387 bonds (distance) P-C4' energy: -123.774 flat angles C4'-P-C4' energy: -146.710 flat angles P-C4'-P energy: -100.501 tors. eta vs tors. theta energy: -197.281 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: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -2117.214017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.214017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.920798 (E_RNA) where: Base-Base interactions energy: -1511.817 where: short stacking energy: -614.320 Base-Backbone interact. energy: 1.203 local terms energy: -610.306806 where: bonds (distance) C4'-P energy: -99.168 bonds (distance) P-C4' energy: -127.004 flat angles C4'-P-C4' energy: -131.730 flat angles P-C4'-P energy: -88.035 tors. eta vs tors. theta energy: -164.370 Dist. restrs. and SS energy: 3.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -2031.266758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.266758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.186889 (E_RNA) where: Base-Base interactions energy: -1410.600 where: short stacking energy: -566.460 Base-Backbone interact. energy: -0.425 local terms energy: -623.162056 where: bonds (distance) C4'-P energy: -117.245 bonds (distance) P-C4' energy: -142.029 flat angles C4'-P-C4' energy: -130.906 flat angles P-C4'-P energy: -88.653 tors. eta vs tors. theta energy: -144.329 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: 9, replica: 3 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1942.519490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.519490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.505946 (E_RNA) where: Base-Base interactions energy: -1375.019 where: short stacking energy: -531.239 Base-Backbone interact. energy: 0.775 local terms energy: -571.261933 where: bonds (distance) C4'-P energy: -110.531 bonds (distance) P-C4' energy: -110.270 flat angles C4'-P-C4' energy: -129.500 flat angles P-C4'-P energy: -78.702 tors. eta vs tors. theta energy: -142.259 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: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1882.217032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.217032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.310643 (E_RNA) where: Base-Base interactions energy: -1330.667 where: short stacking energy: -534.921 Base-Backbone interact. energy: -4.631 local terms energy: -549.012054 where: bonds (distance) C4'-P energy: -100.287 bonds (distance) P-C4' energy: -108.370 flat angles C4'-P-C4' energy: -133.942 flat angles P-C4'-P energy: -68.616 tors. eta vs tors. theta energy: -137.797 Dist. restrs. and SS energy: 2.094 (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: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2672.366260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.366260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.091119 (E_RNA) where: Base-Base interactions energy: -1864.672 where: short stacking energy: -800.594 Base-Backbone interact. energy: -1.460 local terms energy: -807.959350 where: bonds (distance) C4'-P energy: -152.334 bonds (distance) P-C4' energy: -157.718 flat angles C4'-P-C4' energy: -173.588 flat angles P-C4'-P energy: -107.949 tors. eta vs tors. theta energy: -216.370 Dist. restrs. and SS energy: 1.725 (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: 4 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2619.714842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2619.714842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2621.088699 (E_RNA) where: Base-Base interactions energy: -1834.370 where: short stacking energy: -760.896 Base-Backbone interact. energy: -6.442 local terms energy: -780.275778 where: bonds (distance) C4'-P energy: -150.373 bonds (distance) P-C4' energy: -123.818 flat angles C4'-P-C4' energy: -166.237 flat angles P-C4'-P energy: -118.160 tors. eta vs tors. theta energy: -221.688 Dist. restrs. and SS energy: 1.374 (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: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2528.779626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2528.779626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2532.874533 (E_RNA) where: Base-Base interactions energy: -1759.985 where: short stacking energy: -711.890 Base-Backbone interact. energy: -4.485 local terms energy: -768.403990 where: bonds (distance) C4'-P energy: -138.347 bonds (distance) P-C4' energy: -161.912 flat angles C4'-P-C4' energy: -153.709 flat angles P-C4'-P energy: -112.701 tors. eta vs tors. theta energy: -201.735 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2437.575170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.575170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2440.496350 (E_RNA) where: Base-Base interactions energy: -1697.952 where: short stacking energy: -697.903 Base-Backbone interact. energy: -4.635 local terms energy: -737.909185 where: bonds (distance) C4'-P energy: -114.790 bonds (distance) P-C4' energy: -151.318 flat angles C4'-P-C4' energy: -164.712 flat angles P-C4'-P energy: -98.939 tors. eta vs tors. theta energy: -208.152 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -2330.213748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2330.213748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.424557 (E_RNA) where: Base-Base interactions energy: -1641.602 where: short stacking energy: -671.373 Base-Backbone interact. energy: -3.674 local terms energy: -689.148506 where: bonds (distance) C4'-P energy: -105.105 bonds (distance) P-C4' energy: -136.864 flat angles C4'-P-C4' energy: -152.925 flat angles P-C4'-P energy: -105.548 tors. eta vs tors. theta energy: -188.707 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -2265.687940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2265.687940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.336020 (E_RNA) where: Base-Base interactions energy: -1576.340 where: short stacking energy: -656.149 Base-Backbone interact. energy: -1.141 local terms energy: -690.855128 where: bonds (distance) C4'-P energy: -121.751 bonds (distance) P-C4' energy: -148.503 flat angles C4'-P-C4' energy: -153.815 flat angles P-C4'-P energy: -89.411 tors. eta vs tors. theta energy: -177.375 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: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -2070.304986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.304986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.748769 (E_RNA) where: Base-Base interactions energy: -1426.294 where: short stacking energy: -583.350 Base-Backbone interact. energy: 0.425 local terms energy: -647.879845 where: bonds (distance) C4'-P energy: -125.695 bonds (distance) P-C4' energy: -122.174 flat angles C4'-P-C4' energy: -149.851 flat angles P-C4'-P energy: -96.447 tors. eta vs tors. theta energy: -153.712 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: 8, replica: 7 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -2096.394797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.394797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.144345 (E_RNA) where: Base-Base interactions energy: -1460.116 where: short stacking energy: -606.047 Base-Backbone interact. energy: -4.485 local terms energy: -636.543680 where: bonds (distance) C4'-P energy: -113.664 bonds (distance) P-C4' energy: -108.325 flat angles C4'-P-C4' energy: -149.742 flat angles P-C4'-P energy: -91.327 tors. eta vs tors. theta energy: -173.486 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1954.554303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.554303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.500052 (E_RNA) where: Base-Base interactions energy: -1359.002 where: short stacking energy: -553.276 Base-Backbone interact. energy: -2.245 local terms energy: -599.253161 where: bonds (distance) C4'-P energy: -115.874 bonds (distance) P-C4' energy: -114.553 flat angles C4'-P-C4' energy: -135.643 flat angles P-C4'-P energy: -77.373 tors. eta vs tors. theta energy: -155.810 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1853.370639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.370639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.034398 (E_RNA) where: Base-Base interactions energy: -1310.096 where: short stacking energy: -516.621 Base-Backbone interact. energy: 3.570 local terms energy: -555.507864 where: bonds (distance) C4'-P energy: -98.170 bonds (distance) P-C4' energy: -125.213 flat angles C4'-P-C4' energy: -108.391 flat angles P-C4'-P energy: -90.450 tors. eta vs tors. theta energy: -133.283 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2697.185908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.185908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.607480 (E_RNA) where: Base-Base interactions energy: -1871.814 where: short stacking energy: -799.859 Base-Backbone interact. energy: 0.907 local terms energy: -828.700592 where: bonds (distance) C4'-P energy: -157.537 bonds (distance) P-C4' energy: -159.606 flat angles C4'-P-C4' energy: -173.361 flat angles P-C4'-P energy: -117.426 tors. eta vs tors. theta energy: -220.770 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2622.902057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.902057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.965085 (E_RNA) where: Base-Base interactions energy: -1837.635 where: short stacking energy: -768.659 Base-Backbone interact. energy: -1.931 local terms energy: -785.398792 where: bonds (distance) C4'-P energy: -151.168 bonds (distance) P-C4' energy: -140.179 flat angles C4'-P-C4' energy: -165.396 flat angles P-C4'-P energy: -109.067 tors. eta vs tors. theta energy: -219.589 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: 1 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2552.941601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2552.941601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.138707 (E_RNA) where: Base-Base interactions energy: -1813.190 where: short stacking energy: -752.538 Base-Backbone interact. energy: -2.642 local terms energy: -739.306641 where: bonds (distance) C4'-P energy: -130.446 bonds (distance) P-C4' energy: -127.590 flat angles C4'-P-C4' energy: -165.792 flat angles P-C4'-P energy: -110.375 tors. eta vs tors. theta energy: -205.103 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: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -2476.888157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.888157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.975764 (E_RNA) where: Base-Base interactions energy: -1737.115 where: short stacking energy: -730.069 Base-Backbone interact. energy: -2.286 local terms energy: -739.574887 where: bonds (distance) C4'-P energy: -137.465 bonds (distance) P-C4' energy: -128.757 flat angles C4'-P-C4' energy: -158.876 flat angles P-C4'-P energy: -94.472 tors. eta vs tors. theta energy: -220.004 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -2324.976490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2324.976490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.453525 (E_RNA) where: Base-Base interactions energy: -1649.838 where: short stacking energy: -685.189 Base-Backbone interact. energy: 2.440 local terms energy: -680.055291 where: bonds (distance) C4'-P energy: -126.455 bonds (distance) P-C4' energy: -117.309 flat angles C4'-P-C4' energy: -154.703 flat angles P-C4'-P energy: -98.221 tors. eta vs tors. theta energy: -183.367 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -2283.614217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2283.614217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2287.231488 (E_RNA) where: Base-Base interactions energy: -1595.698 where: short stacking energy: -674.203 Base-Backbone interact. energy: -1.475 local terms energy: -690.058030 where: bonds (distance) C4'-P energy: -119.492 bonds (distance) P-C4' energy: -128.963 flat angles C4'-P-C4' energy: -169.035 flat angles P-C4'-P energy: -87.149 tors. eta vs tors. theta energy: -185.419 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: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -2123.713162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.713162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.969058 (E_RNA) where: Base-Base interactions energy: -1495.275 where: short stacking energy: -599.216 Base-Backbone interact. energy: 5.270 local terms energy: -635.963710 where: bonds (distance) C4'-P energy: -125.491 bonds (distance) P-C4' energy: -125.057 flat angles C4'-P-C4' energy: -150.035 flat angles P-C4'-P energy: -84.545 tors. eta vs tors. theta energy: -150.836 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: 8, replica: 7 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -2048.050551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.050551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.874519 (E_RNA) where: Base-Base interactions energy: -1428.017 where: short stacking energy: -587.041 Base-Backbone interact. energy: -6.437 local terms energy: -616.420296 where: bonds (distance) C4'-P energy: -112.464 bonds (distance) P-C4' energy: -112.065 flat angles C4'-P-C4' energy: -148.275 flat angles P-C4'-P energy: -88.417 tors. eta vs tors. theta energy: -155.199 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: 9, replica: 9 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1934.293652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.293652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.105542 (E_RNA) where: Base-Base interactions energy: -1327.926 where: short stacking energy: -516.371 Base-Backbone interact. energy: -0.831 local terms energy: -608.348364 where: bonds (distance) C4'-P energy: -111.448 bonds (distance) P-C4' energy: -127.712 flat angles C4'-P-C4' energy: -151.982 flat angles P-C4'-P energy: -74.798 tors. eta vs tors. theta energy: -142.407 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: 10, replica: 3 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1881.290960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.290960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.966466 (E_RNA) where: Base-Base interactions energy: -1326.595 where: short stacking energy: -567.443 Base-Backbone interact. energy: -4.997 local terms energy: -553.375209 where: bonds (distance) C4'-P energy: -99.849 bonds (distance) P-C4' energy: -110.497 flat angles C4'-P-C4' energy: -128.309 flat angles P-C4'-P energy: -81.316 tors. eta vs tors. theta energy: -133.404 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2672.763035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.763035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2674.468871 (E_RNA) where: Base-Base interactions energy: -1871.817 where: short stacking energy: -773.368 Base-Backbone interact. energy: -1.448 local terms energy: -801.203966 where: bonds (distance) C4'-P energy: -135.668 bonds (distance) P-C4' energy: -159.731 flat angles C4'-P-C4' energy: -180.449 flat angles P-C4'-P energy: -97.674 tors. eta vs tors. theta energy: -227.681 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2661.770234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2661.770234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.486815 (E_RNA) where: Base-Base interactions energy: -1857.249 where: short stacking energy: -753.719 Base-Backbone interact. energy: -5.373 local terms energy: -802.864917 where: bonds (distance) C4'-P energy: -154.299 bonds (distance) P-C4' energy: -147.864 flat angles C4'-P-C4' energy: -164.369 flat angles P-C4'-P energy: -119.401 tors. eta vs tors. theta energy: -216.932 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2512.323871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2512.323871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.255940 (E_RNA) where: Base-Base interactions energy: -1753.612 where: short stacking energy: -724.582 Base-Backbone interact. energy: -2.555 local terms energy: -759.089472 where: bonds (distance) C4'-P energy: -154.738 bonds (distance) P-C4' energy: -125.952 flat angles C4'-P-C4' energy: -160.931 flat angles P-C4'-P energy: -101.180 tors. eta vs tors. theta energy: -216.289 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -2456.264421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2456.264421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.666265 (E_RNA) where: Base-Base interactions energy: -1705.871 where: short stacking energy: -727.799 Base-Backbone interact. energy: -1.975 local terms energy: -750.820246 where: bonds (distance) C4'-P energy: -125.623 bonds (distance) P-C4' energy: -148.541 flat angles C4'-P-C4' energy: -172.387 flat angles P-C4'-P energy: -99.917 tors. eta vs tors. theta energy: -204.353 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -2379.837586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2379.837586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2383.202408 (E_RNA) where: Base-Base interactions energy: -1687.779 where: short stacking energy: -686.969 Base-Backbone interact. energy: 3.606 local terms energy: -699.028757 where: bonds (distance) C4'-P energy: -132.414 bonds (distance) P-C4' energy: -115.264 flat angles C4'-P-C4' energy: -163.417 flat angles P-C4'-P energy: -88.701 tors. eta vs tors. theta energy: -199.233 Dist. restrs. and SS energy: 3.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -2255.823841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2255.823841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2259.313478 (E_RNA) where: Base-Base interactions energy: -1575.338 where: short stacking energy: -643.085 Base-Backbone interact. energy: -0.828 local terms energy: -683.147864 where: bonds (distance) C4'-P energy: -107.092 bonds (distance) P-C4' energy: -141.331 flat angles C4'-P-C4' energy: -155.080 flat angles P-C4'-P energy: -104.270 tors. eta vs tors. theta energy: -175.376 Dist. restrs. and SS energy: 3.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -2160.372113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.372113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2162.828567 (E_RNA) where: Base-Base interactions energy: -1526.515 where: short stacking energy: -642.485 Base-Backbone interact. energy: -0.226 local terms energy: -636.087308 where: bonds (distance) C4'-P energy: -108.533 bonds (distance) P-C4' energy: -121.583 flat angles C4'-P-C4' energy: -133.379 flat angles P-C4'-P energy: -98.689 tors. eta vs tors. theta energy: -173.903 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -2061.581391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.581391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.091951 (E_RNA) where: Base-Base interactions energy: -1417.952 where: short stacking energy: -553.016 Base-Backbone interact. energy: -2.853 local terms energy: -642.287003 where: bonds (distance) C4'-P energy: -125.348 bonds (distance) P-C4' energy: -132.121 flat angles C4'-P-C4' energy: -132.681 flat angles P-C4'-P energy: -98.311 tors. eta vs tors. theta energy: -153.825 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1942.430658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.430658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.952937 (E_RNA) where: Base-Base interactions energy: -1346.210 where: short stacking energy: -549.960 Base-Backbone interact. energy: 0.468 local terms energy: -606.211174 where: bonds (distance) C4'-P energy: -120.323 bonds (distance) P-C4' energy: -131.881 flat angles C4'-P-C4' energy: -119.811 flat angles P-C4'-P energy: -92.236 tors. eta vs tors. theta energy: -141.960 Dist. restrs. and SS energy: 9.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1858.418902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.418902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.094574 (E_RNA) where: Base-Base interactions energy: -1332.588 where: short stacking energy: -527.740 Base-Backbone interact. energy: 0.134 local terms energy: -528.639976 where: bonds (distance) C4'-P energy: -77.478 bonds (distance) P-C4' energy: -122.311 flat angles C4'-P-C4' energy: -118.194 flat angles P-C4'-P energy: -77.224 tors. eta vs tors. theta energy: -133.433 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2703.533646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.533646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2704.677952 (E_RNA) where: Base-Base interactions energy: -1877.481 where: short stacking energy: -795.661 Base-Backbone interact. energy: -4.386 local terms energy: -822.811085 where: bonds (distance) C4'-P energy: -140.893 bonds (distance) P-C4' energy: -163.148 flat angles C4'-P-C4' energy: -175.980 flat angles P-C4'-P energy: -116.709 tors. eta vs tors. theta energy: -226.081 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2629.023732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2629.023732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.609170 (E_RNA) where: Base-Base interactions energy: -1828.813 where: short stacking energy: -772.896 Base-Backbone interact. energy: -0.905 local terms energy: -802.891074 where: bonds (distance) C4'-P energy: -155.496 bonds (distance) P-C4' energy: -144.266 flat angles C4'-P-C4' energy: -169.815 flat angles P-C4'-P energy: -112.607 tors. eta vs tors. theta energy: -220.707 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2542.230273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2542.230273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2543.794704 (E_RNA) where: Base-Base interactions energy: -1759.741 where: short stacking energy: -720.146 Base-Backbone interact. energy: -1.625 local terms energy: -782.428789 where: bonds (distance) C4'-P energy: -139.932 bonds (distance) P-C4' energy: -151.383 flat angles C4'-P-C4' energy: -164.164 flat angles P-C4'-P energy: -118.751 tors. eta vs tors. theta energy: -208.198 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: 4, replica: 6 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -2468.835092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2468.835092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2471.302931 (E_RNA) where: Base-Base interactions energy: -1731.209 where: short stacking energy: -713.271 Base-Backbone interact. energy: 1.072 local terms energy: -741.165240 where: bonds (distance) C4'-P energy: -126.592 bonds (distance) P-C4' energy: -144.498 flat angles C4'-P-C4' energy: -161.410 flat angles P-C4'-P energy: -98.051 tors. eta vs tors. theta energy: -210.614 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: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -2396.009070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.009070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.690419 (E_RNA) where: Base-Base interactions energy: -1650.410 where: short stacking energy: -701.454 Base-Backbone interact. energy: -0.385 local terms energy: -747.895522 where: bonds (distance) C4'-P energy: -119.717 bonds (distance) P-C4' energy: -135.924 flat angles C4'-P-C4' energy: -165.018 flat angles P-C4'-P energy: -113.979 tors. eta vs tors. theta energy: -213.258 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -2193.736534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2193.736534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.987490 (E_RNA) where: Base-Base interactions energy: -1496.178 where: short stacking energy: -638.703 Base-Backbone interact. energy: 0.275 local terms energy: -700.083883 where: bonds (distance) C4'-P energy: -129.864 bonds (distance) P-C4' energy: -139.870 flat angles C4'-P-C4' energy: -153.633 flat angles P-C4'-P energy: -95.202 tors. eta vs tors. theta energy: -181.516 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -2161.964851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2161.964851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2165.993801 (E_RNA) where: Base-Base interactions energy: -1467.728 where: short stacking energy: -600.211 Base-Backbone interact. energy: 0.571 local terms energy: -698.837368 where: bonds (distance) C4'-P energy: -131.463 bonds (distance) P-C4' energy: -145.376 flat angles C4'-P-C4' energy: -147.001 flat angles P-C4'-P energy: -94.080 tors. eta vs tors. theta energy: -180.918 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: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1973.978149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.978149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.994412 (E_RNA) where: Base-Base interactions energy: -1374.979 where: short stacking energy: -555.569 Base-Backbone interact. energy: -0.173 local terms energy: -602.842943 where: bonds (distance) C4'-P energy: -120.232 bonds (distance) P-C4' energy: -123.598 flat angles C4'-P-C4' energy: -135.926 flat angles P-C4'-P energy: -88.817 tors. eta vs tors. theta energy: -134.271 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: 425 Temperature: 1.300000 Total energy: -2005.548438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.548438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.228402 (E_RNA) where: Base-Base interactions energy: -1388.379 where: short stacking energy: -569.350 Base-Backbone interact. energy: 1.489 local terms energy: -624.337884 where: bonds (distance) C4'-P energy: -121.803 bonds (distance) P-C4' energy: -118.394 flat angles C4'-P-C4' energy: -144.513 flat angles P-C4'-P energy: -80.425 tors. eta vs tors. theta energy: -159.203 Dist. restrs. and SS energy: 5.680 (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: 3 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1944.492828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.492828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.768765 (E_RNA) where: Base-Base interactions energy: -1382.740 where: short stacking energy: -565.772 Base-Backbone interact. energy: -2.884 local terms energy: -561.144922 where: bonds (distance) C4'-P energy: -95.553 bonds (distance) P-C4' energy: -98.151 flat angles C4'-P-C4' energy: -135.828 flat angles P-C4'-P energy: -80.182 tors. eta vs tors. theta energy: -151.431 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: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2684.789821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.789821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.532057 (E_RNA) where: Base-Base interactions energy: -1893.752 where: short stacking energy: -809.506 Base-Backbone interact. energy: -3.110 local terms energy: -790.669880 where: bonds (distance) C4'-P energy: -140.595 bonds (distance) P-C4' energy: -147.053 flat angles C4'-P-C4' energy: -165.215 flat angles P-C4'-P energy: -108.358 tors. eta vs tors. theta energy: -229.448 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2621.075257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.075257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.145981 (E_RNA) where: Base-Base interactions energy: -1845.123 where: short stacking energy: -784.785 Base-Backbone interact. energy: -3.294 local terms energy: -773.729051 where: bonds (distance) C4'-P energy: -124.053 bonds (distance) P-C4' energy: -140.061 flat angles C4'-P-C4' energy: -163.069 flat angles P-C4'-P energy: -126.442 tors. eta vs tors. theta energy: -220.104 Dist. restrs. and SS energy: 1.071 (S_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: 426 Temperature: 1.000000 Total energy: -2524.666410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.666410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.360922 (E_RNA) where: Base-Base interactions energy: -1785.293 where: short stacking energy: -738.250 Base-Backbone interact. energy: -2.509 local terms energy: -738.559665 where: bonds (distance) C4'-P energy: -126.868 bonds (distance) P-C4' energy: -124.093 flat angles C4'-P-C4' energy: -169.056 flat angles P-C4'-P energy: -104.119 tors. eta vs tors. theta energy: -214.424 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: 1 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -2470.404802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.404802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.296618 (E_RNA) where: Base-Base interactions energy: -1728.802 where: short stacking energy: -715.537 Base-Backbone interact. energy: -2.147 local terms energy: -742.347668 where: bonds (distance) C4'-P energy: -138.036 bonds (distance) P-C4' energy: -151.093 flat angles C4'-P-C4' energy: -155.770 flat angles P-C4'-P energy: -91.044 tors. eta vs tors. theta energy: -206.405 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: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -2296.977438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.977438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.027581 (E_RNA) where: Base-Base interactions energy: -1594.004 where: short stacking energy: -670.310 Base-Backbone interact. energy: -5.163 local terms energy: -700.860444 where: bonds (distance) C4'-P energy: -115.937 bonds (distance) P-C4' energy: -126.959 flat angles C4'-P-C4' energy: -160.564 flat angles P-C4'-P energy: -108.478 tors. eta vs tors. theta energy: -188.922 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -2291.220377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2291.220377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2292.619885 (E_RNA) where: Base-Base interactions energy: -1566.438 where: short stacking energy: -657.678 Base-Backbone interact. energy: -0.172 local terms energy: -726.010014 where: bonds (distance) C4'-P energy: -145.946 bonds (distance) P-C4' energy: -135.654 flat angles C4'-P-C4' energy: -158.585 flat angles P-C4'-P energy: -95.630 tors. eta vs tors. theta energy: -190.195 Dist. restrs. and SS energy: 1.400 (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: 426 Temperature: 1.200000 Total energy: -2138.136157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.136157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.032074 (E_RNA) where: Base-Base interactions energy: -1517.324 where: short stacking energy: -610.905 Base-Backbone interact. energy: -4.615 local terms energy: -618.093110 where: bonds (distance) C4'-P energy: -106.054 bonds (distance) P-C4' energy: -112.616 flat angles C4'-P-C4' energy: -158.722 flat angles P-C4'-P energy: -77.896 tors. eta vs tors. theta energy: -162.805 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -2028.772988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.772988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.982708 (E_RNA) where: Base-Base interactions energy: -1438.775 where: short stacking energy: -591.245 Base-Backbone interact. energy: -0.164 local terms energy: -593.043481 where: bonds (distance) C4'-P energy: -140.851 bonds (distance) P-C4' energy: -118.401 flat angles C4'-P-C4' energy: -112.304 flat angles P-C4'-P energy: -74.886 tors. eta vs tors. theta energy: -146.602 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1959.139707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.139707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.042521 (E_RNA) where: Base-Base interactions energy: -1365.165 where: short stacking energy: -540.872 Base-Backbone interact. energy: -2.780 local terms energy: -594.097968 where: bonds (distance) C4'-P energy: -96.828 bonds (distance) P-C4' energy: -123.374 flat angles C4'-P-C4' energy: -122.378 flat angles P-C4'-P energy: -94.348 tors. eta vs tors. theta energy: -157.170 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1912.160821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.160821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.804760 (E_RNA) where: Base-Base interactions energy: -1323.421 where: short stacking energy: -539.516 Base-Backbone interact. energy: 0.213 local terms energy: -593.596980 where: bonds (distance) C4'-P energy: -112.027 bonds (distance) P-C4' energy: -119.240 flat angles C4'-P-C4' energy: -135.315 flat angles P-C4'-P energy: -81.807 tors. eta vs tors. theta energy: -145.208 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: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2729.888536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2729.888536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.931560 (E_RNA) where: Base-Base interactions energy: -1902.198 where: short stacking energy: -796.534 Base-Backbone interact. energy: -7.991 local terms energy: -824.742377 where: bonds (distance) C4'-P energy: -132.566 bonds (distance) P-C4' energy: -164.239 flat angles C4'-P-C4' energy: -174.037 flat angles P-C4'-P energy: -113.614 tors. eta vs tors. theta energy: -240.286 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: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2611.014516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2611.014516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2612.877096 (E_RNA) where: Base-Base interactions energy: -1817.103 where: short stacking energy: -774.833 Base-Backbone interact. energy: -3.248 local terms energy: -792.526140 where: bonds (distance) C4'-P energy: -143.607 bonds (distance) P-C4' energy: -146.186 flat angles C4'-P-C4' energy: -165.511 flat angles P-C4'-P energy: -112.664 tors. eta vs tors. theta energy: -224.557 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2530.423621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2530.423621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.358081 (E_RNA) where: Base-Base interactions energy: -1771.785 where: short stacking energy: -739.612 Base-Backbone interact. energy: -1.201 local terms energy: -760.371645 where: bonds (distance) C4'-P energy: -136.694 bonds (distance) P-C4' energy: -139.074 flat angles C4'-P-C4' energy: -158.524 flat angles P-C4'-P energy: -103.704 tors. eta vs tors. theta energy: -222.376 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: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -2482.264984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2482.264984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.663121 (E_RNA) where: Base-Base interactions energy: -1712.267 where: short stacking energy: -734.599 Base-Backbone interact. energy: -1.751 local terms energy: -770.645248 where: bonds (distance) C4'-P energy: -130.514 bonds (distance) P-C4' energy: -144.195 flat angles C4'-P-C4' energy: -174.749 flat angles P-C4'-P energy: -108.793 tors. eta vs tors. theta energy: -212.393 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: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -2292.290374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2292.290374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2294.813108 (E_RNA) where: Base-Base interactions energy: -1585.065 where: short stacking energy: -686.771 Base-Backbone interact. energy: 0.119 local terms energy: -709.867291 where: bonds (distance) C4'-P energy: -135.913 bonds (distance) P-C4' energy: -144.135 flat angles C4'-P-C4' energy: -149.132 flat angles P-C4'-P energy: -85.119 tors. eta vs tors. theta energy: -195.569 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: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -2218.826332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2218.826332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2221.120373 (E_RNA) where: Base-Base interactions energy: -1545.615 where: short stacking energy: -646.845 Base-Backbone interact. energy: -2.579 local terms energy: -672.926182 where: bonds (distance) C4'-P energy: -138.071 bonds (distance) P-C4' energy: -114.079 flat angles C4'-P-C4' energy: -137.157 flat angles P-C4'-P energy: -88.162 tors. eta vs tors. theta energy: -195.458 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: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -2134.294220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.294220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.285062 (E_RNA) where: Base-Base interactions energy: -1462.283 where: short stacking energy: -608.139 Base-Backbone interact. energy: -2.942 local terms energy: -671.060685 where: bonds (distance) C4'-P energy: -114.382 bonds (distance) P-C4' energy: -149.741 flat angles C4'-P-C4' energy: -143.617 flat angles P-C4'-P energy: -88.416 tors. eta vs tors. theta energy: -174.903 Dist. restrs. and SS energy: 1.991 (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: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -2032.351840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.351840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.643833 (E_RNA) where: Base-Base interactions energy: -1422.106 where: short stacking energy: -575.447 Base-Backbone interact. energy: 0.794 local terms energy: -614.332158 where: bonds (distance) C4'-P energy: -101.288 bonds (distance) P-C4' energy: -114.872 flat angles C4'-P-C4' energy: -146.172 flat angles P-C4'-P energy: -94.871 tors. eta vs tors. theta energy: -157.130 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: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1986.516761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.516761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.866522 (E_RNA) where: Base-Base interactions energy: -1395.104 where: short stacking energy: -564.372 Base-Backbone interact. energy: -1.050 local terms energy: -593.712672 where: bonds (distance) C4'-P energy: -108.294 bonds (distance) P-C4' energy: -120.480 flat angles C4'-P-C4' energy: -125.436 flat angles P-C4'-P energy: -89.809 tors. eta vs tors. theta energy: -149.693 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: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1879.329109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.329109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.011014 (E_RNA) where: Base-Base interactions energy: -1314.858 where: short stacking energy: -533.210 Base-Backbone interact. energy: -2.815 local terms energy: -565.337316 where: bonds (distance) C4'-P energy: -110.809 bonds (distance) P-C4' energy: -122.673 flat angles C4'-P-C4' energy: -119.273 flat angles P-C4'-P energy: -74.545 tors. eta vs tors. theta energy: -138.037 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: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2723.309267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.309267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.127231 (E_RNA) where: Base-Base interactions energy: -1906.049 where: short stacking energy: -804.883 Base-Backbone interact. energy: -6.146 local terms energy: -813.932475 where: bonds (distance) C4'-P energy: -145.192 bonds (distance) P-C4' energy: -145.818 flat angles C4'-P-C4' energy: -172.230 flat angles P-C4'-P energy: -118.986 tors. eta vs tors. theta energy: -231.707 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: 2, replica: 8 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2645.823209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.823209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2647.290408 (E_RNA) where: Base-Base interactions energy: -1863.080 where: short stacking energy: -784.998 Base-Backbone interact. energy: 2.759 local terms energy: -786.969487 where: bonds (distance) C4'-P energy: -131.197 bonds (distance) P-C4' energy: -139.606 flat angles C4'-P-C4' energy: -183.314 flat angles P-C4'-P energy: -115.527 tors. eta vs tors. theta energy: -217.325 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: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2537.723091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.723091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2539.940106 (E_RNA) where: Base-Base interactions energy: -1778.895 where: short stacking energy: -746.314 Base-Backbone interact. energy: 1.499 local terms energy: -762.544201 where: bonds (distance) C4'-P energy: -127.134 bonds (distance) P-C4' energy: -133.598 flat angles C4'-P-C4' energy: -170.391 flat angles P-C4'-P energy: -108.851 tors. eta vs tors. theta energy: -222.569 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: 428 Temperature: 1.050000 Total energy: -2437.087015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.087015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.752412 (E_RNA) where: Base-Base interactions energy: -1698.543 where: short stacking energy: -719.179 Base-Backbone interact. energy: -4.154 local terms energy: -739.055545 where: bonds (distance) C4'-P energy: -140.850 bonds (distance) P-C4' energy: -131.637 flat angles C4'-P-C4' energy: -162.536 flat angles P-C4'-P energy: -105.142 tors. eta vs tors. theta energy: -198.891 Dist. restrs. and SS energy: 4.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -2309.542791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2309.542791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.268353 (E_RNA) where: Base-Base interactions energy: -1603.896 where: short stacking energy: -706.427 Base-Backbone interact. energy: -1.955 local terms energy: -706.417081 where: bonds (distance) C4'-P energy: -135.686 bonds (distance) P-C4' energy: -125.271 flat angles C4'-P-C4' energy: -147.949 flat angles P-C4'-P energy: -98.620 tors. eta vs tors. theta energy: -198.891 Dist. restrs. and SS energy: 2.726 (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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -2191.984265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.984265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.647807 (E_RNA) where: Base-Base interactions energy: -1511.553 where: short stacking energy: -641.050 Base-Backbone interact. energy: -3.676 local terms energy: -679.419616 where: bonds (distance) C4'-P energy: -132.508 bonds (distance) P-C4' energy: -131.064 flat angles C4'-P-C4' energy: -145.824 flat angles P-C4'-P energy: -99.104 tors. eta vs tors. theta energy: -170.920 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: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -2138.181733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.181733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.515026 (E_RNA) where: Base-Base interactions energy: -1487.877 where: short stacking energy: -592.381 Base-Backbone interact. energy: -2.142 local terms energy: -653.495992 where: bonds (distance) C4'-P energy: -140.110 bonds (distance) P-C4' energy: -124.794 flat angles C4'-P-C4' energy: -129.539 flat angles P-C4'-P energy: -90.134 tors. eta vs tors. theta energy: -168.919 Dist. restrs. and SS energy: 5.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -2041.107135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.107135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.056509 (E_RNA) where: Base-Base interactions energy: -1415.604 where: short stacking energy: -582.087 Base-Backbone interact. energy: -4.202 local terms energy: -626.250356 where: bonds (distance) C4'-P energy: -114.779 bonds (distance) P-C4' energy: -132.595 flat angles C4'-P-C4' energy: -132.411 flat angles P-C4'-P energy: -89.291 tors. eta vs tors. theta energy: -157.174 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: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1962.371197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.371197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.445066 (E_RNA) where: Base-Base interactions energy: -1379.525 where: short stacking energy: -567.757 Base-Backbone interact. energy: -2.155 local terms energy: -586.764311 where: bonds (distance) C4'-P energy: -97.312 bonds (distance) P-C4' energy: -123.115 flat angles C4'-P-C4' energy: -139.470 flat angles P-C4'-P energy: -82.684 tors. eta vs tors. theta energy: -144.183 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: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1887.694563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.694563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.424015 (E_RNA) where: Base-Base interactions energy: -1309.069 where: short stacking energy: -546.070 Base-Backbone interact. energy: -2.783 local terms energy: -582.572157 where: bonds (distance) C4'-P energy: -103.968 bonds (distance) P-C4' energy: -123.312 flat angles C4'-P-C4' energy: -147.530 flat angles P-C4'-P energy: -66.531 tors. eta vs tors. theta energy: -141.231 Dist. restrs. and SS energy: 6.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2723.109209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2723.109209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2725.204995 (E_RNA) where: Base-Base interactions energy: -1883.969 where: short stacking energy: -798.849 Base-Backbone interact. energy: -7.964 local terms energy: -833.271999 where: bonds (distance) C4'-P energy: -148.578 bonds (distance) P-C4' energy: -144.459 flat angles C4'-P-C4' energy: -176.100 flat angles P-C4'-P energy: -122.525 tors. eta vs tors. theta energy: -241.611 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2643.022713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.022713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.499138 (E_RNA) where: Base-Base interactions energy: -1859.349 where: short stacking energy: -776.194 Base-Backbone interact. energy: -4.424 local terms energy: -781.726477 where: bonds (distance) C4'-P energy: -127.866 bonds (distance) P-C4' energy: -145.636 flat angles C4'-P-C4' energy: -166.555 flat angles P-C4'-P energy: -117.188 tors. eta vs tors. theta energy: -224.482 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: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2537.069331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.069331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.413591 (E_RNA) where: Base-Base interactions energy: -1771.609 where: short stacking energy: -749.075 Base-Backbone interact. energy: -1.523 local terms energy: -765.281495 where: bonds (distance) C4'-P energy: -131.141 bonds (distance) P-C4' energy: -140.566 flat angles C4'-P-C4' energy: -174.360 flat angles P-C4'-P energy: -96.609 tors. eta vs tors. theta energy: -222.605 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -2490.381696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2490.381696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2493.339888 (E_RNA) where: Base-Base interactions energy: -1750.321 where: short stacking energy: -731.729 Base-Backbone interact. energy: -2.455 local terms energy: -740.563757 where: bonds (distance) C4'-P energy: -141.049 bonds (distance) P-C4' energy: -142.557 flat angles C4'-P-C4' energy: -148.588 flat angles P-C4'-P energy: -97.581 tors. eta vs tors. theta energy: -210.788 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: 5, replica: 2 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -2296.814703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2296.814703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.078762 (E_RNA) where: Base-Base interactions energy: -1588.684 where: short stacking energy: -652.272 Base-Backbone interact. energy: -3.368 local terms energy: -708.026604 where: bonds (distance) C4'-P energy: -134.738 bonds (distance) P-C4' energy: -149.113 flat angles C4'-P-C4' energy: -152.854 flat angles P-C4'-P energy: -96.106 tors. eta vs tors. theta energy: -175.215 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: 6, replica: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -2222.033636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.033636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2224.297313 (E_RNA) where: Base-Base interactions energy: -1534.517 where: short stacking energy: -639.311 Base-Backbone interact. energy: 1.119 local terms energy: -690.899396 where: bonds (distance) C4'-P energy: -133.783 bonds (distance) P-C4' energy: -123.658 flat angles C4'-P-C4' energy: -149.199 flat angles P-C4'-P energy: -102.243 tors. eta vs tors. theta energy: -182.017 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -2146.322381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.322381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.368264 (E_RNA) where: Base-Base interactions energy: -1459.069 where: short stacking energy: -592.562 Base-Backbone interact. energy: 1.208 local terms energy: -690.508004 where: bonds (distance) C4'-P energy: -122.216 bonds (distance) P-C4' energy: -152.902 flat angles C4'-P-C4' energy: -151.583 flat angles P-C4'-P energy: -89.142 tors. eta vs tors. theta energy: -174.665 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1983.725804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.725804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.611646 (E_RNA) where: Base-Base interactions energy: -1342.247 where: short stacking energy: -547.128 Base-Backbone interact. energy: -1.531 local terms energy: -647.833531 where: bonds (distance) C4'-P energy: -123.961 bonds (distance) P-C4' energy: -140.150 flat angles C4'-P-C4' energy: -137.819 flat angles P-C4'-P energy: -89.525 tors. eta vs tors. theta energy: -156.378 Dist. restrs. and SS energy: 7.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1999.631671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.631671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.594952 (E_RNA) where: Base-Base interactions energy: -1405.639 where: short stacking energy: -536.234 Base-Backbone interact. energy: 2.217 local terms energy: -600.172671 where: bonds (distance) C4'-P energy: -109.511 bonds (distance) P-C4' energy: -136.703 flat angles C4'-P-C4' energy: -144.616 flat angles P-C4'-P energy: -74.168 tors. eta vs tors. theta energy: -135.173 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: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1861.543372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.543372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.850852 (E_RNA) where: Base-Base interactions energy: -1295.747 where: short stacking energy: -505.932 Base-Backbone interact. energy: 0.705 local terms energy: -569.808506 where: bonds (distance) C4'-P energy: -96.657 bonds (distance) P-C4' energy: -125.629 flat angles C4'-P-C4' energy: -127.791 flat angles P-C4'-P energy: -77.143 tors. eta vs tors. theta energy: -142.588 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2715.606289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.606289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.886720 (E_RNA) where: Base-Base interactions energy: -1875.786 where: short stacking energy: -769.384 Base-Backbone interact. energy: -6.011 local terms energy: -836.089771 where: bonds (distance) C4'-P energy: -150.517 bonds (distance) P-C4' energy: -163.825 flat angles C4'-P-C4' energy: -172.381 flat angles P-C4'-P energy: -112.384 tors. eta vs tors. theta energy: -236.982 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2620.561044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2620.561044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.297536 (E_RNA) where: Base-Base interactions energy: -1835.862 where: short stacking energy: -758.628 Base-Backbone interact. energy: -1.494 local terms energy: -784.941609 where: bonds (distance) C4'-P energy: -135.383 bonds (distance) P-C4' energy: -146.828 flat angles C4'-P-C4' energy: -177.764 flat angles P-C4'-P energy: -109.243 tors. eta vs tors. theta energy: -215.724 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -2558.699148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.699148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.373402 (E_RNA) where: Base-Base interactions energy: -1806.926 where: short stacking energy: -717.355 Base-Backbone interact. energy: -3.358 local terms energy: -750.088602 where: bonds (distance) C4'-P energy: -135.142 bonds (distance) P-C4' energy: -144.525 flat angles C4'-P-C4' energy: -170.513 flat angles P-C4'-P energy: -92.543 tors. eta vs tors. theta energy: -207.366 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2458.633627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.633627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.435890 (E_RNA) where: Base-Base interactions energy: -1716.353 where: short stacking energy: -704.668 Base-Backbone interact. energy: -1.636 local terms energy: -742.447066 where: bonds (distance) C4'-P energy: -148.418 bonds (distance) P-C4' energy: -138.837 flat angles C4'-P-C4' energy: -151.891 flat angles P-C4'-P energy: -99.458 tors. eta vs tors. theta energy: -203.842 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -2310.917762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.917762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2312.799585 (E_RNA) where: Base-Base interactions energy: -1574.969 where: short stacking energy: -674.331 Base-Backbone interact. energy: 9.015 local terms energy: -746.845441 where: bonds (distance) C4'-P energy: -127.578 bonds (distance) P-C4' energy: -148.549 flat angles C4'-P-C4' energy: -147.418 flat angles P-C4'-P energy: -116.714 tors. eta vs tors. theta energy: -206.587 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: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -2215.903118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.903118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.035990 (E_RNA) where: Base-Base interactions energy: -1536.330 where: short stacking energy: -639.509 Base-Backbone interact. energy: 0.170 local terms energy: -681.875994 where: bonds (distance) C4'-P energy: -119.494 bonds (distance) P-C4' energy: -129.705 flat angles C4'-P-C4' energy: -151.316 flat angles P-C4'-P energy: -99.013 tors. eta vs tors. theta energy: -182.347 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -2168.815802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2168.815802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.219482 (E_RNA) where: Base-Base interactions energy: -1528.578 where: short stacking energy: -622.991 Base-Backbone interact. energy: 3.773 local terms energy: -646.413623 where: bonds (distance) C4'-P energy: -110.870 bonds (distance) P-C4' energy: -136.859 flat angles C4'-P-C4' energy: -127.599 flat angles P-C4'-P energy: -96.014 tors. eta vs tors. theta energy: -175.072 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -2014.972471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.972471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.089143 (E_RNA) where: Base-Base interactions energy: -1403.302 where: short stacking energy: -581.161 Base-Backbone interact. energy: -5.514 local terms energy: -609.272881 where: bonds (distance) C4'-P energy: -131.639 bonds (distance) P-C4' energy: -104.587 flat angles C4'-P-C4' energy: -142.373 flat angles P-C4'-P energy: -73.889 tors. eta vs tors. theta energy: -156.784 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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -2043.993202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.993202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.491986 (E_RNA) where: Base-Base interactions energy: -1425.448 where: short stacking energy: -590.107 Base-Backbone interact. energy: -3.887 local terms energy: -618.157602 where: bonds (distance) C4'-P energy: -89.918 bonds (distance) P-C4' energy: -126.789 flat angles C4'-P-C4' energy: -155.138 flat angles P-C4'-P energy: -77.552 tors. eta vs tors. theta energy: -168.760 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: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1866.011435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.011435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.865880 (E_RNA) where: Base-Base interactions energy: -1289.442 where: short stacking energy: -497.613 Base-Backbone interact. energy: -2.512 local terms energy: -577.912245 where: bonds (distance) C4'-P energy: -116.284 bonds (distance) P-C4' energy: -114.388 flat angles C4'-P-C4' energy: -126.232 flat angles P-C4'-P energy: -87.101 tors. eta vs tors. theta energy: -133.908 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2728.901846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2728.901846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2730.766601 (E_RNA) where: Base-Base interactions energy: -1921.073 where: short stacking energy: -802.509 Base-Backbone interact. energy: -3.298 local terms energy: -806.395698 where: bonds (distance) C4'-P energy: -147.254 bonds (distance) P-C4' energy: -153.254 flat angles C4'-P-C4' energy: -168.909 flat angles P-C4'-P energy: -117.136 tors. eta vs tors. theta energy: -219.843 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: 2, replica: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2592.050743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2592.050743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2594.061476 (E_RNA) where: Base-Base interactions energy: -1794.605 where: short stacking energy: -745.808 Base-Backbone interact. energy: -3.600 local terms energy: -795.856558 where: bonds (distance) C4'-P energy: -141.190 bonds (distance) P-C4' energy: -154.563 flat angles C4'-P-C4' energy: -170.926 flat angles P-C4'-P energy: -118.162 tors. eta vs tors. theta energy: -211.016 Dist. restrs. and SS energy: 2.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2569.863368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2569.863368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2572.367144 (E_RNA) where: Base-Base interactions energy: -1791.468 where: short stacking energy: -764.145 Base-Backbone interact. energy: -1.750 local terms energy: -779.148674 where: bonds (distance) C4'-P energy: -128.650 bonds (distance) P-C4' energy: -146.392 flat angles C4'-P-C4' energy: -166.450 flat angles P-C4'-P energy: -117.521 tors. eta vs tors. theta energy: -220.135 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: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -2458.122754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.122754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2460.333722 (E_RNA) where: Base-Base interactions energy: -1726.756 where: short stacking energy: -728.009 Base-Backbone interact. energy: -1.499 local terms energy: -732.078373 where: bonds (distance) C4'-P energy: -130.369 bonds (distance) P-C4' energy: -135.832 flat angles C4'-P-C4' energy: -154.999 flat angles P-C4'-P energy: -111.902 tors. eta vs tors. theta energy: -198.975 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: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -2252.614084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.614084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.617577 (E_RNA) where: Base-Base interactions energy: -1549.356 where: short stacking energy: -644.527 Base-Backbone interact. energy: -6.103 local terms energy: -699.158255 where: bonds (distance) C4'-P energy: -131.314 bonds (distance) P-C4' energy: -139.830 flat angles C4'-P-C4' energy: -151.140 flat angles P-C4'-P energy: -94.824 tors. eta vs tors. theta energy: -182.050 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: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -2192.923485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.923485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.106729 (E_RNA) where: Base-Base interactions energy: -1517.412 where: short stacking energy: -621.877 Base-Backbone interact. energy: 4.821 local terms energy: -683.515955 where: bonds (distance) C4'-P energy: -127.494 bonds (distance) P-C4' energy: -123.677 flat angles C4'-P-C4' energy: -162.591 flat angles P-C4'-P energy: -93.756 tors. eta vs tors. theta energy: -175.998 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -2128.667879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.667879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.297160 (E_RNA) where: Base-Base interactions energy: -1457.123 where: short stacking energy: -593.062 Base-Backbone interact. energy: 5.907 local terms energy: -680.081400 where: bonds (distance) C4'-P energy: -129.729 bonds (distance) P-C4' energy: -128.669 flat angles C4'-P-C4' energy: -150.175 flat angles P-C4'-P energy: -97.525 tors. eta vs tors. theta energy: -173.984 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -2001.136148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.136148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.160400 (E_RNA) where: Base-Base interactions energy: -1378.705 where: short stacking energy: -572.787 Base-Backbone interact. energy: -4.345 local terms energy: -621.110082 where: bonds (distance) C4'-P energy: -129.076 bonds (distance) P-C4' energy: -127.355 flat angles C4'-P-C4' energy: -120.480 flat angles P-C4'-P energy: -90.047 tors. eta vs tors. theta energy: -154.152 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -2007.373485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.373485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.553806 (E_RNA) where: Base-Base interactions energy: -1412.955 where: short stacking energy: -560.609 Base-Backbone interact. energy: -2.728 local terms energy: -595.870974 where: bonds (distance) C4'-P energy: -102.031 bonds (distance) P-C4' energy: -122.413 flat angles C4'-P-C4' energy: -142.786 flat angles P-C4'-P energy: -77.439 tors. eta vs tors. theta energy: -151.202 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: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1895.161676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.161676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.994679 (E_RNA) where: Base-Base interactions energy: -1368.241 where: short stacking energy: -551.584 Base-Backbone interact. energy: -0.991 local terms energy: -528.762170 where: bonds (distance) C4'-P energy: -100.809 bonds (distance) P-C4' energy: -110.170 flat angles C4'-P-C4' energy: -118.807 flat angles P-C4'-P energy: -73.457 tors. eta vs tors. theta energy: -125.518 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: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2713.763552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.763552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.302237 (E_RNA) where: Base-Base interactions energy: -1915.337 where: short stacking energy: -817.808 Base-Backbone interact. energy: -5.586 local terms energy: -796.379383 where: bonds (distance) C4'-P energy: -138.936 bonds (distance) P-C4' energy: -156.808 flat angles C4'-P-C4' energy: -161.582 flat angles P-C4'-P energy: -107.518 tors. eta vs tors. theta energy: -231.537 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: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2610.931582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2610.931582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2613.220267 (E_RNA) where: Base-Base interactions energy: -1819.784 where: short stacking energy: -754.658 Base-Backbone interact. energy: -0.493 local terms energy: -792.943239 where: bonds (distance) C4'-P energy: -141.141 bonds (distance) P-C4' energy: -156.066 flat angles C4'-P-C4' energy: -171.936 flat angles P-C4'-P energy: -104.929 tors. eta vs tors. theta energy: -218.872 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: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2510.216393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2510.216393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2512.718399 (E_RNA) where: Base-Base interactions energy: -1769.401 where: short stacking energy: -717.668 Base-Backbone interact. energy: -2.679 local terms energy: -740.638724 where: bonds (distance) C4'-P energy: -129.219 bonds (distance) P-C4' energy: -136.241 flat angles C4'-P-C4' energy: -163.879 flat angles P-C4'-P energy: -111.105 tors. eta vs tors. theta energy: -200.194 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -2448.069445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2448.069445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.665365 (E_RNA) where: Base-Base interactions energy: -1714.362 where: short stacking energy: -690.379 Base-Backbone interact. energy: -1.243 local terms energy: -736.060071 where: bonds (distance) C4'-P energy: -131.727 bonds (distance) P-C4' energy: -141.543 flat angles C4'-P-C4' energy: -165.827 flat angles P-C4'-P energy: -104.083 tors. eta vs tors. theta energy: -192.880 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -2303.779396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2303.779396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.979860 (E_RNA) where: Base-Base interactions energy: -1605.026 where: short stacking energy: -647.894 Base-Backbone interact. energy: -1.297 local terms energy: -698.657137 where: bonds (distance) C4'-P energy: -108.737 bonds (distance) P-C4' energy: -128.831 flat angles C4'-P-C4' energy: -169.783 flat angles P-C4'-P energy: -101.219 tors. eta vs tors. theta energy: -190.087 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -2219.519941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.519941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.045301 (E_RNA) where: Base-Base interactions energy: -1545.410 where: short stacking energy: -653.121 Base-Backbone interact. energy: 0.382 local terms energy: -677.018197 where: bonds (distance) C4'-P energy: -113.972 bonds (distance) P-C4' energy: -142.446 flat angles C4'-P-C4' energy: -145.075 flat angles P-C4'-P energy: -100.314 tors. eta vs tors. theta energy: -175.212 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -2125.462057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.462057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.390906 (E_RNA) where: Base-Base interactions energy: -1494.940 where: short stacking energy: -630.250 Base-Backbone interact. energy: 12.333 local terms energy: -644.783775 where: bonds (distance) C4'-P energy: -127.028 bonds (distance) P-C4' energy: -123.926 flat angles C4'-P-C4' energy: -127.615 flat angles P-C4'-P energy: -100.979 tors. eta vs tors. theta energy: -165.236 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -2042.577554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.577554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.063954 (E_RNA) where: Base-Base interactions energy: -1453.857 where: short stacking energy: -585.301 Base-Backbone interact. energy: 5.016 local terms energy: -597.223368 where: bonds (distance) C4'-P energy: -114.551 bonds (distance) P-C4' energy: -132.002 flat angles C4'-P-C4' energy: -119.046 flat angles P-C4'-P energy: -86.563 tors. eta vs tors. theta energy: -145.061 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: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1962.254489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.254489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.814812 (E_RNA) where: Base-Base interactions energy: -1389.784 where: short stacking energy: -552.662 Base-Backbone interact. energy: -3.051 local terms energy: -572.980061 where: bonds (distance) C4'-P energy: -143.295 bonds (distance) P-C4' energy: -96.373 flat angles C4'-P-C4' energy: -123.795 flat angles P-C4'-P energy: -75.504 tors. eta vs tors. theta energy: -134.012 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: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1904.523808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.523808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.569257 (E_RNA) where: Base-Base interactions energy: -1371.638 where: short stacking energy: -549.746 Base-Backbone interact. energy: 10.796 local terms energy: -546.727016 where: bonds (distance) C4'-P energy: -94.638 bonds (distance) P-C4' energy: -116.375 flat angles C4'-P-C4' energy: -122.415 flat angles P-C4'-P energy: -79.396 tors. eta vs tors. theta energy: -133.903 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2733.390814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.390814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2734.800477 (E_RNA) where: Base-Base interactions energy: -1910.523 where: short stacking energy: -797.963 Base-Backbone interact. energy: -5.591 local terms energy: -818.686724 where: bonds (distance) C4'-P energy: -132.859 bonds (distance) P-C4' energy: -164.103 flat angles C4'-P-C4' energy: -173.588 flat angles P-C4'-P energy: -121.069 tors. eta vs tors. theta energy: -227.068 Dist. restrs. and SS energy: 1.410 (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: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2624.542754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.542754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2625.960143 (E_RNA) where: Base-Base interactions energy: -1826.381 where: short stacking energy: -793.335 Base-Backbone interact. energy: -6.120 local terms energy: -793.459333 where: bonds (distance) C4'-P energy: -148.881 bonds (distance) P-C4' energy: -151.476 flat angles C4'-P-C4' energy: -166.947 flat angles P-C4'-P energy: -105.581 tors. eta vs tors. theta energy: -220.575 Dist. restrs. and SS energy: 1.417 (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: 433 Temperature: 1.000000 Total energy: -2560.889092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.889092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2563.520367 (E_RNA) where: Base-Base interactions energy: -1788.816 where: short stacking energy: -761.012 Base-Backbone interact. energy: -3.126 local terms energy: -771.578349 where: bonds (distance) C4'-P energy: -143.903 bonds (distance) P-C4' energy: -142.181 flat angles C4'-P-C4' energy: -159.864 flat angles P-C4'-P energy: -109.717 tors. eta vs tors. theta energy: -215.913 Dist. restrs. and SS energy: 2.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -2432.523265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2432.523265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.075948 (E_RNA) where: Base-Base interactions energy: -1697.420 where: short stacking energy: -708.057 Base-Backbone interact. energy: -6.090 local terms energy: -733.565684 where: bonds (distance) C4'-P energy: -139.899 bonds (distance) P-C4' energy: -125.987 flat angles C4'-P-C4' energy: -167.164 flat angles P-C4'-P energy: -99.877 tors. eta vs tors. theta energy: -200.638 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: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -2301.546454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2301.546454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2304.699320 (E_RNA) where: Base-Base interactions energy: -1599.619 where: short stacking energy: -672.050 Base-Backbone interact. energy: -1.889 local terms energy: -703.190868 where: bonds (distance) C4'-P energy: -136.913 bonds (distance) P-C4' energy: -127.648 flat angles C4'-P-C4' energy: -157.947 flat angles P-C4'-P energy: -90.715 tors. eta vs tors. theta energy: -189.968 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -2196.473984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2196.473984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2198.935955 (E_RNA) where: Base-Base interactions energy: -1536.414 where: short stacking energy: -663.264 Base-Backbone interact. energy: 0.956 local terms energy: -663.477965 where: bonds (distance) C4'-P energy: -141.145 bonds (distance) P-C4' energy: -110.772 flat angles C4'-P-C4' energy: -148.111 flat angles P-C4'-P energy: -76.217 tors. eta vs tors. theta energy: -187.233 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -2072.939461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.939461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.900408 (E_RNA) where: Base-Base interactions energy: -1466.700 where: short stacking energy: -575.904 Base-Backbone interact. energy: -1.784 local terms energy: -607.416681 where: bonds (distance) C4'-P energy: -120.657 bonds (distance) P-C4' energy: -102.562 flat angles C4'-P-C4' energy: -137.089 flat angles P-C4'-P energy: -102.353 tors. eta vs tors. theta energy: -144.755 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -2067.389110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.389110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.258418 (E_RNA) where: Base-Base interactions energy: -1423.231 where: short stacking energy: -569.743 Base-Backbone interact. energy: -0.053 local terms energy: -646.974105 where: bonds (distance) C4'-P energy: -127.779 bonds (distance) P-C4' energy: -125.628 flat angles C4'-P-C4' energy: -145.893 flat angles P-C4'-P energy: -96.801 tors. eta vs tors. theta energy: -150.873 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: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1980.828164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.828164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.177996 (E_RNA) where: Base-Base interactions energy: -1369.553 where: short stacking energy: -556.756 Base-Backbone interact. energy: -0.849 local terms energy: -613.775237 where: bonds (distance) C4'-P energy: -115.046 bonds (distance) P-C4' energy: -127.381 flat angles C4'-P-C4' energy: -135.601 flat angles P-C4'-P energy: -79.580 tors. eta vs tors. theta energy: -156.167 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: 433 Temperature: 1.350000 Total energy: -1871.519126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.519126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.110663 (E_RNA) where: Base-Base interactions energy: -1304.321 where: short stacking energy: -535.029 Base-Backbone interact. energy: 0.734 local terms energy: -572.524295 where: bonds (distance) C4'-P energy: -102.574 bonds (distance) P-C4' energy: -126.533 flat angles C4'-P-C4' energy: -114.751 flat angles P-C4'-P energy: -95.999 tors. eta vs tors. theta energy: -132.667 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: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2706.302087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.302087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.902926 (E_RNA) where: Base-Base interactions energy: -1884.326 where: short stacking energy: -795.677 Base-Backbone interact. energy: -7.548 local terms energy: -816.029567 where: bonds (distance) C4'-P energy: -152.833 bonds (distance) P-C4' energy: -135.078 flat angles C4'-P-C4' energy: -176.002 flat angles P-C4'-P energy: -119.818 tors. eta vs tors. theta energy: -232.299 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2613.440489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2613.440489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2615.363412 (E_RNA) where: Base-Base interactions energy: -1830.607 where: short stacking energy: -782.441 Base-Backbone interact. energy: 0.065 local terms energy: -784.821151 where: bonds (distance) C4'-P energy: -132.250 bonds (distance) P-C4' energy: -140.570 flat angles C4'-P-C4' energy: -166.682 flat angles P-C4'-P energy: -113.576 tors. eta vs tors. theta energy: -231.744 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: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2518.053003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.053003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2519.441954 (E_RNA) where: Base-Base interactions energy: -1762.924 where: short stacking energy: -712.006 Base-Backbone interact. energy: 0.842 local terms energy: -757.359854 where: bonds (distance) C4'-P energy: -149.532 bonds (distance) P-C4' energy: -132.561 flat angles C4'-P-C4' energy: -166.447 flat angles P-C4'-P energy: -109.510 tors. eta vs tors. theta energy: -199.311 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -2470.753360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.753360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2474.008843 (E_RNA) where: Base-Base interactions energy: -1709.018 where: short stacking energy: -715.943 Base-Backbone interact. energy: -4.733 local terms energy: -760.257036 where: bonds (distance) C4'-P energy: -144.015 bonds (distance) P-C4' energy: -160.707 flat angles C4'-P-C4' energy: -158.336 flat angles P-C4'-P energy: -93.912 tors. eta vs tors. theta energy: -203.288 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: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -2325.808542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2325.808542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2327.805386 (E_RNA) where: Base-Base interactions energy: -1623.857 where: short stacking energy: -681.050 Base-Backbone interact. energy: -2.439 local terms energy: -701.509956 where: bonds (distance) C4'-P energy: -135.968 bonds (distance) P-C4' energy: -138.747 flat angles C4'-P-C4' energy: -148.422 flat angles P-C4'-P energy: -92.691 tors. eta vs tors. theta energy: -185.682 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -2225.344389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2225.344389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.173469 (E_RNA) where: Base-Base interactions energy: -1536.814 where: short stacking energy: -619.894 Base-Backbone interact. energy: -3.995 local terms energy: -689.363921 where: bonds (distance) C4'-P energy: -129.010 bonds (distance) P-C4' energy: -146.041 flat angles C4'-P-C4' energy: -152.172 flat angles P-C4'-P energy: -88.987 tors. eta vs tors. theta energy: -173.154 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: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -2158.619554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2158.619554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.682845 (E_RNA) where: Base-Base interactions energy: -1474.622 where: short stacking energy: -603.355 Base-Backbone interact. energy: -1.513 local terms energy: -684.547855 where: bonds (distance) C4'-P energy: -132.731 bonds (distance) P-C4' energy: -142.448 flat angles C4'-P-C4' energy: -152.901 flat angles P-C4'-P energy: -93.263 tors. eta vs tors. theta energy: -163.205 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: 8, replica: 7 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -2041.114650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.114650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.171108 (E_RNA) where: Base-Base interactions energy: -1406.563 where: short stacking energy: -589.038 Base-Backbone interact. energy: 1.293 local terms energy: -638.901729 where: bonds (distance) C4'-P energy: -112.321 bonds (distance) P-C4' energy: -132.320 flat angles C4'-P-C4' energy: -144.104 flat angles P-C4'-P energy: -93.992 tors. eta vs tors. theta energy: -156.164 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1934.015123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.015123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.134377 (E_RNA) where: Base-Base interactions energy: -1334.017 where: short stacking energy: -543.047 Base-Backbone interact. energy: -3.092 local terms energy: -602.026214 where: bonds (distance) C4'-P energy: -132.501 bonds (distance) P-C4' energy: -126.995 flat angles C4'-P-C4' energy: -130.680 flat angles P-C4'-P energy: -71.921 tors. eta vs tors. theta energy: -139.929 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: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1862.653553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.653553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.150227 (E_RNA) where: Base-Base interactions energy: -1335.611 where: short stacking energy: -529.841 Base-Backbone interact. energy: 6.955 local terms energy: -546.494486 where: bonds (distance) C4'-P energy: -107.875 bonds (distance) P-C4' energy: -105.527 flat angles C4'-P-C4' energy: -139.081 flat angles P-C4'-P energy: -72.592 tors. eta vs tors. theta energy: -121.419 Dist. restrs. and SS energy: 12.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2705.594152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.594152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.374642 (E_RNA) where: Base-Base interactions energy: -1888.076 where: short stacking energy: -779.363 Base-Backbone interact. energy: -2.975 local terms energy: -816.324190 where: bonds (distance) C4'-P energy: -154.027 bonds (distance) P-C4' energy: -156.604 flat angles C4'-P-C4' energy: -174.549 flat angles P-C4'-P energy: -100.758 tors. eta vs tors. theta energy: -230.386 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2618.573415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2618.573415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.123821 (E_RNA) where: Base-Base interactions energy: -1803.868 where: short stacking energy: -758.271 Base-Backbone interact. energy: -3.527 local terms energy: -812.728860 where: bonds (distance) C4'-P energy: -144.016 bonds (distance) P-C4' energy: -149.860 flat angles C4'-P-C4' energy: -172.444 flat angles P-C4'-P energy: -123.749 tors. eta vs tors. theta energy: -222.661 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2546.450779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2546.450779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2548.697532 (E_RNA) where: Base-Base interactions energy: -1790.226 where: short stacking energy: -747.313 Base-Backbone interact. energy: 0.728 local terms energy: -759.200364 where: bonds (distance) C4'-P energy: -131.315 bonds (distance) P-C4' energy: -150.059 flat angles C4'-P-C4' energy: -153.434 flat angles P-C4'-P energy: -119.357 tors. eta vs tors. theta energy: -205.035 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -2433.550451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.550451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.914403 (E_RNA) where: Base-Base interactions energy: -1719.342 where: short stacking energy: -699.747 Base-Backbone interact. energy: -0.893 local terms energy: -715.679555 where: bonds (distance) C4'-P energy: -140.114 bonds (distance) P-C4' energy: -140.321 flat angles C4'-P-C4' energy: -141.505 flat angles P-C4'-P energy: -95.189 tors. eta vs tors. theta energy: -198.551 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -2253.542523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2253.542523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.538965 (E_RNA) where: Base-Base interactions energy: -1573.717 where: short stacking energy: -629.481 Base-Backbone interact. energy: -0.152 local terms energy: -681.670488 where: bonds (distance) C4'-P energy: -119.168 bonds (distance) P-C4' energy: -132.339 flat angles C4'-P-C4' energy: -145.828 flat angles P-C4'-P energy: -103.391 tors. eta vs tors. theta energy: -180.944 Dist. restrs. and SS energy: 1.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -2227.018157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.018157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.881921 (E_RNA) where: Base-Base interactions energy: -1527.796 where: short stacking energy: -633.103 Base-Backbone interact. energy: -2.603 local terms energy: -698.483752 where: bonds (distance) C4'-P energy: -121.023 bonds (distance) P-C4' energy: -136.221 flat angles C4'-P-C4' energy: -164.057 flat angles P-C4'-P energy: -96.435 tors. eta vs tors. theta energy: -180.748 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -2188.704469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.704469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.751999 (E_RNA) where: Base-Base interactions energy: -1518.032 where: short stacking energy: -617.791 Base-Backbone interact. energy: -2.139 local terms energy: -671.580416 where: bonds (distance) C4'-P energy: -136.639 bonds (distance) P-C4' energy: -134.012 flat angles C4'-P-C4' energy: -138.399 flat angles P-C4'-P energy: -100.518 tors. eta vs tors. theta energy: -162.013 Dist. restrs. and SS energy: 3.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -2100.487566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.487566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.044005 (E_RNA) where: Base-Base interactions energy: -1460.858 where: short stacking energy: -591.925 Base-Backbone interact. energy: -3.428 local terms energy: -638.758233 where: bonds (distance) C4'-P energy: -120.721 bonds (distance) P-C4' energy: -114.789 flat angles C4'-P-C4' energy: -149.243 flat angles P-C4'-P energy: -92.786 tors. eta vs tors. theta energy: -161.220 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1943.814182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.814182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.334596 (E_RNA) where: Base-Base interactions energy: -1335.944 where: short stacking energy: -570.921 Base-Backbone interact. energy: -3.440 local terms energy: -607.950439 where: bonds (distance) C4'-P energy: -102.763 bonds (distance) P-C4' energy: -125.577 flat angles C4'-P-C4' energy: -141.434 flat angles P-C4'-P energy: -93.122 tors. eta vs tors. theta energy: -145.054 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1887.005599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.005599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.628599 (E_RNA) where: Base-Base interactions energy: -1313.528 where: short stacking energy: -515.784 Base-Backbone interact. energy: -1.900 local terms energy: -574.200994 where: bonds (distance) C4'-P energy: -112.488 bonds (distance) P-C4' energy: -115.146 flat angles C4'-P-C4' energy: -111.653 flat angles P-C4'-P energy: -93.187 tors. eta vs tors. theta energy: -141.727 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: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2719.678429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.678429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.535902 (E_RNA) where: Base-Base interactions energy: -1884.858 where: short stacking energy: -800.043 Base-Backbone interact. energy: -4.388 local terms energy: -832.289500 where: bonds (distance) C4'-P energy: -160.616 bonds (distance) P-C4' energy: -154.609 flat angles C4'-P-C4' energy: -173.556 flat angles P-C4'-P energy: -113.642 tors. eta vs tors. theta energy: -229.866 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: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2686.146075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.146075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2687.856294 (E_RNA) where: Base-Base interactions energy: -1869.661 where: short stacking energy: -791.644 Base-Backbone interact. energy: -2.445 local terms energy: -815.749823 where: bonds (distance) C4'-P energy: -147.517 bonds (distance) P-C4' energy: -156.135 flat angles C4'-P-C4' energy: -174.660 flat angles P-C4'-P energy: -117.157 tors. eta vs tors. theta energy: -220.281 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2550.385833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.385833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.773103 (E_RNA) where: Base-Base interactions energy: -1757.735 where: short stacking energy: -723.079 Base-Backbone interact. energy: -1.196 local terms energy: -792.841739 where: bonds (distance) C4'-P energy: -143.395 bonds (distance) P-C4' energy: -149.914 flat angles C4'-P-C4' energy: -166.385 flat angles P-C4'-P energy: -113.099 tors. eta vs tors. theta energy: -220.049 Dist. restrs. and SS energy: 1.387 (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: 436 Temperature: 1.050000 Total energy: -2443.645296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.645296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.332367 (E_RNA) where: Base-Base interactions energy: -1685.850 where: short stacking energy: -686.835 Base-Backbone interact. energy: -3.318 local terms energy: -758.164510 where: bonds (distance) C4'-P energy: -138.479 bonds (distance) P-C4' energy: -142.319 flat angles C4'-P-C4' energy: -164.820 flat angles P-C4'-P energy: -107.889 tors. eta vs tors. theta energy: -204.657 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -2271.156876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.156876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.842384 (E_RNA) where: Base-Base interactions energy: -1550.236 where: short stacking energy: -655.613 Base-Backbone interact. energy: -5.917 local terms energy: -716.689291 where: bonds (distance) C4'-P energy: -118.428 bonds (distance) P-C4' energy: -147.438 flat angles C4'-P-C4' energy: -162.775 flat angles P-C4'-P energy: -97.848 tors. eta vs tors. theta energy: -190.201 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -2245.152080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2245.152080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2248.515220 (E_RNA) where: Base-Base interactions energy: -1555.773 where: short stacking energy: -654.469 Base-Backbone interact. energy: 1.413 local terms energy: -694.154785 where: bonds (distance) C4'-P energy: -138.095 bonds (distance) P-C4' energy: -140.306 flat angles C4'-P-C4' energy: -136.939 flat angles P-C4'-P energy: -88.531 tors. eta vs tors. theta energy: -190.283 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -2110.939259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.939259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.553310 (E_RNA) where: Base-Base interactions energy: -1471.724 where: short stacking energy: -593.903 Base-Backbone interact. energy: 0.031 local terms energy: -641.860638 where: bonds (distance) C4'-P energy: -133.353 bonds (distance) P-C4' energy: -137.879 flat angles C4'-P-C4' energy: -134.465 flat angles P-C4'-P energy: -83.337 tors. eta vs tors. theta energy: -152.827 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: 8, replica: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -2046.448697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.448697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.088799 (E_RNA) where: Base-Base interactions energy: -1408.732 where: short stacking energy: -577.445 Base-Backbone interact. energy: -5.134 local terms energy: -635.222493 where: bonds (distance) C4'-P energy: -131.216 bonds (distance) P-C4' energy: -121.651 flat angles C4'-P-C4' energy: -142.342 flat angles P-C4'-P energy: -82.492 tors. eta vs tors. theta energy: -157.522 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: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -2009.737222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.737222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.376410 (E_RNA) where: Base-Base interactions energy: -1424.010 where: short stacking energy: -598.216 Base-Backbone interact. energy: 0.865 local terms energy: -591.231739 where: bonds (distance) C4'-P energy: -110.572 bonds (distance) P-C4' energy: -97.220 flat angles C4'-P-C4' energy: -143.357 flat angles P-C4'-P energy: -79.942 tors. eta vs tors. theta energy: -160.141 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: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1881.003164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.003164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.350856 (E_RNA) where: Base-Base interactions energy: -1308.698 where: short stacking energy: -523.975 Base-Backbone interact. energy: -0.981 local terms energy: -576.671261 where: bonds (distance) C4'-P energy: -102.297 bonds (distance) P-C4' energy: -126.470 flat angles C4'-P-C4' energy: -123.512 flat angles P-C4'-P energy: -75.897 tors. eta vs tors. theta energy: -148.495 Dist. restrs. and SS energy: 5.348 (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: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2731.584819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.584819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.482049 (E_RNA) where: Base-Base interactions energy: -1916.219 where: short stacking energy: -805.355 Base-Backbone interact. energy: -7.039 local terms energy: -810.223889 where: bonds (distance) C4'-P energy: -136.552 bonds (distance) P-C4' energy: -156.666 flat angles C4'-P-C4' energy: -175.814 flat angles P-C4'-P energy: -114.390 tors. eta vs tors. theta energy: -226.802 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2627.962886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.962886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.081176 (E_RNA) where: Base-Base interactions energy: -1837.877 where: short stacking energy: -766.859 Base-Backbone interact. energy: -2.001 local terms energy: -789.203323 where: bonds (distance) C4'-P energy: -153.440 bonds (distance) P-C4' energy: -139.938 flat angles C4'-P-C4' energy: -166.791 flat angles P-C4'-P energy: -115.825 tors. eta vs tors. theta energy: -213.210 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2553.885270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.885270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.015359 (E_RNA) where: Base-Base interactions energy: -1833.402 where: short stacking energy: -749.991 Base-Backbone interact. energy: -4.420 local terms energy: -717.193737 where: bonds (distance) C4'-P energy: -117.543 bonds (distance) P-C4' energy: -125.864 flat angles C4'-P-C4' energy: -170.465 flat angles P-C4'-P energy: -85.879 tors. eta vs tors. theta energy: -217.442 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -2444.558615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.558615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.688126 (E_RNA) where: Base-Base interactions energy: -1709.599 where: short stacking energy: -706.038 Base-Backbone interact. energy: -1.212 local terms energy: -736.877486 where: bonds (distance) C4'-P energy: -138.246 bonds (distance) P-C4' energy: -147.525 flat angles C4'-P-C4' energy: -156.276 flat angles P-C4'-P energy: -88.069 tors. eta vs tors. theta energy: -206.760 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -2302.680788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2302.680788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2303.382488 (E_RNA) where: Base-Base interactions energy: -1593.109 where: short stacking energy: -669.844 Base-Backbone interact. energy: -0.223 local terms energy: -710.050544 where: bonds (distance) C4'-P energy: -125.746 bonds (distance) P-C4' energy: -141.504 flat angles C4'-P-C4' energy: -152.665 flat angles P-C4'-P energy: -98.532 tors. eta vs tors. theta energy: -191.604 Dist. restrs. and SS energy: 0.702 (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: 2 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -2222.257286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2222.257286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.766727 (E_RNA) where: Base-Base interactions energy: -1554.529 where: short stacking energy: -662.520 Base-Backbone interact. energy: -2.170 local terms energy: -667.067374 where: bonds (distance) C4'-P energy: -112.196 bonds (distance) P-C4' energy: -125.370 flat angles C4'-P-C4' energy: -151.064 flat angles P-C4'-P energy: -98.834 tors. eta vs tors. theta energy: -179.604 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -2180.176557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.176557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.512832 (E_RNA) where: Base-Base interactions energy: -1509.782 where: short stacking energy: -651.138 Base-Backbone interact. energy: -3.448 local terms energy: -670.283272 where: bonds (distance) C4'-P energy: -131.324 bonds (distance) P-C4' energy: -120.529 flat angles C4'-P-C4' energy: -134.970 flat angles P-C4'-P energy: -94.930 tors. eta vs tors. theta energy: -188.530 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: 3 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -2030.884025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.884025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.637508 (E_RNA) where: Base-Base interactions energy: -1437.344 where: short stacking energy: -584.037 Base-Backbone interact. energy: -1.308 local terms energy: -595.984779 where: bonds (distance) C4'-P energy: -125.544 bonds (distance) P-C4' energy: -114.294 flat angles C4'-P-C4' energy: -135.836 flat angles P-C4'-P energy: -82.575 tors. eta vs tors. theta energy: -137.737 Dist. restrs. and SS energy: 3.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -2021.285304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.285304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.157395 (E_RNA) where: Base-Base interactions energy: -1409.154 where: short stacking energy: -545.527 Base-Backbone interact. energy: 0.881 local terms energy: -615.884361 where: bonds (distance) C4'-P energy: -118.137 bonds (distance) P-C4' energy: -122.349 flat angles C4'-P-C4' energy: -144.770 flat angles P-C4'-P energy: -82.099 tors. eta vs tors. theta energy: -148.530 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1919.718940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.718940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.588818 (E_RNA) where: Base-Base interactions energy: -1333.673 where: short stacking energy: -546.551 Base-Backbone interact. energy: -0.212 local terms energy: -589.703821 where: bonds (distance) C4'-P energy: -117.091 bonds (distance) P-C4' energy: -109.756 flat angles C4'-P-C4' energy: -141.881 flat angles P-C4'-P energy: -83.917 tors. eta vs tors. theta energy: -137.060 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: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2698.076966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2698.076966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2699.270046 (E_RNA) where: Base-Base interactions energy: -1851.767 where: short stacking energy: -780.723 Base-Backbone interact. energy: -5.159 local terms energy: -842.343825 where: bonds (distance) C4'-P energy: -143.180 bonds (distance) P-C4' energy: -150.040 flat angles C4'-P-C4' energy: -186.098 flat angles P-C4'-P energy: -123.461 tors. eta vs tors. theta energy: -239.565 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2638.711355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.711355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2640.206909 (E_RNA) where: Base-Base interactions energy: -1866.042 where: short stacking energy: -767.597 Base-Backbone interact. energy: -0.660 local terms energy: -773.504614 where: bonds (distance) C4'-P energy: -138.824 bonds (distance) P-C4' energy: -150.000 flat angles C4'-P-C4' energy: -169.550 flat angles P-C4'-P energy: -102.552 tors. eta vs tors. theta energy: -212.578 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2575.880903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2575.880903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2580.147978 (E_RNA) where: Base-Base interactions energy: -1809.812 where: short stacking energy: -760.156 Base-Backbone interact. energy: -4.343 local terms energy: -765.992735 where: bonds (distance) C4'-P energy: -136.380 bonds (distance) P-C4' energy: -137.721 flat angles C4'-P-C4' energy: -156.158 flat angles P-C4'-P energy: -116.977 tors. eta vs tors. theta energy: -218.756 Dist. restrs. and SS energy: 4.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -2419.476532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2419.476532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2430.448806 (E_RNA) where: Base-Base interactions energy: -1681.929 where: short stacking energy: -726.567 Base-Backbone interact. energy: 2.310 local terms energy: -750.829544 where: bonds (distance) C4'-P energy: -130.086 bonds (distance) P-C4' energy: -136.869 flat angles C4'-P-C4' energy: -164.017 flat angles P-C4'-P energy: -114.447 tors. eta vs tors. theta energy: -205.410 Dist. restrs. and SS energy: 10.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -2271.222936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2271.222936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2274.063339 (E_RNA) where: Base-Base interactions energy: -1545.130 where: short stacking energy: -626.039 Base-Backbone interact. energy: -4.262 local terms energy: -724.671467 where: bonds (distance) C4'-P energy: -153.305 bonds (distance) P-C4' energy: -146.919 flat angles C4'-P-C4' energy: -149.668 flat angles P-C4'-P energy: -91.614 tors. eta vs tors. theta energy: -183.165 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: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -2206.531786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.531786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.429179 (E_RNA) where: Base-Base interactions energy: -1534.872 where: short stacking energy: -629.358 Base-Backbone interact. energy: -5.726 local terms energy: -668.831306 where: bonds (distance) C4'-P energy: -143.463 bonds (distance) P-C4' energy: -132.276 flat angles C4'-P-C4' energy: -149.710 flat angles P-C4'-P energy: -81.169 tors. eta vs tors. theta energy: -162.214 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: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -2139.495629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2139.495629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.368808 (E_RNA) where: Base-Base interactions energy: -1499.469 where: short stacking energy: -624.405 Base-Backbone interact. energy: -0.548 local terms energy: -641.352187 where: bonds (distance) C4'-P energy: -121.658 bonds (distance) P-C4' energy: -126.564 flat angles C4'-P-C4' energy: -152.855 flat angles P-C4'-P energy: -80.474 tors. eta vs tors. theta energy: -159.801 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -2054.390362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.390362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.438660 (E_RNA) where: Base-Base interactions energy: -1417.183 where: short stacking energy: -585.514 Base-Backbone interact. energy: -3.111 local terms energy: -638.144233 where: bonds (distance) C4'-P energy: -95.138 bonds (distance) P-C4' energy: -124.008 flat angles C4'-P-C4' energy: -160.003 flat angles P-C4'-P energy: -88.536 tors. eta vs tors. theta energy: -170.458 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: 9, replica: 9 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1973.034654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.034654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.334239 (E_RNA) where: Base-Base interactions energy: -1358.030 where: short stacking energy: -546.399 Base-Backbone interact. energy: 1.930 local terms energy: -621.234554 where: bonds (distance) C4'-P energy: -103.449 bonds (distance) P-C4' energy: -130.730 flat angles C4'-P-C4' energy: -143.307 flat angles P-C4'-P energy: -91.560 tors. eta vs tors. theta energy: -152.187 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: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1882.876702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.876702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.934406 (E_RNA) where: Base-Base interactions energy: -1333.319 where: short stacking energy: -517.482 Base-Backbone interact. energy: 4.395 local terms energy: -558.010619 where: bonds (distance) C4'-P energy: -120.546 bonds (distance) P-C4' energy: -112.673 flat angles C4'-P-C4' energy: -121.628 flat angles P-C4'-P energy: -68.121 tors. eta vs tors. theta energy: -135.043 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: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -2673.073786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2673.073786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.259748 (E_RNA) where: Base-Base interactions energy: -1851.427 where: short stacking energy: -786.797 Base-Backbone interact. energy: -8.148 local terms energy: -815.684906 where: bonds (distance) C4'-P energy: -146.595 bonds (distance) P-C4' energy: -143.384 flat angles C4'-P-C4' energy: -178.991 flat angles P-C4'-P energy: -119.470 tors. eta vs tors. theta energy: -227.244 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2640.621086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2640.621086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.829802 (E_RNA) where: Base-Base interactions energy: -1841.983 where: short stacking energy: -782.202 Base-Backbone interact. energy: -6.653 local terms energy: -793.193948 where: bonds (distance) C4'-P energy: -144.085 bonds (distance) P-C4' energy: -142.554 flat angles C4'-P-C4' energy: -168.035 flat angles P-C4'-P energy: -105.863 tors. eta vs tors. theta energy: -232.657 Dist. restrs. and SS energy: 1.209 (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: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2563.842804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2563.842804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2565.482235 (E_RNA) where: Base-Base interactions energy: -1796.277 where: short stacking energy: -739.307 Base-Backbone interact. energy: -2.604 local terms energy: -766.601182 where: bonds (distance) C4'-P energy: -146.252 bonds (distance) P-C4' energy: -145.380 flat angles C4'-P-C4' energy: -158.580 flat angles P-C4'-P energy: -106.857 tors. eta vs tors. theta energy: -209.533 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: 4, replica: 1 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -2413.266693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2413.266693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2419.769971 (E_RNA) where: Base-Base interactions energy: -1689.733 where: short stacking energy: -696.811 Base-Backbone interact. energy: -5.143 local terms energy: -724.893492 where: bonds (distance) C4'-P energy: -124.683 bonds (distance) P-C4' energy: -150.747 flat angles C4'-P-C4' energy: -157.554 flat angles P-C4'-P energy: -94.408 tors. eta vs tors. theta energy: -197.501 Dist. restrs. and SS energy: 6.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -2270.465893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2270.465893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2273.607096 (E_RNA) where: Base-Base interactions energy: -1555.506 where: short stacking energy: -673.213 Base-Backbone interact. energy: -3.053 local terms energy: -715.048330 where: bonds (distance) C4'-P energy: -112.122 bonds (distance) P-C4' energy: -146.352 flat angles C4'-P-C4' energy: -160.833 flat angles P-C4'-P energy: -101.065 tors. eta vs tors. theta energy: -194.676 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: 6, replica: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -2174.038447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.038447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2176.787470 (E_RNA) where: Base-Base interactions energy: -1512.637 where: short stacking energy: -629.508 Base-Backbone interact. energy: 2.536 local terms energy: -666.686452 where: bonds (distance) C4'-P energy: -132.344 bonds (distance) P-C4' energy: -122.834 flat angles C4'-P-C4' energy: -157.444 flat angles P-C4'-P energy: -87.129 tors. eta vs tors. theta energy: -166.936 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: 7, replica: 2 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -2170.363845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.363845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.931205 (E_RNA) where: Base-Base interactions energy: -1510.834 where: short stacking energy: -616.066 Base-Backbone interact. energy: -4.714 local terms energy: -657.383057 where: bonds (distance) C4'-P energy: -128.474 bonds (distance) P-C4' energy: -135.456 flat angles C4'-P-C4' energy: -131.143 flat angles P-C4'-P energy: -92.240 tors. eta vs tors. theta energy: -170.070 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: 8, replica: 9 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -2045.936156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.936156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.458359 (E_RNA) where: Base-Base interactions energy: -1413.143 where: short stacking energy: -564.998 Base-Backbone interact. energy: -2.589 local terms energy: -633.726555 where: bonds (distance) C4'-P energy: -129.546 bonds (distance) P-C4' energy: -136.010 flat angles C4'-P-C4' energy: -141.750 flat angles P-C4'-P energy: -75.970 tors. eta vs tors. theta energy: -150.451 Dist. restrs. and SS energy: 3.522 (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: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1971.863142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.863142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.157154 (E_RNA) where: Base-Base interactions energy: -1407.215 where: short stacking energy: -568.324 Base-Backbone interact. energy: -0.949 local terms energy: -567.993793 where: bonds (distance) C4'-P energy: -100.639 bonds (distance) P-C4' energy: -129.211 flat angles C4'-P-C4' energy: -114.889 flat angles P-C4'-P energy: -78.073 tors. eta vs tors. theta energy: -145.182 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1897.692377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.692377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.402799 (E_RNA) where: Base-Base interactions energy: -1310.017 where: short stacking energy: -537.798 Base-Backbone interact. energy: -0.630 local terms energy: -591.756215 where: bonds (distance) C4'-P energy: -107.985 bonds (distance) P-C4' energy: -123.222 flat angles C4'-P-C4' energy: -149.727 flat angles P-C4'-P energy: -74.196 tors. eta vs tors. theta energy: -136.626 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2694.944332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2694.944332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2696.359898 (E_RNA) where: Base-Base interactions energy: -1890.498 where: short stacking energy: -790.629 Base-Backbone interact. energy: -6.325 local terms energy: -799.537025 where: bonds (distance) C4'-P energy: -146.725 bonds (distance) P-C4' energy: -148.939 flat angles C4'-P-C4' energy: -159.889 flat angles P-C4'-P energy: -120.002 tors. eta vs tors. theta energy: -223.982 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2587.406230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2587.406230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.471158 (E_RNA) where: Base-Base interactions energy: -1785.642 where: short stacking energy: -745.239 Base-Backbone interact. energy: -8.304 local terms energy: -794.525431 where: bonds (distance) C4'-P energy: -149.280 bonds (distance) P-C4' energy: -142.821 flat angles C4'-P-C4' energy: -166.757 flat angles P-C4'-P energy: -120.030 tors. eta vs tors. theta energy: -215.637 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2558.509977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.509977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.300199 (E_RNA) where: Base-Base interactions energy: -1795.253 where: short stacking energy: -736.013 Base-Backbone interact. energy: -2.661 local terms energy: -763.385669 where: bonds (distance) C4'-P energy: -134.504 bonds (distance) P-C4' energy: -149.941 flat angles C4'-P-C4' energy: -161.104 flat angles P-C4'-P energy: -109.472 tors. eta vs tors. theta energy: -208.363 Dist. restrs. and SS energy: 2.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -2444.719209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.719209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.376456 (E_RNA) where: Base-Base interactions energy: -1702.089 where: short stacking energy: -717.060 Base-Backbone interact. energy: -3.618 local terms energy: -742.669490 where: bonds (distance) C4'-P energy: -133.534 bonds (distance) P-C4' energy: -128.260 flat angles C4'-P-C4' energy: -168.190 flat angles P-C4'-P energy: -107.556 tors. eta vs tors. theta energy: -205.129 Dist. restrs. and SS energy: 3.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -2288.675116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.675116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.531639 (E_RNA) where: Base-Base interactions energy: -1583.693 where: short stacking energy: -673.735 Base-Backbone interact. energy: -2.717 local terms energy: -704.121020 where: bonds (distance) C4'-P energy: -133.997 bonds (distance) P-C4' energy: -114.227 flat angles C4'-P-C4' energy: -162.326 flat angles P-C4'-P energy: -112.742 tors. eta vs tors. theta energy: -180.829 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: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -2174.832307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.832307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.088968 (E_RNA) where: Base-Base interactions energy: -1529.393 where: short stacking energy: -632.124 Base-Backbone interact. energy: -2.634 local terms energy: -647.061766 where: bonds (distance) C4'-P energy: -116.655 bonds (distance) P-C4' energy: -122.086 flat angles C4'-P-C4' energy: -142.995 flat angles P-C4'-P energy: -104.393 tors. eta vs tors. theta energy: -160.933 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -2154.229857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2154.229857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2156.709603 (E_RNA) where: Base-Base interactions energy: -1502.565 where: short stacking energy: -624.164 Base-Backbone interact. energy: 1.420 local terms energy: -655.565234 where: bonds (distance) C4'-P energy: -124.468 bonds (distance) P-C4' energy: -137.187 flat angles C4'-P-C4' energy: -140.257 flat angles P-C4'-P energy: -101.412 tors. eta vs tors. theta energy: -152.241 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -2049.039434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.039434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.199542 (E_RNA) where: Base-Base interactions energy: -1439.137 where: short stacking energy: -603.180 Base-Backbone interact. energy: -2.027 local terms energy: -610.035455 where: bonds (distance) C4'-P energy: -121.870 bonds (distance) P-C4' energy: -133.828 flat angles C4'-P-C4' energy: -129.476 flat angles P-C4'-P energy: -70.198 tors. eta vs tors. theta energy: -154.664 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: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1969.557322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.557322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.749413 (E_RNA) where: Base-Base interactions energy: -1371.141 where: short stacking energy: -576.539 Base-Backbone interact. energy: 0.660 local terms energy: -603.268399 where: bonds (distance) C4'-P energy: -110.238 bonds (distance) P-C4' energy: -121.237 flat angles C4'-P-C4' energy: -135.483 flat angles P-C4'-P energy: -90.680 tors. eta vs tors. theta energy: -145.631 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: 10, replica: 3 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1867.315677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.315677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.629784 (E_RNA) where: Base-Base interactions energy: -1300.604 where: short stacking energy: -528.663 Base-Backbone interact. energy: 4.722 local terms energy: -577.747333 where: bonds (distance) C4'-P energy: -113.524 bonds (distance) P-C4' energy: -108.051 flat angles C4'-P-C4' energy: -137.274 flat angles P-C4'-P energy: -76.070 tors. eta vs tors. theta energy: -142.829 Dist. restrs. and SS energy: 6.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2702.435956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2702.435956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.119859 (E_RNA) where: Base-Base interactions energy: -1846.919 where: short stacking energy: -807.988 Base-Backbone interact. energy: -3.541 local terms energy: -855.660084 where: bonds (distance) C4'-P energy: -155.170 bonds (distance) P-C4' energy: -157.836 flat angles C4'-P-C4' energy: -179.195 flat angles P-C4'-P energy: -122.718 tors. eta vs tors. theta energy: -240.742 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2599.575353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2599.575353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2600.888070 (E_RNA) where: Base-Base interactions energy: -1802.095 where: short stacking energy: -771.312 Base-Backbone interact. energy: -2.289 local terms energy: -796.503345 where: bonds (distance) C4'-P energy: -142.594 bonds (distance) P-C4' energy: -153.435 flat angles C4'-P-C4' energy: -165.561 flat angles P-C4'-P energy: -110.221 tors. eta vs tors. theta energy: -224.692 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2574.152794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2574.152794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.038627 (E_RNA) where: Base-Base interactions energy: -1793.221 where: short stacking energy: -766.730 Base-Backbone interact. energy: -5.666 local terms energy: -778.151410 where: bonds (distance) C4'-P energy: -136.330 bonds (distance) P-C4' energy: -134.727 flat angles C4'-P-C4' energy: -176.318 flat angles P-C4'-P energy: -107.524 tors. eta vs tors. theta energy: -223.253 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -2447.539316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.539316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2451.295583 (E_RNA) where: Base-Base interactions energy: -1700.129 where: short stacking energy: -718.045 Base-Backbone interact. energy: -3.771 local terms energy: -747.395473 where: bonds (distance) C4'-P energy: -140.844 bonds (distance) P-C4' energy: -143.435 flat angles C4'-P-C4' energy: -161.351 flat angles P-C4'-P energy: -99.115 tors. eta vs tors. theta energy: -202.650 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: 5 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -2252.153598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.153598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.180111 (E_RNA) where: Base-Base interactions energy: -1536.171 where: short stacking energy: -644.698 Base-Backbone interact. energy: -6.468 local terms energy: -711.541252 where: bonds (distance) C4'-P energy: -126.627 bonds (distance) P-C4' energy: -140.390 flat angles C4'-P-C4' energy: -147.310 flat angles P-C4'-P energy: -111.083 tors. eta vs tors. theta energy: -186.131 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -2202.053840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.053840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.111668 (E_RNA) where: Base-Base interactions energy: -1526.777 where: short stacking energy: -633.110 Base-Backbone interact. energy: -2.787 local terms energy: -675.547132 where: bonds (distance) C4'-P energy: -122.100 bonds (distance) P-C4' energy: -136.413 flat angles C4'-P-C4' energy: -144.290 flat angles P-C4'-P energy: -97.889 tors. eta vs tors. theta energy: -174.856 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: 2 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -2114.138818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.138818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.595302 (E_RNA) where: Base-Base interactions energy: -1483.023 where: short stacking energy: -606.034 Base-Backbone interact. energy: -6.334 local terms energy: -628.238789 where: bonds (distance) C4'-P energy: -134.354 bonds (distance) P-C4' energy: -108.875 flat angles C4'-P-C4' energy: -131.940 flat angles P-C4'-P energy: -85.924 tors. eta vs tors. theta energy: -167.146 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: 8, replica: 9 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -2036.584160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.584160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.792911 (E_RNA) where: Base-Base interactions energy: -1416.172 where: short stacking energy: -592.284 Base-Backbone interact. energy: 3.336 local terms energy: -625.956999 where: bonds (distance) C4'-P energy: -117.250 bonds (distance) P-C4' energy: -124.461 flat angles C4'-P-C4' energy: -130.163 flat angles P-C4'-P energy: -89.795 tors. eta vs tors. theta energy: -164.289 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1962.414637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.414637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.698476 (E_RNA) where: Base-Base interactions energy: -1350.639 where: short stacking energy: -546.645 Base-Backbone interact. energy: -0.683 local terms energy: -617.376831 where: bonds (distance) C4'-P energy: -110.335 bonds (distance) P-C4' energy: -124.541 flat angles C4'-P-C4' energy: -131.424 flat angles P-C4'-P energy: -108.650 tors. eta vs tors. theta energy: -142.428 Dist. restrs. and SS energy: 6.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1906.265856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.265856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.347450 (E_RNA) where: Base-Base interactions energy: -1346.136 where: short stacking energy: -564.048 Base-Backbone interact. energy: -1.495 local terms energy: -565.716560 where: bonds (distance) C4'-P energy: -101.725 bonds (distance) P-C4' energy: -126.468 flat angles C4'-P-C4' energy: -123.042 flat angles P-C4'-P energy: -76.394 tors. eta vs tors. theta energy: -138.088 Dist. restrs. and SS energy: 7.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -2664.545433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.545433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2667.601927 (E_RNA) where: Base-Base interactions energy: -1845.024 where: short stacking energy: -816.687 Base-Backbone interact. energy: -5.492 local terms energy: -817.085362 where: bonds (distance) C4'-P energy: -148.854 bonds (distance) P-C4' energy: -153.132 flat angles C4'-P-C4' energy: -174.122 flat angles P-C4'-P energy: -104.141 tors. eta vs tors. theta energy: -236.836 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2597.928230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2597.928230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2599.417763 (E_RNA) where: Base-Base interactions energy: -1782.515 where: short stacking energy: -781.693 Base-Backbone interact. energy: -3.503 local terms energy: -813.399821 where: bonds (distance) C4'-P energy: -145.385 bonds (distance) P-C4' energy: -141.892 flat angles C4'-P-C4' energy: -171.221 flat angles P-C4'-P energy: -122.992 tors. eta vs tors. theta energy: -231.911 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2535.424609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2535.424609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.055111 (E_RNA) where: Base-Base interactions energy: -1799.448 where: short stacking energy: -758.876 Base-Backbone interact. energy: -5.939 local terms energy: -731.668447 where: bonds (distance) C4'-P energy: -132.714 bonds (distance) P-C4' energy: -127.602 flat angles C4'-P-C4' energy: -148.585 flat angles P-C4'-P energy: -112.298 tors. eta vs tors. theta energy: -210.470 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -2464.429269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2464.429269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2467.835575 (E_RNA) where: Base-Base interactions energy: -1744.968 where: short stacking energy: -727.420 Base-Backbone interact. energy: -3.154 local terms energy: -719.713359 where: bonds (distance) C4'-P energy: -122.599 bonds (distance) P-C4' energy: -121.309 flat angles C4'-P-C4' energy: -157.221 flat angles P-C4'-P energy: -106.395 tors. eta vs tors. theta energy: -212.189 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: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -2274.846007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2274.846007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2276.317144 (E_RNA) where: Base-Base interactions energy: -1556.894 where: short stacking energy: -643.439 Base-Backbone interact. energy: 0.958 local terms energy: -720.380641 where: bonds (distance) C4'-P energy: -136.166 bonds (distance) P-C4' energy: -140.680 flat angles C4'-P-C4' energy: -168.280 flat angles P-C4'-P energy: -99.878 tors. eta vs tors. theta energy: -175.377 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: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -2219.928021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.928021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.862421 (E_RNA) where: Base-Base interactions energy: -1523.298 where: short stacking energy: -651.813 Base-Backbone interact. energy: -0.195 local terms energy: -700.369316 where: bonds (distance) C4'-P energy: -123.723 bonds (distance) P-C4' energy: -137.586 flat angles C4'-P-C4' energy: -154.400 flat angles P-C4'-P energy: -98.792 tors. eta vs tors. theta energy: -185.869 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -2133.936832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.936832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.977423 (E_RNA) where: Base-Base interactions energy: -1465.796 where: short stacking energy: -621.541 Base-Backbone interact. energy: -2.688 local terms energy: -668.493565 where: bonds (distance) C4'-P energy: -127.681 bonds (distance) P-C4' energy: -122.920 flat angles C4'-P-C4' energy: -144.843 flat angles P-C4'-P energy: -100.144 tors. eta vs tors. theta energy: -172.905 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -2039.629306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.629306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.981634 (E_RNA) where: Base-Base interactions energy: -1405.587 where: short stacking energy: -579.011 Base-Backbone interact. energy: -1.483 local terms energy: -635.912080 where: bonds (distance) C4'-P energy: -118.362 bonds (distance) P-C4' energy: -130.259 flat angles C4'-P-C4' energy: -139.381 flat angles P-C4'-P energy: -87.707 tors. eta vs tors. theta energy: -160.203 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1985.791462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.791462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.795867 (E_RNA) where: Base-Base interactions energy: -1375.217 where: short stacking energy: -578.498 Base-Backbone interact. energy: 0.206 local terms energy: -613.784936 where: bonds (distance) C4'-P energy: -121.633 bonds (distance) P-C4' energy: -122.030 flat angles C4'-P-C4' energy: -125.087 flat angles P-C4'-P energy: -93.896 tors. eta vs tors. theta energy: -151.140 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: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1919.575989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.575989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.488313 (E_RNA) where: Base-Base interactions energy: -1327.366 where: short stacking energy: -559.871 Base-Backbone interact. energy: 5.994 local terms energy: -604.115838 where: bonds (distance) C4'-P energy: -118.814 bonds (distance) P-C4' energy: -136.856 flat angles C4'-P-C4' energy: -145.670 flat angles P-C4'-P energy: -63.707 tors. eta vs tors. theta energy: -139.069 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: 1, replica: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2687.439493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2687.439493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.989789 (E_RNA) where: Base-Base interactions energy: -1857.492 where: short stacking energy: -784.657 Base-Backbone interact. energy: -4.724 local terms energy: -827.773231 where: bonds (distance) C4'-P energy: -150.042 bonds (distance) P-C4' energy: -150.117 flat angles C4'-P-C4' energy: -171.073 flat angles P-C4'-P energy: -128.302 tors. eta vs tors. theta energy: -228.239 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2604.029784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2604.029784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2605.464199 (E_RNA) where: Base-Base interactions energy: -1809.403 where: short stacking energy: -778.094 Base-Backbone interact. energy: -1.987 local terms energy: -794.074008 where: bonds (distance) C4'-P energy: -150.949 bonds (distance) P-C4' energy: -134.081 flat angles C4'-P-C4' energy: -177.398 flat angles P-C4'-P energy: -98.640 tors. eta vs tors. theta energy: -233.006 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2515.190189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.190189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2516.393859 (E_RNA) where: Base-Base interactions energy: -1762.572 where: short stacking energy: -751.014 Base-Backbone interact. energy: -2.465 local terms energy: -751.356926 where: bonds (distance) C4'-P energy: -127.687 bonds (distance) P-C4' energy: -156.353 flat angles C4'-P-C4' energy: -163.917 flat angles P-C4'-P energy: -103.804 tors. eta vs tors. theta energy: -199.596 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -2447.047848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2447.047848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2449.227401 (E_RNA) where: Base-Base interactions energy: -1695.633 where: short stacking energy: -719.802 Base-Backbone interact. energy: -2.307 local terms energy: -751.287639 where: bonds (distance) C4'-P energy: -133.129 bonds (distance) P-C4' energy: -128.297 flat angles C4'-P-C4' energy: -161.591 flat angles P-C4'-P energy: -125.760 tors. eta vs tors. theta energy: -202.511 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -2267.297143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.297143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2272.036692 (E_RNA) where: Base-Base interactions energy: -1552.523 where: short stacking energy: -652.030 Base-Backbone interact. energy: -6.064 local terms energy: -713.450254 where: bonds (distance) C4'-P energy: -118.858 bonds (distance) P-C4' energy: -150.513 flat angles C4'-P-C4' energy: -154.963 flat angles P-C4'-P energy: -105.115 tors. eta vs tors. theta energy: -184.001 Dist. restrs. and SS energy: 4.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -2206.738365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.738365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2208.023879 (E_RNA) where: Base-Base interactions energy: -1517.261 where: short stacking energy: -629.521 Base-Backbone interact. energy: -4.423 local terms energy: -686.340628 where: bonds (distance) C4'-P energy: -130.679 bonds (distance) P-C4' energy: -132.794 flat angles C4'-P-C4' energy: -156.201 flat angles P-C4'-P energy: -85.301 tors. eta vs tors. theta energy: -181.366 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -2143.939559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.939559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2147.060771 (E_RNA) where: Base-Base interactions energy: -1482.546 where: short stacking energy: -621.968 Base-Backbone interact. energy: -3.117 local terms energy: -661.398283 where: bonds (distance) C4'-P energy: -130.776 bonds (distance) P-C4' energy: -138.832 flat angles C4'-P-C4' energy: -145.681 flat angles P-C4'-P energy: -75.017 tors. eta vs tors. theta energy: -171.093 Dist. restrs. and SS energy: 3.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -2046.785132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.785132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.395815 (E_RNA) where: Base-Base interactions energy: -1419.043 where: short stacking energy: -573.081 Base-Backbone interact. energy: -4.136 local terms energy: -628.216963 where: bonds (distance) C4'-P energy: -123.725 bonds (distance) P-C4' energy: -132.062 flat angles C4'-P-C4' energy: -140.711 flat angles P-C4'-P energy: -77.755 tors. eta vs tors. theta energy: -153.965 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1967.531044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.531044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.356230 (E_RNA) where: Base-Base interactions energy: -1355.896 where: short stacking energy: -539.271 Base-Backbone interact. energy: 1.434 local terms energy: -617.894928 where: bonds (distance) C4'-P energy: -101.685 bonds (distance) P-C4' energy: -127.002 flat angles C4'-P-C4' energy: -142.472 flat angles P-C4'-P energy: -81.384 tors. eta vs tors. theta energy: -165.352 Dist. restrs. and SS energy: 4.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1861.614205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.614205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.826737 (E_RNA) where: Base-Base interactions energy: -1340.427 where: short stacking energy: -540.297 Base-Backbone interact. energy: 0.870 local terms energy: -526.270027 where: bonds (distance) C4'-P energy: -93.703 bonds (distance) P-C4' energy: -106.969 flat angles C4'-P-C4' energy: -112.033 flat angles P-C4'-P energy: -78.675 tors. eta vs tors. theta energy: -134.890 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: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -2730.337261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.337261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.004890 (E_RNA) where: Base-Base interactions energy: -1881.486 where: short stacking energy: -790.580 Base-Backbone interact. energy: -5.855 local terms energy: -844.664005 where: bonds (distance) C4'-P energy: -155.799 bonds (distance) P-C4' energy: -153.174 flat angles C4'-P-C4' energy: -167.917 flat angles P-C4'-P energy: -129.180 tors. eta vs tors. theta energy: -238.595 Dist. restrs. and SS energy: 1.668 (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: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -2582.706323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2582.706323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2584.664466 (E_RNA) where: Base-Base interactions energy: -1782.503 where: short stacking energy: -765.905 Base-Backbone interact. energy: -1.260 local terms energy: -800.901267 where: bonds (distance) C4'-P energy: -146.525 bonds (distance) P-C4' energy: -141.232 flat angles C4'-P-C4' energy: -178.096 flat angles P-C4'-P energy: -108.166 tors. eta vs tors. theta energy: -226.883 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -2557.237640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.237640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.940123 (E_RNA) where: Base-Base interactions energy: -1789.648 where: short stacking energy: -764.832 Base-Backbone interact. energy: -1.591 local terms energy: -768.700886 where: bonds (distance) C4'-P energy: -138.287 bonds (distance) P-C4' energy: -138.776 flat angles C4'-P-C4' energy: -164.366 flat angles P-C4'-P energy: -114.318 tors. eta vs tors. theta energy: -212.954 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -2460.168822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2460.168822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2463.095361 (E_RNA) where: Base-Base interactions energy: -1719.843 where: short stacking energy: -724.494 Base-Backbone interact. energy: 0.050 local terms energy: -743.302003 where: bonds (distance) C4'-P energy: -143.505 bonds (distance) P-C4' energy: -123.521 flat angles C4'-P-C4' energy: -155.520 flat angles P-C4'-P energy: -117.606 tors. eta vs tors. theta energy: -203.150 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: 5, replica: 5 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -2259.975031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2259.975031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.316157 (E_RNA) where: Base-Base interactions energy: -1576.205 where: short stacking energy: -667.639 Base-Backbone interact. energy: 6.099 local terms energy: -692.209958 where: bonds (distance) C4'-P energy: -139.072 bonds (distance) P-C4' energy: -146.850 flat angles C4'-P-C4' energy: -139.165 flat angles P-C4'-P energy: -82.704 tors. eta vs tors. theta energy: -184.420 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -2226.026292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2226.026292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.893799 (E_RNA) where: Base-Base interactions energy: -1563.365 where: short stacking energy: -642.378 Base-Backbone interact. energy: -1.579 local terms energy: -664.950381 where: bonds (distance) C4'-P energy: -144.302 bonds (distance) P-C4' energy: -112.055 flat angles C4'-P-C4' energy: -134.163 flat angles P-C4'-P energy: -93.449 tors. eta vs tors. theta energy: -180.982 Dist. restrs. and SS energy: 3.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -2145.455643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.455643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.174076 (E_RNA) where: Base-Base interactions energy: -1470.829 where: short stacking energy: -613.457 Base-Backbone interact. energy: 4.068 local terms energy: -681.412442 where: bonds (distance) C4'-P energy: -121.320 bonds (distance) P-C4' energy: -143.549 flat angles C4'-P-C4' energy: -153.078 flat angles P-C4'-P energy: -95.015 tors. eta vs tors. theta energy: -168.449 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -2073.427743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.427743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.944732 (E_RNA) where: Base-Base interactions energy: -1427.352 where: short stacking energy: -587.755 Base-Backbone interact. energy: -2.069 local terms energy: -646.523914 where: bonds (distance) C4'-P energy: -127.588 bonds (distance) P-C4' energy: -126.342 flat angles C4'-P-C4' energy: -143.806 flat angles P-C4'-P energy: -83.776 tors. eta vs tors. theta energy: -165.012 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: 9, replica: 7 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -1943.788157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.788157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.370249 (E_RNA) where: Base-Base interactions energy: -1383.657 where: short stacking energy: -571.331 Base-Backbone interact. energy: 0.220 local terms energy: -566.933426 where: bonds (distance) C4'-P energy: -99.128 bonds (distance) P-C4' energy: -108.428 flat angles C4'-P-C4' energy: -137.754 flat angles P-C4'-P energy: -82.606 tors. eta vs tors. theta energy: -139.017 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -1918.438732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.438732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.906983 (E_RNA) where: Base-Base interactions energy: -1341.073 where: short stacking energy: -534.798 Base-Backbone interact. energy: -0.544 local terms energy: -580.290614 where: bonds (distance) C4'-P energy: -106.141 bonds (distance) P-C4' energy: -117.309 flat angles C4'-P-C4' energy: -127.129 flat angles P-C4'-P energy: -85.517 tors. eta vs tors. theta energy: -144.194 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -2697.407708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.407708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.391334 (E_RNA) where: Base-Base interactions energy: -1873.770 where: short stacking energy: -788.969 Base-Backbone interact. energy: -3.831 local terms energy: -820.790096 where: bonds (distance) C4'-P energy: -157.193 bonds (distance) P-C4' energy: -144.165 flat angles C4'-P-C4' energy: -171.272 flat angles P-C4'-P energy: -123.160 tors. eta vs tors. theta energy: -225.001 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -2635.848022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.848022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.870401 (E_RNA) where: Base-Base interactions energy: -1835.053 where: short stacking energy: -792.296 Base-Backbone interact. energy: -3.703 local terms energy: -799.113986 where: bonds (distance) C4'-P energy: -147.070 bonds (distance) P-C4' energy: -156.859 flat angles C4'-P-C4' energy: -155.348 flat angles P-C4'-P energy: -122.871 tors. eta vs tors. theta energy: -216.965 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -2523.682503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.682503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.729533 (E_RNA) where: Base-Base interactions energy: -1736.906 where: short stacking energy: -746.107 Base-Backbone interact. energy: -0.148 local terms energy: -789.676175 where: bonds (distance) C4'-P energy: -149.005 bonds (distance) P-C4' energy: -135.255 flat angles C4'-P-C4' energy: -166.212 flat angles P-C4'-P energy: -120.321 tors. eta vs tors. theta energy: -218.883 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: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -2454.063838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2454.063838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2456.281655 (E_RNA) where: Base-Base interactions energy: -1727.392 where: short stacking energy: -732.115 Base-Backbone interact. energy: -1.840 local terms energy: -727.049656 where: bonds (distance) C4'-P energy: -118.303 bonds (distance) P-C4' energy: -131.144 flat angles C4'-P-C4' energy: -161.896 flat angles P-C4'-P energy: -97.078 tors. eta vs tors. theta energy: -218.629 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -2263.763028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2263.763028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2265.516683 (E_RNA) where: Base-Base interactions energy: -1545.280 where: short stacking energy: -656.921 Base-Backbone interact. energy: 1.479 local terms energy: -721.715378 where: bonds (distance) C4'-P energy: -129.380 bonds (distance) P-C4' energy: -135.616 flat angles C4'-P-C4' energy: -154.479 flat angles P-C4'-P energy: -108.885 tors. eta vs tors. theta energy: -193.357 Dist. restrs. and SS energy: 1.754 (S_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: 445 Temperature: 1.150000 Total energy: -2175.274864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.274864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.690658 (E_RNA) where: Base-Base interactions energy: -1504.335 where: short stacking energy: -598.085 Base-Backbone interact. energy: -1.458 local terms energy: -672.896856 where: bonds (distance) C4'-P energy: -132.426 bonds (distance) P-C4' energy: -123.724 flat angles C4'-P-C4' energy: -151.214 flat angles P-C4'-P energy: -84.175 tors. eta vs tors. theta energy: -181.359 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: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -2171.212721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.212721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2172.961908 (E_RNA) where: Base-Base interactions energy: -1519.280 where: short stacking energy: -642.282 Base-Backbone interact. energy: -1.609 local terms energy: -652.072438 where: bonds (distance) C4'-P energy: -123.523 bonds (distance) P-C4' energy: -113.798 flat angles C4'-P-C4' energy: -149.226 flat angles P-C4'-P energy: -95.273 tors. eta vs tors. theta energy: -170.253 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -2047.646727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.646727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.568781 (E_RNA) where: Base-Base interactions energy: -1421.375 where: short stacking energy: -577.204 Base-Backbone interact. energy: -5.450 local terms energy: -624.744197 where: bonds (distance) C4'-P energy: -112.600 bonds (distance) P-C4' energy: -137.841 flat angles C4'-P-C4' energy: -136.308 flat angles P-C4'-P energy: -74.903 tors. eta vs tors. theta energy: -163.092 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: 9, replica: 7 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -1907.611890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.611890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.126422 (E_RNA) where: Base-Base interactions energy: -1296.240 where: short stacking energy: -545.277 Base-Backbone interact. energy: -5.995 local terms energy: -610.891025 where: bonds (distance) C4'-P energy: -115.211 bonds (distance) P-C4' energy: -146.581 flat angles C4'-P-C4' energy: -139.238 flat angles P-C4'-P energy: -77.235 tors. eta vs tors. theta energy: -132.625 Dist. restrs. and SS energy: 5.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -1930.128131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.128131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.870378 (E_RNA) where: Base-Base interactions energy: -1339.371 where: short stacking energy: -553.082 Base-Backbone interact. energy: -2.418 local terms energy: -592.081052 where: bonds (distance) C4'-P energy: -109.219 bonds (distance) P-C4' energy: -127.052 flat angles C4'-P-C4' energy: -129.041 flat angles P-C4'-P energy: -72.993 tors. eta vs tors. theta energy: -153.776 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: 446 Temperature: 0.900000 Total energy: -2707.843396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.843396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2709.570282 (E_RNA) where: Base-Base interactions energy: -1872.092 where: short stacking energy: -795.461 Base-Backbone interact. energy: -2.135 local terms energy: -835.343389 where: bonds (distance) C4'-P energy: -150.295 bonds (distance) P-C4' energy: -146.242 flat angles C4'-P-C4' energy: -182.282 flat angles P-C4'-P energy: -119.167 tors. eta vs tors. theta energy: -237.357 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -2659.116533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2659.116533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2661.829064 (E_RNA) where: Base-Base interactions energy: -1838.027 where: short stacking energy: -770.883 Base-Backbone interact. energy: -1.366 local terms energy: -822.435718 where: bonds (distance) C4'-P energy: -143.397 bonds (distance) P-C4' energy: -144.533 flat angles C4'-P-C4' energy: -179.954 flat angles P-C4'-P energy: -123.490 tors. eta vs tors. theta energy: -231.061 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -2534.096252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2534.096252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2535.394607 (E_RNA) where: Base-Base interactions energy: -1770.803 where: short stacking energy: -759.032 Base-Backbone interact. energy: 0.842 local terms energy: -765.433656 where: bonds (distance) C4'-P energy: -151.732 bonds (distance) P-C4' energy: -135.590 flat angles C4'-P-C4' energy: -163.058 flat angles P-C4'-P energy: -103.298 tors. eta vs tors. theta energy: -211.756 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -2446.601543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2446.601543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2448.291170 (E_RNA) where: Base-Base interactions energy: -1720.756 where: short stacking energy: -734.046 Base-Backbone interact. energy: -3.133 local terms energy: -724.402852 where: bonds (distance) C4'-P energy: -131.327 bonds (distance) P-C4' energy: -131.459 flat angles C4'-P-C4' energy: -163.262 flat angles P-C4'-P energy: -96.620 tors. eta vs tors. theta energy: -201.735 Dist. restrs. and SS energy: 1.690 (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: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -2260.170413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2260.170413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2262.179119 (E_RNA) where: Base-Base interactions energy: -1555.586 where: short stacking energy: -640.387 Base-Backbone interact. energy: 1.710 local terms energy: -708.302822 where: bonds (distance) C4'-P energy: -148.253 bonds (distance) P-C4' energy: -132.780 flat angles C4'-P-C4' energy: -151.419 flat angles P-C4'-P energy: -90.934 tors. eta vs tors. theta energy: -184.916 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -2223.202703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2223.202703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2225.184951 (E_RNA) where: Base-Base interactions energy: -1550.090 where: short stacking energy: -618.857 Base-Backbone interact. energy: 2.342 local terms energy: -677.437842 where: bonds (distance) C4'-P energy: -127.076 bonds (distance) P-C4' energy: -139.178 flat angles C4'-P-C4' energy: -148.830 flat angles P-C4'-P energy: -95.335 tors. eta vs tors. theta energy: -167.019 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -2143.070174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2143.070174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.807393 (E_RNA) where: Base-Base interactions energy: -1489.828 where: short stacking energy: -617.386 Base-Backbone interact. energy: -2.491 local terms energy: -654.488015 where: bonds (distance) C4'-P energy: -111.551 bonds (distance) P-C4' energy: -139.898 flat angles C4'-P-C4' energy: -138.092 flat angles P-C4'-P energy: -93.827 tors. eta vs tors. theta energy: -171.120 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: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -2048.109896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.109896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.587586 (E_RNA) where: Base-Base interactions energy: -1417.638 where: short stacking energy: -606.929 Base-Backbone interact. energy: -1.332 local terms energy: -632.617440 where: bonds (distance) C4'-P energy: -121.444 bonds (distance) P-C4' energy: -130.470 flat angles C4'-P-C4' energy: -142.299 flat angles P-C4'-P energy: -84.720 tors. eta vs tors. theta energy: -153.685 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: 9, replica: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -1975.115372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.115372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.608153 (E_RNA) where: Base-Base interactions energy: -1385.845 where: short stacking energy: -561.609 Base-Backbone interact. energy: -1.795 local terms energy: -589.967683 where: bonds (distance) C4'-P energy: -112.648 bonds (distance) P-C4' energy: -108.582 flat angles C4'-P-C4' energy: -126.615 flat angles P-C4'-P energy: -81.189 tors. eta vs tors. theta energy: -160.934 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: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -1931.565339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.565339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.176155 (E_RNA) where: Base-Base interactions energy: -1371.051 where: short stacking energy: -549.368 Base-Backbone interact. energy: -3.110 local terms energy: -560.014304 where: bonds (distance) C4'-P energy: -103.658 bonds (distance) P-C4' energy: -113.696 flat angles C4'-P-C4' energy: -128.803 flat angles P-C4'-P energy: -75.013 tors. eta vs tors. theta energy: -138.844 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: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -2704.737824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2704.737824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2706.150755 (E_RNA) where: Base-Base interactions energy: -1864.223 where: short stacking energy: -803.647 Base-Backbone interact. energy: -4.995 local terms energy: -836.932407 where: bonds (distance) C4'-P energy: -144.330 bonds (distance) P-C4' energy: -151.598 flat angles C4'-P-C4' energy: -174.843 flat angles P-C4'-P energy: -125.855 tors. eta vs tors. theta energy: -240.306 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: 2, replica: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -2624.291860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.291860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.645021 (E_RNA) where: Base-Base interactions energy: -1827.106 where: short stacking energy: -748.048 Base-Backbone interact. energy: 0.052 local terms energy: -799.590312 where: bonds (distance) C4'-P energy: -153.199 bonds (distance) P-C4' energy: -156.184 flat angles C4'-P-C4' energy: -169.851 flat angles P-C4'-P energy: -109.353 tors. eta vs tors. theta energy: -211.003 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -2524.290426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.290426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.119121 (E_RNA) where: Base-Base interactions energy: -1751.201 where: short stacking energy: -719.632 Base-Backbone interact. energy: -0.135 local terms energy: -774.783590 where: bonds (distance) C4'-P energy: -135.429 bonds (distance) P-C4' energy: -153.743 flat angles C4'-P-C4' energy: -166.461 flat angles P-C4'-P energy: -114.458 tors. eta vs tors. theta energy: -204.693 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: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -2434.618862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.618862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.012382 (E_RNA) where: Base-Base interactions energy: -1737.527 where: short stacking energy: -742.649 Base-Backbone interact. energy: -3.287 local terms energy: -696.198610 where: bonds (distance) C4'-P energy: -118.341 bonds (distance) P-C4' energy: -130.649 flat angles C4'-P-C4' energy: -155.691 flat angles P-C4'-P energy: -97.473 tors. eta vs tors. theta energy: -194.045 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: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -2247.411772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2247.411772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2249.552173 (E_RNA) where: Base-Base interactions energy: -1604.600 where: short stacking energy: -679.186 Base-Backbone interact. energy: -0.663 local terms energy: -644.288650 where: bonds (distance) C4'-P energy: -105.940 bonds (distance) P-C4' energy: -134.341 flat angles C4'-P-C4' energy: -138.987 flat angles P-C4'-P energy: -78.091 tors. eta vs tors. theta energy: -186.930 Dist. restrs. and SS energy: 2.140 (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: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -2170.704527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2170.704527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2173.501964 (E_RNA) where: Base-Base interactions energy: -1502.304 where: short stacking energy: -613.106 Base-Backbone interact. energy: -2.235 local terms energy: -668.962186 where: bonds (distance) C4'-P energy: -123.871 bonds (distance) P-C4' energy: -137.780 flat angles C4'-P-C4' energy: -141.795 flat angles P-C4'-P energy: -90.125 tors. eta vs tors. theta energy: -175.392 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: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -2123.847823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.847823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.736571 (E_RNA) where: Base-Base interactions energy: -1478.279 where: short stacking energy: -614.131 Base-Backbone interact. energy: -1.919 local terms energy: -647.537749 where: bonds (distance) C4'-P energy: -107.620 bonds (distance) P-C4' energy: -136.129 flat angles C4'-P-C4' energy: -152.382 flat angles P-C4'-P energy: -94.276 tors. eta vs tors. theta energy: -157.131 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: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -2000.896344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.896344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.064939 (E_RNA) where: Base-Base interactions energy: -1393.736 where: short stacking energy: -583.215 Base-Backbone interact. energy: 0.023 local terms energy: -610.351867 where: bonds (distance) C4'-P energy: -125.564 bonds (distance) P-C4' energy: -102.027 flat angles C4'-P-C4' energy: -144.135 flat angles P-C4'-P energy: -72.042 tors. eta vs tors. theta energy: -166.584 Dist. restrs. and SS energy: 3.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -1983.853310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.853310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.980647 (E_RNA) where: Base-Base interactions energy: -1389.278 where: short stacking energy: -566.017 Base-Backbone interact. energy: -0.833 local terms energy: -595.869215 where: bonds (distance) C4'-P energy: -106.610 bonds (distance) P-C4' energy: -113.133 flat angles C4'-P-C4' energy: -137.669 flat angles P-C4'-P energy: -93.080 tors. eta vs tors. theta energy: -145.377 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -1927.949362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.949362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.492876 (E_RNA) where: Base-Base interactions energy: -1310.627 where: short stacking energy: -522.641 Base-Backbone interact. energy: -4.410 local terms energy: -618.456511 where: bonds (distance) C4'-P energy: -135.979 bonds (distance) P-C4' energy: -112.646 flat angles C4'-P-C4' energy: -144.631 flat angles P-C4'-P energy: -62.342 tors. eta vs tors. theta energy: -162.859 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: 448 Temperature: 0.900000 Total energy: -2706.658872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2706.658872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.005822 (E_RNA) where: Base-Base interactions energy: -1890.343 where: short stacking energy: -808.084 Base-Backbone interact. energy: -6.314 local terms energy: -811.349364 where: bonds (distance) C4'-P energy: -158.590 bonds (distance) P-C4' energy: -126.828 flat angles C4'-P-C4' energy: -168.741 flat angles P-C4'-P energy: -117.550 tors. eta vs tors. theta energy: -239.641 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -2633.623594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.623594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2635.665369 (E_RNA) where: Base-Base interactions energy: -1847.152 where: short stacking energy: -771.150 Base-Backbone interact. energy: -5.086 local terms energy: -783.427199 where: bonds (distance) C4'-P energy: -148.360 bonds (distance) P-C4' energy: -146.537 flat angles C4'-P-C4' energy: -159.737 flat angles P-C4'-P energy: -112.570 tors. eta vs tors. theta energy: -216.223 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: 6 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -2503.625079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2503.625079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2505.971319 (E_RNA) where: Base-Base interactions energy: -1743.539 where: short stacking energy: -723.416 Base-Backbone interact. energy: -4.062 local terms energy: -758.370860 where: bonds (distance) C4'-P energy: -131.874 bonds (distance) P-C4' energy: -154.454 flat angles C4'-P-C4' energy: -166.803 flat angles P-C4'-P energy: -98.681 tors. eta vs tors. theta energy: -206.558 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: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -2437.916053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2437.916053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2441.170373 (E_RNA) where: Base-Base interactions energy: -1674.089 where: short stacking energy: -688.603 Base-Backbone interact. energy: -3.556 local terms energy: -763.525267 where: bonds (distance) C4'-P energy: -131.541 bonds (distance) P-C4' energy: -150.249 flat angles C4'-P-C4' energy: -167.421 flat angles P-C4'-P energy: -108.167 tors. eta vs tors. theta energy: -206.149 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -2337.536591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2337.536591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2339.950185 (E_RNA) where: Base-Base interactions energy: -1629.142 where: short stacking energy: -673.967 Base-Backbone interact. energy: 4.747 local terms energy: -715.555181 where: bonds (distance) C4'-P energy: -118.927 bonds (distance) P-C4' energy: -127.982 flat angles C4'-P-C4' energy: -170.573 flat angles P-C4'-P energy: -97.399 tors. eta vs tors. theta energy: -200.674 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: 6, replica: 10 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -2202.796638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2202.796638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2205.274798 (E_RNA) where: Base-Base interactions energy: -1552.805 where: short stacking energy: -619.534 Base-Backbone interact. energy: -1.626 local terms energy: -650.843809 where: bonds (distance) C4'-P energy: -139.982 bonds (distance) P-C4' energy: -119.883 flat angles C4'-P-C4' energy: -143.018 flat angles P-C4'-P energy: -85.578 tors. eta vs tors. theta energy: -162.383 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -2149.987020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.987020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.943743 (E_RNA) where: Base-Base interactions energy: -1507.776 where: short stacking energy: -596.017 Base-Backbone interact. energy: -3.346 local terms energy: -640.822038 where: bonds (distance) C4'-P energy: -124.568 bonds (distance) P-C4' energy: -131.317 flat angles C4'-P-C4' energy: -143.072 flat angles P-C4'-P energy: -83.903 tors. eta vs tors. theta energy: -157.962 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -2014.356877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.356877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.109442 (E_RNA) where: Base-Base interactions energy: -1411.745 where: short stacking energy: -557.794 Base-Backbone interact. energy: -4.214 local terms energy: -601.150051 where: bonds (distance) C4'-P energy: -93.609 bonds (distance) P-C4' energy: -127.652 flat angles C4'-P-C4' energy: -138.792 flat angles P-C4'-P energy: -84.161 tors. eta vs tors. theta energy: -156.937 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -1957.897652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.897652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.229241 (E_RNA) where: Base-Base interactions energy: -1353.069 where: short stacking energy: -525.296 Base-Backbone interact. energy: -1.581 local terms energy: -606.579108 where: bonds (distance) C4'-P energy: -106.292 bonds (distance) P-C4' energy: -127.563 flat angles C4'-P-C4' energy: -150.169 flat angles P-C4'-P energy: -87.561 tors. eta vs tors. theta energy: -134.995 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: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -1871.036027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.036027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.765722 (E_RNA) where: Base-Base interactions energy: -1329.431 where: short stacking energy: -537.441 Base-Backbone interact. energy: 8.240 local terms energy: -555.573819 where: bonds (distance) C4'-P energy: -115.263 bonds (distance) P-C4' energy: -119.981 flat angles C4'-P-C4' energy: -123.042 flat angles P-C4'-P energy: -71.911 tors. eta vs tors. theta energy: -125.377 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -2678.643670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.643670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.740907 (E_RNA) where: Base-Base interactions energy: -1846.495 where: short stacking energy: -783.164 Base-Backbone interact. energy: -2.762 local terms energy: -830.484140 where: bonds (distance) C4'-P energy: -147.885 bonds (distance) P-C4' energy: -150.821 flat angles C4'-P-C4' energy: -179.601 flat angles P-C4'-P energy: -118.801 tors. eta vs tors. theta energy: -233.376 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -2635.320426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2635.320426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2637.474558 (E_RNA) where: Base-Base interactions energy: -1845.086 where: short stacking energy: -751.824 Base-Backbone interact. energy: -3.765 local terms energy: -788.623566 where: bonds (distance) C4'-P energy: -141.768 bonds (distance) P-C4' energy: -151.511 flat angles C4'-P-C4' energy: -163.140 flat angles P-C4'-P energy: -115.546 tors. eta vs tors. theta energy: -216.659 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: 3, replica: 6 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -2554.802173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2554.802173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2556.588470 (E_RNA) where: Base-Base interactions energy: -1775.629 where: short stacking energy: -752.647 Base-Backbone interact. energy: -3.033 local terms energy: -777.926168 where: bonds (distance) C4'-P energy: -144.776 bonds (distance) P-C4' energy: -146.644 flat angles C4'-P-C4' energy: -155.490 flat angles P-C4'-P energy: -105.425 tors. eta vs tors. theta energy: -225.591 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -2428.187252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2428.187252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2431.756659 (E_RNA) where: Base-Base interactions energy: -1660.776 where: short stacking energy: -690.319 Base-Backbone interact. energy: -6.639 local terms energy: -764.342189 where: bonds (distance) C4'-P energy: -146.040 bonds (distance) P-C4' energy: -153.601 flat angles C4'-P-C4' energy: -161.953 flat angles P-C4'-P energy: -101.496 tors. eta vs tors. theta energy: -201.253 Dist. restrs. and SS energy: 3.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -2329.186375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.186375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2330.942999 (E_RNA) where: Base-Base interactions energy: -1631.359 where: short stacking energy: -674.730 Base-Backbone interact. energy: -1.931 local terms energy: -697.653398 where: bonds (distance) C4'-P energy: -129.121 bonds (distance) P-C4' energy: -124.071 flat angles C4'-P-C4' energy: -146.898 flat angles P-C4'-P energy: -98.869 tors. eta vs tors. theta energy: -198.695 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -2197.729014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2197.729014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2200.196789 (E_RNA) where: Base-Base interactions energy: -1521.001 where: short stacking energy: -619.710 Base-Backbone interact. energy: 0.331 local terms energy: -679.527190 where: bonds (distance) C4'-P energy: -99.474 bonds (distance) P-C4' energy: -145.190 flat angles C4'-P-C4' energy: -155.911 flat angles P-C4'-P energy: -106.937 tors. eta vs tors. theta energy: -172.016 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -2105.131293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.131293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.893105 (E_RNA) where: Base-Base interactions energy: -1475.684 where: short stacking energy: -610.018 Base-Backbone interact. energy: -5.060 local terms energy: -626.149574 where: bonds (distance) C4'-P energy: -113.664 bonds (distance) P-C4' energy: -131.408 flat angles C4'-P-C4' energy: -139.745 flat angles P-C4'-P energy: -76.906 tors. eta vs tors. theta energy: -164.427 Dist. restrs. and SS energy: 1.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -2030.034203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.034203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.963050 (E_RNA) where: Base-Base interactions energy: -1417.546 where: short stacking energy: -582.723 Base-Backbone interact. energy: -1.888 local terms energy: -613.529292 where: bonds (distance) C4'-P energy: -129.616 bonds (distance) P-C4' energy: -123.320 flat angles C4'-P-C4' energy: -133.410 flat angles P-C4'-P energy: -75.879 tors. eta vs tors. theta energy: -151.304 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: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -1925.812596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.812596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.622761 (E_RNA) where: Base-Base interactions energy: -1365.610 where: short stacking energy: -549.685 Base-Backbone interact. energy: -5.163 local terms energy: -558.849348 where: bonds (distance) C4'-P energy: -83.081 bonds (distance) P-C4' energy: -119.254 flat angles C4'-P-C4' energy: -131.323 flat angles P-C4'-P energy: -89.869 tors. eta vs tors. theta energy: -135.323 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: 10, replica: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -1912.448800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.448800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.334124 (E_RNA) where: Base-Base interactions energy: -1328.086 where: short stacking energy: -549.527 Base-Backbone interact. energy: -2.341 local terms energy: -589.907252 where: bonds (distance) C4'-P energy: -141.932 bonds (distance) P-C4' energy: -117.518 flat angles C4'-P-C4' energy: -119.996 flat angles P-C4'-P energy: -74.661 tors. eta vs tors. theta energy: -135.800 Dist. restrs. and SS energy: 7.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -2686.625183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.625183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2688.738104 (E_RNA) where: Base-Base interactions energy: -1888.554 where: short stacking energy: -779.530 Base-Backbone interact. energy: 1.421 local terms energy: -801.604244 where: bonds (distance) C4'-P energy: -139.166 bonds (distance) P-C4' energy: -164.195 flat angles C4'-P-C4' energy: -163.773 flat angles P-C4'-P energy: -109.525 tors. eta vs tors. theta energy: -224.946 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -2630.910933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2630.910933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2632.536255 (E_RNA) where: Base-Base interactions energy: -1810.980 where: short stacking energy: -745.649 Base-Backbone interact. energy: -6.789 local terms energy: -814.767515 where: bonds (distance) C4'-P energy: -146.675 bonds (distance) P-C4' energy: -155.870 flat angles C4'-P-C4' energy: -169.010 flat angles P-C4'-P energy: -112.948 tors. eta vs tors. theta energy: -230.264 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -2570.559475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2570.559475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2571.922078 (E_RNA) where: Base-Base interactions energy: -1784.297 where: short stacking energy: -722.647 Base-Backbone interact. energy: -1.345 local terms energy: -786.279515 where: bonds (distance) C4'-P energy: -134.765 bonds (distance) P-C4' energy: -153.317 flat angles C4'-P-C4' energy: -172.940 flat angles P-C4'-P energy: -114.431 tors. eta vs tors. theta energy: -210.827 Dist. restrs. and SS energy: 1.363 (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: 450 Temperature: 1.050000 Total energy: -2443.030518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2443.030518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2444.515443 (E_RNA) where: Base-Base interactions energy: -1710.513 where: short stacking energy: -690.397 Base-Backbone interact. energy: -5.457 local terms energy: -728.545397 where: bonds (distance) C4'-P energy: -137.742 bonds (distance) P-C4' energy: -145.626 flat angles C4'-P-C4' energy: -160.707 flat angles P-C4'-P energy: -95.614 tors. eta vs tors. theta energy: -188.856 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -2345.313960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2345.313960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2348.992530 (E_RNA) where: Base-Base interactions energy: -1642.724 where: short stacking energy: -683.053 Base-Backbone interact. energy: -3.714 local terms energy: -702.554938 where: bonds (distance) C4'-P energy: -113.301 bonds (distance) P-C4' energy: -135.621 flat angles C4'-P-C4' energy: -169.276 flat angles P-C4'-P energy: -91.970 tors. eta vs tors. theta energy: -192.386 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: 6, replica: 10 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -2182.666601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.666601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2184.501199 (E_RNA) where: Base-Base interactions energy: -1495.671 where: short stacking energy: -617.076 Base-Backbone interact. energy: 1.084 local terms energy: -689.914140 where: bonds (distance) C4'-P energy: -142.447 bonds (distance) P-C4' energy: -128.592 flat angles C4'-P-C4' energy: -149.012 flat angles P-C4'-P energy: -103.040 tors. eta vs tors. theta energy: -166.823 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -2103.660164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.660164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.636976 (E_RNA) where: Base-Base interactions energy: -1479.455 where: short stacking energy: -590.354 Base-Backbone interact. energy: 4.080 local terms energy: -632.262583 where: bonds (distance) C4'-P energy: -120.211 bonds (distance) P-C4' energy: -132.663 flat angles C4'-P-C4' energy: -124.951 flat angles P-C4'-P energy: -88.050 tors. eta vs tors. theta energy: -166.388 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -2024.706300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.706300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.847391 (E_RNA) where: Base-Base interactions energy: -1410.386 where: short stacking energy: -583.421 Base-Backbone interact. energy: 11.170 local terms energy: -631.630841 where: bonds (distance) C4'-P energy: -131.822 bonds (distance) P-C4' energy: -124.388 flat angles C4'-P-C4' energy: -131.469 flat angles P-C4'-P energy: -88.692 tors. eta vs tors. theta energy: -155.259 Dist. restrs. and SS energy: 6.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -1947.116015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.116015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.057759 (E_RNA) where: Base-Base interactions energy: -1370.494 where: short stacking energy: -544.000 Base-Backbone interact. energy: -1.569 local terms energy: -578.994459 where: bonds (distance) C4'-P energy: -93.972 bonds (distance) P-C4' energy: -127.234 flat angles C4'-P-C4' energy: -132.977 flat angles P-C4'-P energy: -89.177 tors. eta vs tors. theta energy: -135.635 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: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -1884.611816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.611816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.955551 (E_RNA) where: Base-Base interactions energy: -1334.788 where: short stacking energy: -534.953 Base-Backbone interact. energy: -2.351 local terms energy: -550.817289 where: bonds (distance) C4'-P energy: -109.999 bonds (distance) P-C4' energy: -125.291 flat angles C4'-P-C4' energy: -129.005 flat angles P-C4'-P energy: -59.688 tors. eta vs tors. theta energy: -126.834 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: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -2731.686102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2731.686102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2733.647611 (E_RNA) where: Base-Base interactions energy: -1930.602 where: short stacking energy: -775.019 Base-Backbone interact. energy: -1.963 local terms energy: -801.082775 where: bonds (distance) C4'-P energy: -142.109 bonds (distance) P-C4' energy: -153.853 flat angles C4'-P-C4' energy: -166.035 flat angles P-C4'-P energy: -118.145 tors. eta vs tors. theta energy: -220.940 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -2642.699718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.699718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2644.496327 (E_RNA) where: Base-Base interactions energy: -1844.044 where: short stacking energy: -766.527 Base-Backbone interact. energy: -6.022 local terms energy: -794.429599 where: bonds (distance) C4'-P energy: -134.043 bonds (distance) P-C4' energy: -147.662 flat angles C4'-P-C4' energy: -182.702 flat angles P-C4'-P energy: -98.746 tors. eta vs tors. theta energy: -231.278 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -2543.983311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2543.983311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2546.190042 (E_RNA) where: Base-Base interactions energy: -1790.373 where: short stacking energy: -736.717 Base-Backbone interact. energy: -2.502 local terms energy: -753.314964 where: bonds (distance) C4'-P energy: -139.187 bonds (distance) P-C4' energy: -149.943 flat angles C4'-P-C4' energy: -153.922 flat angles P-C4'-P energy: -98.369 tors. eta vs tors. theta energy: -211.894 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -2416.223979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.223979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.751492 (E_RNA) where: Base-Base interactions energy: -1694.488 where: short stacking energy: -716.141 Base-Backbone interact. energy: -0.508 local terms energy: -723.755145 where: bonds (distance) C4'-P energy: -134.370 bonds (distance) P-C4' energy: -140.247 flat angles C4'-P-C4' energy: -155.058 flat angles P-C4'-P energy: -101.877 tors. eta vs tors. theta energy: -192.202 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: 5, replica: 5 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -2329.729735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.729735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2332.535029 (E_RNA) where: Base-Base interactions energy: -1626.694 where: short stacking energy: -657.280 Base-Backbone interact. energy: -1.303 local terms energy: -704.538279 where: bonds (distance) C4'-P energy: -150.901 bonds (distance) P-C4' energy: -121.268 flat angles C4'-P-C4' energy: -154.358 flat angles P-C4'-P energy: -98.690 tors. eta vs tors. theta energy: -179.321 Dist. restrs. and SS energy: 2.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -2175.138442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2175.138442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2177.135794 (E_RNA) where: Base-Base interactions energy: -1510.474 where: short stacking energy: -618.237 Base-Backbone interact. energy: -0.957 local terms energy: -665.704782 where: bonds (distance) C4'-P energy: -103.616 bonds (distance) P-C4' energy: -143.613 flat angles C4'-P-C4' energy: -155.426 flat angles P-C4'-P energy: -110.841 tors. eta vs tors. theta energy: -152.209 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -2146.160649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.160649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.257592 (E_RNA) where: Base-Base interactions energy: -1489.142 where: short stacking energy: -622.077 Base-Backbone interact. energy: -1.889 local terms energy: -657.227237 where: bonds (distance) C4'-P energy: -121.049 bonds (distance) P-C4' energy: -132.734 flat angles C4'-P-C4' energy: -146.602 flat angles P-C4'-P energy: -88.241 tors. eta vs tors. theta energy: -168.602 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -2036.280116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.280116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.888905 (E_RNA) where: Base-Base interactions energy: -1433.688 where: short stacking energy: -563.464 Base-Backbone interact. energy: 0.798 local terms energy: -604.998775 where: bonds (distance) C4'-P energy: -114.935 bonds (distance) P-C4' energy: -127.127 flat angles C4'-P-C4' energy: -132.515 flat angles P-C4'-P energy: -83.410 tors. eta vs tors. theta energy: -147.012 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -1923.867418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.867418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.328246 (E_RNA) where: Base-Base interactions energy: -1350.558 where: short stacking energy: -534.141 Base-Backbone interact. energy: -0.166 local terms energy: -577.603312 where: bonds (distance) C4'-P energy: -110.649 bonds (distance) P-C4' energy: -101.193 flat angles C4'-P-C4' energy: -135.164 flat angles P-C4'-P energy: -78.910 tors. eta vs tors. theta energy: -151.687 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: 10, replica: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -1893.186908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.186908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.011673 (E_RNA) where: Base-Base interactions energy: -1364.697 where: short stacking energy: -558.976 Base-Backbone interact. energy: 6.085 local terms energy: -538.400117 where: bonds (distance) C4'-P energy: -115.775 bonds (distance) P-C4' energy: -85.149 flat angles C4'-P-C4' energy: -112.546 flat angles P-C4'-P energy: -78.947 tors. eta vs tors. theta energy: -145.983 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: 1, replica: 4 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -2720.465545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.465545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2722.582812 (E_RNA) where: Base-Base interactions energy: -1867.791 where: short stacking energy: -791.342 Base-Backbone interact. energy: -8.095 local terms energy: -846.696010 where: bonds (distance) C4'-P energy: -158.348 bonds (distance) P-C4' energy: -162.429 flat angles C4'-P-C4' energy: -177.103 flat angles P-C4'-P energy: -116.414 tors. eta vs tors. theta energy: -232.401 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -2662.298527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.298527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.100656 (E_RNA) where: Base-Base interactions energy: -1875.051 where: short stacking energy: -761.158 Base-Backbone interact. energy: -1.737 local terms energy: -788.312899 where: bonds (distance) C4'-P energy: -143.996 bonds (distance) P-C4' energy: -143.968 flat angles C4'-P-C4' energy: -171.953 flat angles P-C4'-P energy: -105.208 tors. eta vs tors. theta energy: -223.188 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: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -2524.172687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2524.172687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2526.991748 (E_RNA) where: Base-Base interactions energy: -1764.407 where: short stacking energy: -707.748 Base-Backbone interact. energy: -1.306 local terms energy: -761.279683 where: bonds (distance) C4'-P energy: -138.993 bonds (distance) P-C4' energy: -148.248 flat angles C4'-P-C4' energy: -156.216 flat angles P-C4'-P energy: -106.419 tors. eta vs tors. theta energy: -211.402 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: 1 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -2370.023444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2370.023444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.188040 (E_RNA) where: Base-Base interactions energy: -1631.034 where: short stacking energy: -689.533 Base-Backbone interact. energy: -1.420 local terms energy: -739.733494 where: bonds (distance) C4'-P energy: -132.857 bonds (distance) P-C4' energy: -139.102 flat angles C4'-P-C4' energy: -161.493 flat angles P-C4'-P energy: -107.764 tors. eta vs tors. theta energy: -198.518 Dist. restrs. and SS energy: 2.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -2352.700926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2352.700926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.074577 (E_RNA) where: Base-Base interactions energy: -1627.735 where: short stacking energy: -683.522 Base-Backbone interact. energy: 0.506 local terms energy: -727.846122 where: bonds (distance) C4'-P energy: -141.671 bonds (distance) P-C4' energy: -118.190 flat angles C4'-P-C4' energy: -164.118 flat angles P-C4'-P energy: -99.453 tors. eta vs tors. theta energy: -204.415 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: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -2185.970708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2185.970708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2188.160027 (E_RNA) where: Base-Base interactions energy: -1519.166 where: short stacking energy: -610.961 Base-Backbone interact. energy: -0.048 local terms energy: -668.946609 where: bonds (distance) C4'-P energy: -122.100 bonds (distance) P-C4' energy: -139.502 flat angles C4'-P-C4' energy: -147.545 flat angles P-C4'-P energy: -100.163 tors. eta vs tors. theta energy: -159.637 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: 7, replica: 10 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -2157.576175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2157.576175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2160.073164 (E_RNA) where: Base-Base interactions energy: -1507.675 where: short stacking energy: -634.105 Base-Backbone interact. energy: -3.903 local terms energy: -648.494955 where: bonds (distance) C4'-P energy: -130.968 bonds (distance) P-C4' energy: -105.332 flat angles C4'-P-C4' energy: -143.849 flat angles P-C4'-P energy: -91.914 tors. eta vs tors. theta energy: -176.432 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -2045.961512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.961512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.902039 (E_RNA) where: Base-Base interactions energy: -1450.296 where: short stacking energy: -589.780 Base-Backbone interact. energy: -2.957 local terms energy: -594.648591 where: bonds (distance) C4'-P energy: -110.520 bonds (distance) P-C4' energy: -102.696 flat angles C4'-P-C4' energy: -136.888 flat angles P-C4'-P energy: -89.214 tors. eta vs tors. theta energy: -155.331 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: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -1948.526061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.526061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.713389 (E_RNA) where: Base-Base interactions energy: -1363.450 where: short stacking energy: -534.386 Base-Backbone interact. energy: 0.011 local terms energy: -588.275063 where: bonds (distance) C4'-P energy: -106.787 bonds (distance) P-C4' energy: -138.532 flat angles C4'-P-C4' energy: -136.842 flat angles P-C4'-P energy: -74.004 tors. eta vs tors. theta energy: -132.109 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -1887.929721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.929721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.164714 (E_RNA) where: Base-Base interactions energy: -1318.424 where: short stacking energy: -539.791 Base-Backbone interact. energy: 5.042 local terms energy: -580.783081 where: bonds (distance) C4'-P energy: -111.959 bonds (distance) P-C4' energy: -122.246 flat angles C4'-P-C4' energy: -131.897 flat angles P-C4'-P energy: -77.866 tors. eta vs tors. theta energy: -136.814 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: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -2707.247055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2707.247055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2708.687941 (E_RNA) where: Base-Base interactions energy: -1895.595 where: short stacking energy: -779.544 Base-Backbone interact. energy: -4.911 local terms energy: -808.182189 where: bonds (distance) C4'-P energy: -136.591 bonds (distance) P-C4' energy: -150.997 flat angles C4'-P-C4' energy: -179.677 flat angles P-C4'-P energy: -112.192 tors. eta vs tors. theta energy: -228.725 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -2682.674594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2682.674594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2684.634514 (E_RNA) where: Base-Base interactions energy: -1887.806 where: short stacking energy: -774.360 Base-Backbone interact. energy: -2.285 local terms energy: -794.543261 where: bonds (distance) C4'-P energy: -137.226 bonds (distance) P-C4' energy: -153.642 flat angles C4'-P-C4' energy: -170.112 flat angles P-C4'-P energy: -104.699 tors. eta vs tors. theta energy: -228.865 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: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -2525.587229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.587229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.407275 (E_RNA) where: Base-Base interactions energy: -1784.253 where: short stacking energy: -733.095 Base-Backbone interact. energy: -1.811 local terms energy: -741.342306 where: bonds (distance) C4'-P energy: -135.508 bonds (distance) P-C4' energy: -126.893 flat angles C4'-P-C4' energy: -170.440 flat angles P-C4'-P energy: -104.998 tors. eta vs tors. theta energy: -203.502 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -2399.470756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2399.470756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2401.474353 (E_RNA) where: Base-Base interactions energy: -1668.297 where: short stacking energy: -699.442 Base-Backbone interact. energy: 0.539 local terms energy: -733.716473 where: bonds (distance) C4'-P energy: -130.992 bonds (distance) P-C4' energy: -127.734 flat angles C4'-P-C4' energy: -161.179 flat angles P-C4'-P energy: -111.273 tors. eta vs tors. theta energy: -202.539 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -2338.962373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2338.962373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2342.587970 (E_RNA) where: Base-Base interactions energy: -1652.915 where: short stacking energy: -685.706 Base-Backbone interact. energy: 3.760 local terms energy: -693.433322 where: bonds (distance) C4'-P energy: -131.008 bonds (distance) P-C4' energy: -114.625 flat angles C4'-P-C4' energy: -170.039 flat angles P-C4'-P energy: -95.078 tors. eta vs tors. theta energy: -182.683 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: 6, replica: 10 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -2177.091517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2177.091517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2179.068722 (E_RNA) where: Base-Base interactions energy: -1509.058 where: short stacking energy: -624.267 Base-Backbone interact. energy: -2.808 local terms energy: -667.203697 where: bonds (distance) C4'-P energy: -114.040 bonds (distance) P-C4' energy: -120.442 flat angles C4'-P-C4' energy: -154.263 flat angles P-C4'-P energy: -95.288 tors. eta vs tors. theta energy: -183.171 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -2133.357521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.357521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.820216 (E_RNA) where: Base-Base interactions energy: -1482.079 where: short stacking energy: -607.221 Base-Backbone interact. energy: 0.534 local terms energy: -654.274615 where: bonds (distance) C4'-P energy: -111.065 bonds (distance) P-C4' energy: -139.349 flat angles C4'-P-C4' energy: -149.496 flat angles P-C4'-P energy: -95.040 tors. eta vs tors. theta energy: -159.324 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -2030.737576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.737576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.146128 (E_RNA) where: Base-Base interactions energy: -1415.346 where: short stacking energy: -596.673 Base-Backbone interact. energy: -3.426 local terms energy: -614.373581 where: bonds (distance) C4'-P energy: -104.240 bonds (distance) P-C4' energy: -112.144 flat angles C4'-P-C4' energy: -150.213 flat angles P-C4'-P energy: -85.665 tors. eta vs tors. theta energy: -162.111 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: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -1982.858424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.858424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.621512 (E_RNA) where: Base-Base interactions energy: -1371.877 where: short stacking energy: -559.257 Base-Backbone interact. energy: 0.474 local terms energy: -615.217820 where: bonds (distance) C4'-P energy: -114.081 bonds (distance) P-C4' energy: -113.328 flat angles C4'-P-C4' energy: -149.355 flat angles P-C4'-P energy: -84.407 tors. eta vs tors. theta energy: -154.047 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: 10, replica: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -1854.075814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.075814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.650586 (E_RNA) where: Base-Base interactions energy: -1301.186 where: short stacking energy: -527.896 Base-Backbone interact. energy: -1.095 local terms energy: -555.369507 where: bonds (distance) C4'-P energy: -124.030 bonds (distance) P-C4' energy: -98.228 flat angles C4'-P-C4' energy: -132.158 flat angles P-C4'-P energy: -75.183 tors. eta vs tors. theta energy: -125.771 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: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -2718.619688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2718.619688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.011628 (E_RNA) where: Base-Base interactions energy: -1893.647 where: short stacking energy: -772.506 Base-Backbone interact. energy: -5.599 local terms energy: -821.765467 where: bonds (distance) C4'-P energy: -140.977 bonds (distance) P-C4' energy: -153.591 flat angles C4'-P-C4' energy: -177.425 flat angles P-C4'-P energy: -122.021 tors. eta vs tors. theta energy: -227.750 Dist. restrs. and SS energy: 2.392 (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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -2621.853575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.853575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.633584 (E_RNA) where: Base-Base interactions energy: -1847.323 where: short stacking energy: -737.777 Base-Backbone interact. energy: -3.995 local terms energy: -773.316510 where: bonds (distance) C4'-P energy: -136.729 bonds (distance) P-C4' energy: -148.883 flat angles C4'-P-C4' energy: -177.116 flat angles P-C4'-P energy: -104.371 tors. eta vs tors. theta energy: -206.218 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -2525.304415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.304415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.229020 (E_RNA) where: Base-Base interactions energy: -1778.430 where: short stacking energy: -731.258 Base-Backbone interact. energy: -2.940 local terms energy: -745.858365 where: bonds (distance) C4'-P energy: -126.264 bonds (distance) P-C4' energy: -144.114 flat angles C4'-P-C4' energy: -164.665 flat angles P-C4'-P energy: -108.439 tors. eta vs tors. theta energy: -202.377 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -2418.722731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.722731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.709527 (E_RNA) where: Base-Base interactions energy: -1674.175 where: short stacking energy: -712.054 Base-Backbone interact. energy: -3.081 local terms energy: -744.453413 where: bonds (distance) C4'-P energy: -134.708 bonds (distance) P-C4' energy: -139.499 flat angles C4'-P-C4' energy: -157.083 flat angles P-C4'-P energy: -114.524 tors. eta vs tors. theta energy: -198.640 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -2251.939821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2251.939821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2255.146889 (E_RNA) where: Base-Base interactions energy: -1561.164 where: short stacking energy: -661.733 Base-Backbone interact. energy: -1.097 local terms energy: -692.885982 where: bonds (distance) C4'-P energy: -137.927 bonds (distance) P-C4' energy: -106.245 flat angles C4'-P-C4' energy: -154.883 flat angles P-C4'-P energy: -102.725 tors. eta vs tors. theta energy: -191.107 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: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -2224.740869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2224.740869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2226.375345 (E_RNA) where: Base-Base interactions energy: -1546.025 where: short stacking energy: -662.170 Base-Backbone interact. energy: -1.697 local terms energy: -678.653201 where: bonds (distance) C4'-P energy: -118.963 bonds (distance) P-C4' energy: -118.296 flat angles C4'-P-C4' energy: -148.730 flat angles P-C4'-P energy: -101.098 tors. eta vs tors. theta energy: -191.566 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -2081.969303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.969303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.056243 (E_RNA) where: Base-Base interactions energy: -1441.790 where: short stacking energy: -597.976 Base-Backbone interact. energy: -0.069 local terms energy: -644.197454 where: bonds (distance) C4'-P energy: -126.089 bonds (distance) P-C4' energy: -111.346 flat angles C4'-P-C4' energy: -139.743 flat angles P-C4'-P energy: -102.042 tors. eta vs tors. theta energy: -164.977 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: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -2030.037240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.037240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.140270 (E_RNA) where: Base-Base interactions energy: -1433.078 where: short stacking energy: -561.903 Base-Backbone interact. energy: -0.003 local terms energy: -599.059906 where: bonds (distance) C4'-P energy: -115.840 bonds (distance) P-C4' energy: -130.652 flat angles C4'-P-C4' energy: -142.218 flat angles P-C4'-P energy: -81.731 tors. eta vs tors. theta energy: -128.619 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -1910.591024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.591024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.121296 (E_RNA) where: Base-Base interactions energy: -1344.581 where: short stacking energy: -552.038 Base-Backbone interact. energy: -0.734 local terms energy: -568.805998 where: bonds (distance) C4'-P energy: -130.032 bonds (distance) P-C4' energy: -111.563 flat angles C4'-P-C4' energy: -123.430 flat angles P-C4'-P energy: -66.593 tors. eta vs tors. theta energy: -137.188 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -1992.679479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.679479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.360898 (E_RNA) where: Base-Base interactions energy: -1420.009 where: short stacking energy: -608.384 Base-Backbone interact. energy: -1.569 local terms energy: -573.783236 where: bonds (distance) C4'-P energy: -95.118 bonds (distance) P-C4' energy: -107.343 flat angles C4'-P-C4' energy: -141.064 flat angles P-C4'-P energy: -70.635 tors. eta vs tors. theta energy: -159.624 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: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -2727.019402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2727.019402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2729.454341 (E_RNA) where: Base-Base interactions energy: -1902.906 where: short stacking energy: -810.495 Base-Backbone interact. energy: -5.815 local terms energy: -820.733158 where: bonds (distance) C4'-P energy: -149.494 bonds (distance) P-C4' energy: -149.739 flat angles C4'-P-C4' energy: -168.391 flat angles P-C4'-P energy: -124.310 tors. eta vs tors. theta energy: -228.799 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: 455 Temperature: 0.950000 Total energy: -2644.534175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2644.534175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2646.192911 (E_RNA) where: Base-Base interactions energy: -1846.324 where: short stacking energy: -751.259 Base-Backbone interact. energy: -2.578 local terms energy: -797.290742 where: bonds (distance) C4'-P energy: -139.824 bonds (distance) P-C4' energy: -144.002 flat angles C4'-P-C4' energy: -176.126 flat angles P-C4'-P energy: -110.724 tors. eta vs tors. theta energy: -226.614 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: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -2518.715936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2518.715936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2521.160141 (E_RNA) where: Base-Base interactions energy: -1751.636 where: short stacking energy: -723.319 Base-Backbone interact. energy: -2.281 local terms energy: -767.243647 where: bonds (distance) C4'-P energy: -133.852 bonds (distance) P-C4' energy: -152.851 flat angles C4'-P-C4' energy: -169.781 flat angles P-C4'-P energy: -100.055 tors. eta vs tors. theta energy: -210.705 Dist. restrs. and SS energy: 2.444 (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: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -2434.867443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2434.867443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2436.740268 (E_RNA) where: Base-Base interactions energy: -1659.242 where: short stacking energy: -678.044 Base-Backbone interact. energy: -1.047 local terms energy: -776.451369 where: bonds (distance) C4'-P energy: -134.259 bonds (distance) P-C4' energy: -162.968 flat angles C4'-P-C4' energy: -170.889 flat angles P-C4'-P energy: -113.221 tors. eta vs tors. theta energy: -195.114 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -2332.698910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2332.698910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2335.899203 (E_RNA) where: Base-Base interactions energy: -1627.140 where: short stacking energy: -687.137 Base-Backbone interact. energy: 3.967 local terms energy: -712.726264 where: bonds (distance) C4'-P energy: -129.909 bonds (distance) P-C4' energy: -133.851 flat angles C4'-P-C4' energy: -149.762 flat angles P-C4'-P energy: -104.573 tors. eta vs tors. theta energy: -194.631 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -2192.434942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2192.434942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2195.071645 (E_RNA) where: Base-Base interactions energy: -1483.624 where: short stacking energy: -632.923 Base-Backbone interact. energy: -1.704 local terms energy: -709.743217 where: bonds (distance) C4'-P energy: -124.013 bonds (distance) P-C4' energy: -148.069 flat angles C4'-P-C4' energy: -154.534 flat angles P-C4'-P energy: -100.251 tors. eta vs tors. theta energy: -182.876 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: 2 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -2086.854191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.854191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.542572 (E_RNA) where: Base-Base interactions energy: -1462.734 where: short stacking energy: -581.044 Base-Backbone interact. energy: -2.789 local terms energy: -623.019835 where: bonds (distance) C4'-P energy: -106.345 bonds (distance) P-C4' energy: -138.541 flat angles C4'-P-C4' energy: -143.530 flat angles P-C4'-P energy: -80.836 tors. eta vs tors. theta energy: -153.768 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -2041.091818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.091818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.610990 (E_RNA) where: Base-Base interactions energy: -1430.102 where: short stacking energy: -566.585 Base-Backbone interact. energy: 0.648 local terms energy: -615.156291 where: bonds (distance) C4'-P energy: -112.312 bonds (distance) P-C4' energy: -120.243 flat angles C4'-P-C4' energy: -139.005 flat angles P-C4'-P energy: -91.689 tors. eta vs tors. theta energy: -151.908 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: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -1960.247793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.247793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.108939 (E_RNA) where: Base-Base interactions energy: -1399.615 where: short stacking energy: -563.800 Base-Backbone interact. energy: -0.992 local terms energy: -562.502735 where: bonds (distance) C4'-P energy: -101.736 bonds (distance) P-C4' energy: -92.101 flat angles C4'-P-C4' energy: -138.100 flat angles P-C4'-P energy: -80.862 tors. eta vs tors. theta energy: -149.703 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: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -1925.216745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.216745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.876105 (E_RNA) where: Base-Base interactions energy: -1378.800 where: short stacking energy: -547.903 Base-Backbone interact. energy: 2.087 local terms energy: -552.163345 where: bonds (distance) C4'-P energy: -119.685 bonds (distance) P-C4' energy: -118.977 flat angles C4'-P-C4' energy: -112.382 flat angles P-C4'-P energy: -71.977 tors. eta vs tors. theta energy: -129.142 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: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -2755.559411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2755.559411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2758.862356 (E_RNA) where: Base-Base interactions energy: -1936.741 where: short stacking energy: -783.721 Base-Backbone interact. energy: -6.836 local terms energy: -815.285091 where: bonds (distance) C4'-P energy: -150.166 bonds (distance) P-C4' energy: -147.441 flat angles C4'-P-C4' energy: -173.372 flat angles P-C4'-P energy: -123.227 tors. eta vs tors. theta energy: -221.079 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: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -2664.739571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.739571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.362670 (E_RNA) where: Base-Base interactions energy: -1865.376 where: short stacking energy: -752.546 Base-Backbone interact. energy: -4.932 local terms energy: -796.054473 where: bonds (distance) C4'-P energy: -143.637 bonds (distance) P-C4' energy: -151.779 flat angles C4'-P-C4' energy: -174.367 flat angles P-C4'-P energy: -107.785 tors. eta vs tors. theta energy: -218.486 Dist. restrs. and SS energy: 1.623 (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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -2513.320311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2513.320311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2515.186376 (E_RNA) where: Base-Base interactions energy: -1758.660 where: short stacking energy: -727.185 Base-Backbone interact. energy: 0.300 local terms energy: -756.826325 where: bonds (distance) C4'-P energy: -140.383 bonds (distance) P-C4' energy: -128.310 flat angles C4'-P-C4' energy: -153.439 flat angles P-C4'-P energy: -121.095 tors. eta vs tors. theta energy: -213.600 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -2445.995679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2445.995679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2450.270789 (E_RNA) where: Base-Base interactions energy: -1714.033 where: short stacking energy: -708.183 Base-Backbone interact. energy: 4.280 local terms energy: -740.517636 where: bonds (distance) C4'-P energy: -144.584 bonds (distance) P-C4' energy: -128.817 flat angles C4'-P-C4' energy: -162.023 flat angles P-C4'-P energy: -86.207 tors. eta vs tors. theta energy: -218.886 Dist. restrs. and SS energy: 4.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -2356.484285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.484285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2357.667642 (E_RNA) where: Base-Base interactions energy: -1636.149 where: short stacking energy: -694.639 Base-Backbone interact. energy: -3.153 local terms energy: -718.365426 where: bonds (distance) C4'-P energy: -134.728 bonds (distance) P-C4' energy: -125.568 flat angles C4'-P-C4' energy: -154.551 flat angles P-C4'-P energy: -108.865 tors. eta vs tors. theta energy: -194.654 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -2186.552506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.552506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2189.553235 (E_RNA) where: Base-Base interactions energy: -1514.684 where: short stacking energy: -644.242 Base-Backbone interact. energy: 0.217 local terms energy: -675.086090 where: bonds (distance) C4'-P energy: -131.715 bonds (distance) P-C4' energy: -136.371 flat angles C4'-P-C4' energy: -131.139 flat angles P-C4'-P energy: -90.403 tors. eta vs tors. theta energy: -185.458 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: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -2055.891601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.891601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.884720 (E_RNA) where: Base-Base interactions energy: -1437.751 where: short stacking energy: -573.255 Base-Backbone interact. energy: 3.069 local terms energy: -624.203081 where: bonds (distance) C4'-P energy: -130.483 bonds (distance) P-C4' energy: -109.117 flat angles C4'-P-C4' energy: -144.634 flat angles P-C4'-P energy: -95.324 tors. eta vs tors. theta energy: -144.646 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: 8, replica: 3 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -1988.862246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.862246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.290682 (E_RNA) where: Base-Base interactions energy: -1385.982 where: short stacking energy: -546.587 Base-Backbone interact. energy: 5.267 local terms energy: -611.575326 where: bonds (distance) C4'-P energy: -118.601 bonds (distance) P-C4' energy: -118.051 flat angles C4'-P-C4' energy: -148.350 flat angles P-C4'-P energy: -85.321 tors. eta vs tors. theta energy: -141.253 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: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -2009.674861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.674861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.488896 (E_RNA) where: Base-Base interactions energy: -1413.605 where: short stacking energy: -568.678 Base-Backbone interact. energy: -0.378 local terms energy: -598.506002 where: bonds (distance) C4'-P energy: -112.926 bonds (distance) P-C4' energy: -122.339 flat angles C4'-P-C4' energy: -136.469 flat angles P-C4'-P energy: -81.156 tors. eta vs tors. theta energy: -145.617 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -1903.916246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.916246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.883617 (E_RNA) where: Base-Base interactions energy: -1307.377 where: short stacking energy: -528.335 Base-Backbone interact. energy: 2.190 local terms energy: -602.697080 where: bonds (distance) C4'-P energy: -123.428 bonds (distance) P-C4' energy: -121.895 flat angles C4'-P-C4' energy: -148.451 flat angles P-C4'-P energy: -78.825 tors. eta vs tors. theta energy: -130.098 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: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -2739.590146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2739.590146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2740.632289 (E_RNA) where: Base-Base interactions energy: -1910.647 where: short stacking energy: -806.556 Base-Backbone interact. energy: -5.682 local terms energy: -824.303459 where: bonds (distance) C4'-P energy: -162.320 bonds (distance) P-C4' energy: -155.275 flat angles C4'-P-C4' energy: -173.425 flat angles P-C4'-P energy: -106.612 tors. eta vs tors. theta energy: -226.671 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -2621.162557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2621.162557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2622.806723 (E_RNA) where: Base-Base interactions energy: -1834.951 where: short stacking energy: -770.726 Base-Backbone interact. energy: 0.252 local terms energy: -788.107551 where: bonds (distance) C4'-P energy: -144.706 bonds (distance) P-C4' energy: -161.015 flat angles C4'-P-C4' energy: -171.125 flat angles P-C4'-P energy: -96.241 tors. eta vs tors. theta energy: -215.020 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: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -2508.355220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2508.355220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.853099 (E_RNA) where: Base-Base interactions energy: -1747.691 where: short stacking energy: -725.342 Base-Backbone interact. energy: -4.106 local terms energy: -758.055863 where: bonds (distance) C4'-P energy: -147.707 bonds (distance) P-C4' energy: -134.903 flat angles C4'-P-C4' energy: -160.668 flat angles P-C4'-P energy: -107.590 tors. eta vs tors. theta energy: -207.188 Dist. restrs. and SS energy: 1.498 (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: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -2457.019432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.019432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2459.887780 (E_RNA) where: Base-Base interactions energy: -1688.949 where: short stacking energy: -683.782 Base-Backbone interact. energy: -1.737 local terms energy: -769.201184 where: bonds (distance) C4'-P energy: -140.076 bonds (distance) P-C4' energy: -144.128 flat angles C4'-P-C4' energy: -161.941 flat angles P-C4'-P energy: -106.474 tors. eta vs tors. theta energy: -216.582 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -2266.137060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.137060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2268.187466 (E_RNA) where: Base-Base interactions energy: -1569.506 where: short stacking energy: -659.817 Base-Backbone interact. energy: -1.360 local terms energy: -697.321571 where: bonds (distance) C4'-P energy: -125.350 bonds (distance) P-C4' energy: -132.195 flat angles C4'-P-C4' energy: -149.155 flat angles P-C4'-P energy: -96.518 tors. eta vs tors. theta energy: -194.103 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -2181.667614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2181.667614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2183.435702 (E_RNA) where: Base-Base interactions energy: -1553.431 where: short stacking energy: -632.381 Base-Backbone interact. energy: -4.003 local terms energy: -626.001970 where: bonds (distance) C4'-P energy: -101.249 bonds (distance) P-C4' energy: -109.627 flat angles C4'-P-C4' energy: -148.367 flat angles P-C4'-P energy: -99.678 tors. eta vs tors. theta energy: -167.081 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: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -2088.499224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.499224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.645536 (E_RNA) where: Base-Base interactions energy: -1440.219 where: short stacking energy: -587.038 Base-Backbone interact. energy: 2.568 local terms energy: -656.995437 where: bonds (distance) C4'-P energy: -123.752 bonds (distance) P-C4' energy: -131.119 flat angles C4'-P-C4' energy: -152.075 flat angles P-C4'-P energy: -95.237 tors. eta vs tors. theta energy: -154.813 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: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -2081.561676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.561676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.208733 (E_RNA) where: Base-Base interactions energy: -1433.336 where: short stacking energy: -584.983 Base-Backbone interact. energy: -1.130 local terms energy: -649.742234 where: bonds (distance) C4'-P energy: -127.805 bonds (distance) P-C4' energy: -124.371 flat angles C4'-P-C4' energy: -144.023 flat angles P-C4'-P energy: -95.404 tors. eta vs tors. theta energy: -158.138 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: 9, replica: 3 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -1993.467566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.467566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.076161 (E_RNA) where: Base-Base interactions energy: -1388.986 where: short stacking energy: -560.501 Base-Backbone interact. energy: -1.692 local terms energy: -605.398449 where: bonds (distance) C4'-P energy: -128.399 bonds (distance) P-C4' energy: -116.638 flat angles C4'-P-C4' energy: -126.015 flat angles P-C4'-P energy: -88.829 tors. eta vs tors. theta energy: -145.519 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -1872.066055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.066055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.218891 (E_RNA) where: Base-Base interactions energy: -1307.377 where: short stacking energy: -537.728 Base-Backbone interact. energy: -2.150 local terms energy: -566.691792 where: bonds (distance) C4'-P energy: -123.578 bonds (distance) P-C4' energy: -111.236 flat angles C4'-P-C4' energy: -126.290 flat angles P-C4'-P energy: -70.235 tors. eta vs tors. theta energy: -135.353 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: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -2735.329578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2735.329578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2737.285005 (E_RNA) where: Base-Base interactions energy: -1915.410 where: short stacking energy: -814.241 Base-Backbone interact. energy: -3.259 local terms energy: -818.616851 where: bonds (distance) C4'-P energy: -148.928 bonds (distance) P-C4' energy: -154.915 flat angles C4'-P-C4' energy: -177.714 flat angles P-C4'-P energy: -106.599 tors. eta vs tors. theta energy: -230.460 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -2643.404755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2643.404755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.579115 (E_RNA) where: Base-Base interactions energy: -1879.800 where: short stacking energy: -769.407 Base-Backbone interact. energy: -0.809 local terms energy: -764.970369 where: bonds (distance) C4'-P energy: -137.969 bonds (distance) P-C4' energy: -142.967 flat angles C4'-P-C4' energy: -166.616 flat angles P-C4'-P energy: -90.438 tors. eta vs tors. theta energy: -226.980 Dist. restrs. and SS energy: 2.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -2515.974799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.974799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.363877 (E_RNA) where: Base-Base interactions energy: -1779.657 where: short stacking energy: -745.758 Base-Backbone interact. energy: -0.333 local terms energy: -737.373456 where: bonds (distance) C4'-P energy: -143.369 bonds (distance) P-C4' energy: -145.739 flat angles C4'-P-C4' energy: -140.120 flat angles P-C4'-P energy: -92.876 tors. eta vs tors. theta energy: -215.270 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -2420.780634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2420.780634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2423.337776 (E_RNA) where: Base-Base interactions energy: -1676.912 where: short stacking energy: -704.714 Base-Backbone interact. energy: -4.140 local terms energy: -742.285066 where: bonds (distance) C4'-P energy: -148.004 bonds (distance) P-C4' energy: -144.278 flat angles C4'-P-C4' energy: -146.570 flat angles P-C4'-P energy: -98.647 tors. eta vs tors. theta energy: -204.786 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: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -2293.654142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2293.654142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2296.214497 (E_RNA) where: Base-Base interactions energy: -1574.915 where: short stacking energy: -669.231 Base-Backbone interact. energy: 7.542 local terms energy: -728.841974 where: bonds (distance) C4'-P energy: -136.087 bonds (distance) P-C4' energy: -140.636 flat angles C4'-P-C4' energy: -152.579 flat angles P-C4'-P energy: -109.707 tors. eta vs tors. theta energy: -189.832 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: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -2234.239801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2234.239801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2237.404978 (E_RNA) where: Base-Base interactions energy: -1523.693 where: short stacking energy: -648.247 Base-Backbone interact. energy: 4.368 local terms energy: -718.079711 where: bonds (distance) C4'-P energy: -122.595 bonds (distance) P-C4' energy: -147.718 flat angles C4'-P-C4' energy: -151.233 flat angles P-C4'-P energy: -97.759 tors. eta vs tors. theta energy: -198.775 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -2151.538586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.538586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2154.545714 (E_RNA) where: Base-Base interactions energy: -1501.949 where: short stacking energy: -624.070 Base-Backbone interact. energy: -0.790 local terms energy: -651.806406 where: bonds (distance) C4'-P energy: -123.552 bonds (distance) P-C4' energy: -129.498 flat angles C4'-P-C4' energy: -144.026 flat angles P-C4'-P energy: -86.279 tors. eta vs tors. theta energy: -168.451 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: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -2026.025575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.025575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.675301 (E_RNA) where: Base-Base interactions energy: -1388.181 where: short stacking energy: -576.390 Base-Backbone interact. energy: -3.380 local terms energy: -639.113595 where: bonds (distance) C4'-P energy: -118.577 bonds (distance) P-C4' energy: -147.767 flat angles C4'-P-C4' energy: -130.650 flat angles P-C4'-P energy: -80.145 tors. eta vs tors. theta energy: -161.974 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -1959.507216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.507216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.521736 (E_RNA) where: Base-Base interactions energy: -1369.440 where: short stacking energy: -551.656 Base-Backbone interact. energy: -3.110 local terms energy: -589.972082 where: bonds (distance) C4'-P energy: -113.040 bonds (distance) P-C4' energy: -97.255 flat angles C4'-P-C4' energy: -133.924 flat angles P-C4'-P energy: -88.500 tors. eta vs tors. theta energy: -157.253 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -1928.078774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.078774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.710319 (E_RNA) where: Base-Base interactions energy: -1332.822 where: short stacking energy: -535.101 Base-Backbone interact. energy: -0.233 local terms energy: -598.655940 where: bonds (distance) C4'-P energy: -112.630 bonds (distance) P-C4' energy: -114.386 flat angles C4'-P-C4' energy: -135.310 flat angles P-C4'-P energy: -98.895 tors. eta vs tors. theta energy: -137.435 Dist. restrs. and SS energy: 3.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -2759.302785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2759.302785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2761.097371 (E_RNA) where: Base-Base interactions energy: -1944.716 where: short stacking energy: -801.796 Base-Backbone interact. energy: -4.067 local terms energy: -812.314801 where: bonds (distance) C4'-P energy: -150.028 bonds (distance) P-C4' energy: -147.026 flat angles C4'-P-C4' energy: -157.281 flat angles P-C4'-P energy: -120.734 tors. eta vs tors. theta energy: -237.246 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -2626.092054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.092054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.944187 (E_RNA) where: Base-Base interactions energy: -1835.368 where: short stacking energy: -764.740 Base-Backbone interact. energy: -4.058 local terms energy: -788.518056 where: bonds (distance) C4'-P energy: -135.671 bonds (distance) P-C4' energy: -138.405 flat angles C4'-P-C4' energy: -170.982 flat angles P-C4'-P energy: -111.758 tors. eta vs tors. theta energy: -231.702 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -2550.136659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2550.136659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2551.970327 (E_RNA) where: Base-Base interactions energy: -1783.041 where: short stacking energy: -765.976 Base-Backbone interact. energy: -5.617 local terms energy: -763.312563 where: bonds (distance) C4'-P energy: -127.514 bonds (distance) P-C4' energy: -143.576 flat angles C4'-P-C4' energy: -163.802 flat angles P-C4'-P energy: -108.457 tors. eta vs tors. theta energy: -219.963 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -2397.903978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.903978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2399.915592 (E_RNA) where: Base-Base interactions energy: -1690.745 where: short stacking energy: -716.159 Base-Backbone interact. energy: -2.563 local terms energy: -706.607084 where: bonds (distance) C4'-P energy: -117.203 bonds (distance) P-C4' energy: -143.070 flat angles C4'-P-C4' energy: -148.407 flat angles P-C4'-P energy: -103.971 tors. eta vs tors. theta energy: -193.955 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -2268.575301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2268.575301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2271.469239 (E_RNA) where: Base-Base interactions energy: -1566.935 where: short stacking energy: -663.256 Base-Backbone interact. energy: -0.671 local terms energy: -703.863594 where: bonds (distance) C4'-P energy: -128.238 bonds (distance) P-C4' energy: -113.947 flat angles C4'-P-C4' energy: -168.736 flat angles P-C4'-P energy: -109.822 tors. eta vs tors. theta energy: -183.120 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -2188.826736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2188.826736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.796557 (E_RNA) where: Base-Base interactions energy: -1534.090 where: short stacking energy: -632.835 Base-Backbone interact. energy: -4.738 local terms energy: -652.968378 where: bonds (distance) C4'-P energy: -121.979 bonds (distance) P-C4' energy: -126.638 flat angles C4'-P-C4' energy: -141.652 flat angles P-C4'-P energy: -96.338 tors. eta vs tors. theta energy: -166.362 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: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -2136.917166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.917166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.149377 (E_RNA) where: Base-Base interactions energy: -1470.631 where: short stacking energy: -619.682 Base-Backbone interact. energy: -0.622 local terms energy: -667.896631 where: bonds (distance) C4'-P energy: -118.490 bonds (distance) P-C4' energy: -126.091 flat angles C4'-P-C4' energy: -137.794 flat angles P-C4'-P energy: -99.192 tors. eta vs tors. theta energy: -186.329 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -2031.498925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.498925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.784815 (E_RNA) where: Base-Base interactions energy: -1407.109 where: short stacking energy: -584.167 Base-Backbone interact. energy: -3.292 local terms energy: -624.383804 where: bonds (distance) C4'-P energy: -95.219 bonds (distance) P-C4' energy: -112.952 flat angles C4'-P-C4' energy: -152.159 flat angles P-C4'-P energy: -101.309 tors. eta vs tors. theta energy: -162.745 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: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -1974.819150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.819150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.651703 (E_RNA) where: Base-Base interactions energy: -1354.011 where: short stacking energy: -552.571 Base-Backbone interact. energy: -2.524 local terms energy: -622.116074 where: bonds (distance) C4'-P energy: -115.251 bonds (distance) P-C4' energy: -128.052 flat angles C4'-P-C4' energy: -133.987 flat angles P-C4'-P energy: -98.366 tors. eta vs tors. theta energy: -146.460 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: 10, replica: 3 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -1908.018098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.018098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.631477 (E_RNA) where: Base-Base interactions energy: -1345.138 where: short stacking energy: -524.988 Base-Backbone interact. energy: 2.167 local terms energy: -571.660164 where: bonds (distance) C4'-P energy: -112.885 bonds (distance) P-C4' energy: -99.687 flat angles C4'-P-C4' energy: -133.660 flat angles P-C4'-P energy: -71.298 tors. eta vs tors. theta energy: -154.130 Dist. restrs. and SS energy: 6.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -2754.886357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2754.886357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2757.214752 (E_RNA) where: Base-Base interactions energy: -1914.085 where: short stacking energy: -789.749 Base-Backbone interact. energy: -0.712 local terms energy: -842.418073 where: bonds (distance) C4'-P energy: -161.440 bonds (distance) P-C4' energy: -149.979 flat angles C4'-P-C4' energy: -174.628 flat angles P-C4'-P energy: -123.633 tors. eta vs tors. theta energy: -232.738 Dist. restrs. and SS energy: 2.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -2664.847651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2664.847651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2666.629561 (E_RNA) where: Base-Base interactions energy: -1857.065 where: short stacking energy: -781.566 Base-Backbone interact. energy: -2.101 local terms energy: -807.463924 where: bonds (distance) C4'-P energy: -137.794 bonds (distance) P-C4' energy: -151.912 flat angles C4'-P-C4' energy: -172.390 flat angles P-C4'-P energy: -118.481 tors. eta vs tors. theta energy: -226.887 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -2529.907379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.907379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2531.992335 (E_RNA) where: Base-Base interactions energy: -1744.906 where: short stacking energy: -730.611 Base-Backbone interact. energy: 1.760 local terms energy: -788.846783 where: bonds (distance) C4'-P energy: -134.053 bonds (distance) P-C4' energy: -150.760 flat angles C4'-P-C4' energy: -165.972 flat angles P-C4'-P energy: -118.221 tors. eta vs tors. theta energy: -219.842 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -2457.463791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2457.463791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2458.994643 (E_RNA) where: Base-Base interactions energy: -1707.309 where: short stacking energy: -693.225 Base-Backbone interact. energy: -1.743 local terms energy: -749.942429 where: bonds (distance) C4'-P energy: -139.322 bonds (distance) P-C4' energy: -136.221 flat angles C4'-P-C4' energy: -167.355 flat angles P-C4'-P energy: -103.075 tors. eta vs tors. theta energy: -203.970 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -2314.835336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2314.835336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.217036 (E_RNA) where: Base-Base interactions energy: -1583.076 where: short stacking energy: -652.341 Base-Backbone interact. energy: -2.115 local terms energy: -732.026117 where: bonds (distance) C4'-P energy: -144.381 bonds (distance) P-C4' energy: -123.456 flat angles C4'-P-C4' energy: -166.695 flat angles P-C4'-P energy: -111.771 tors. eta vs tors. theta energy: -185.723 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: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -2254.247605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2254.247605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2256.679938 (E_RNA) where: Base-Base interactions energy: -1581.276 where: short stacking energy: -664.019 Base-Backbone interact. energy: -0.206 local terms energy: -675.197865 where: bonds (distance) C4'-P energy: -119.443 bonds (distance) P-C4' energy: -127.168 flat angles C4'-P-C4' energy: -154.021 flat angles P-C4'-P energy: -88.330 tors. eta vs tors. theta energy: -186.236 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -2174.408182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2174.408182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2178.087283 (E_RNA) where: Base-Base interactions energy: -1487.456 where: short stacking energy: -634.848 Base-Backbone interact. energy: -3.395 local terms energy: -687.236733 where: bonds (distance) C4'-P energy: -115.225 bonds (distance) P-C4' energy: -136.051 flat angles C4'-P-C4' energy: -154.643 flat angles P-C4'-P energy: -100.078 tors. eta vs tors. theta energy: -181.240 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: 2 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -2039.953696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.953696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.179719 (E_RNA) where: Base-Base interactions energy: -1425.662 where: short stacking energy: -600.152 Base-Backbone interact. energy: 0.685 local terms energy: -618.203181 where: bonds (distance) C4'-P energy: -115.149 bonds (distance) P-C4' energy: -126.632 flat angles C4'-P-C4' energy: -137.921 flat angles P-C4'-P energy: -78.752 tors. eta vs tors. theta energy: -159.750 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -1926.022958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.022958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.639346 (E_RNA) where: Base-Base interactions energy: -1351.511 where: short stacking energy: -549.862 Base-Backbone interact. energy: 5.039 local terms energy: -584.167172 where: bonds (distance) C4'-P energy: -123.086 bonds (distance) P-C4' energy: -124.170 flat angles C4'-P-C4' energy: -120.958 flat angles P-C4'-P energy: -75.923 tors. eta vs tors. theta energy: -140.030 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: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -1936.496842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.496842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.431758 (E_RNA) where: Base-Base interactions energy: -1379.307 where: short stacking energy: -542.236 Base-Backbone interact. energy: 2.824 local terms energy: -562.948221 where: bonds (distance) C4'-P energy: -114.653 bonds (distance) P-C4' energy: -107.177 flat angles C4'-P-C4' energy: -129.380 flat angles P-C4'-P energy: -71.502 tors. eta vs tors. theta energy: -140.236 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: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -2703.586317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2703.586317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2705.550495 (E_RNA) where: Base-Base interactions energy: -1893.688 where: short stacking energy: -801.482 Base-Backbone interact. energy: -0.314 local terms energy: -811.548912 where: bonds (distance) C4'-P energy: -152.675 bonds (distance) P-C4' energy: -139.828 flat angles C4'-P-C4' energy: -180.671 flat angles P-C4'-P energy: -118.936 tors. eta vs tors. theta energy: -219.439 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -2672.950330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.950330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.959694 (E_RNA) where: Base-Base interactions energy: -1862.458 where: short stacking energy: -775.171 Base-Backbone interact. energy: -3.121 local terms energy: -810.380758 where: bonds (distance) C4'-P energy: -137.737 bonds (distance) P-C4' energy: -142.329 flat angles C4'-P-C4' energy: -177.072 flat angles P-C4'-P energy: -122.504 tors. eta vs tors. theta energy: -230.738 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: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -2505.634459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2505.634459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2507.629865 (E_RNA) where: Base-Base interactions energy: -1741.418 where: short stacking energy: -728.496 Base-Backbone interact. energy: -1.017 local terms energy: -765.194412 where: bonds (distance) C4'-P energy: -152.004 bonds (distance) P-C4' energy: -140.914 flat angles C4'-P-C4' energy: -164.277 flat angles P-C4'-P energy: -97.389 tors. eta vs tors. theta energy: -210.610 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: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -2455.495690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2455.495690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2457.203098 (E_RNA) where: Base-Base interactions energy: -1685.768 where: short stacking energy: -698.917 Base-Backbone interact. energy: -5.098 local terms energy: -766.337211 where: bonds (distance) C4'-P energy: -144.272 bonds (distance) P-C4' energy: -143.343 flat angles C4'-P-C4' energy: -162.880 flat angles P-C4'-P energy: -98.237 tors. eta vs tors. theta energy: -217.604 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -2307.370219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.370219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.150280 (E_RNA) where: Base-Base interactions energy: -1586.747 where: short stacking energy: -664.988 Base-Backbone interact. energy: -3.573 local terms energy: -719.829589 where: bonds (distance) C4'-P energy: -114.305 bonds (distance) P-C4' energy: -147.080 flat angles C4'-P-C4' energy: -160.341 flat angles P-C4'-P energy: -101.061 tors. eta vs tors. theta energy: -197.042 Dist. restrs. and SS energy: 2.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -2217.805749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.805749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.813450 (E_RNA) where: Base-Base interactions energy: -1525.062 where: short stacking energy: -652.180 Base-Backbone interact. energy: -2.674 local terms energy: -693.077067 where: bonds (distance) C4'-P energy: -136.297 bonds (distance) P-C4' energy: -142.473 flat angles C4'-P-C4' energy: -147.010 flat angles P-C4'-P energy: -100.194 tors. eta vs tors. theta energy: -167.103 Dist. restrs. and SS energy: 3.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -2131.181276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.181276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.848153 (E_RNA) where: Base-Base interactions energy: -1504.460 where: short stacking energy: -614.469 Base-Backbone interact. energy: -1.316 local terms energy: -628.072001 where: bonds (distance) C4'-P energy: -117.425 bonds (distance) P-C4' energy: -110.560 flat angles C4'-P-C4' energy: -128.701 flat angles P-C4'-P energy: -98.588 tors. eta vs tors. theta energy: -172.799 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: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -2071.296807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.296807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.672715 (E_RNA) where: Base-Base interactions energy: -1455.812 where: short stacking energy: -587.225 Base-Backbone interact. energy: -1.912 local terms energy: -616.949216 where: bonds (distance) C4'-P energy: -118.511 bonds (distance) P-C4' energy: -105.032 flat angles C4'-P-C4' energy: -150.977 flat angles P-C4'-P energy: -82.806 tors. eta vs tors. theta energy: -159.624 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: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -1973.270861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.270861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.862476 (E_RNA) where: Base-Base interactions energy: -1376.251 where: short stacking energy: -569.107 Base-Backbone interact. energy: -2.642 local terms energy: -596.969501 where: bonds (distance) C4'-P energy: -110.323 bonds (distance) P-C4' energy: -116.687 flat angles C4'-P-C4' energy: -142.971 flat angles P-C4'-P energy: -76.683 tors. eta vs tors. theta energy: -150.305 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: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -1942.605778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.605778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.113131 (E_RNA) where: Base-Base interactions energy: -1366.051 where: short stacking energy: -540.523 Base-Backbone interact. energy: -3.457 local terms energy: -576.605239 where: bonds (distance) C4'-P energy: -117.411 bonds (distance) P-C4' energy: -127.180 flat angles C4'-P-C4' energy: -113.020 flat angles P-C4'-P energy: -71.202 tors. eta vs tors. theta energy: -147.792 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: 1, replica: 4 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -2695.807112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2695.807112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.490010 (E_RNA) where: Base-Base interactions energy: -1882.187 where: short stacking energy: -793.311 Base-Backbone interact. energy: -2.991 local terms energy: -813.311228 where: bonds (distance) C4'-P energy: -141.306 bonds (distance) P-C4' energy: -150.913 flat angles C4'-P-C4' energy: -181.364 flat angles P-C4'-P energy: -115.361 tors. eta vs tors. theta energy: -224.367 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -2633.330845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2633.330845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2634.476719 (E_RNA) where: Base-Base interactions energy: -1867.650 where: short stacking energy: -790.786 Base-Backbone interact. energy: -1.535 local terms energy: -765.291061 where: bonds (distance) C4'-P energy: -122.510 bonds (distance) P-C4' energy: -131.658 flat angles C4'-P-C4' energy: -158.179 flat angles P-C4'-P energy: -122.082 tors. eta vs tors. theta energy: -230.862 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -2523.171570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2523.171570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2524.588194 (E_RNA) where: Base-Base interactions energy: -1775.015 where: short stacking energy: -733.167 Base-Backbone interact. energy: 0.115 local terms energy: -749.688054 where: bonds (distance) C4'-P energy: -141.000 bonds (distance) P-C4' energy: -136.641 flat angles C4'-P-C4' energy: -160.848 flat angles P-C4'-P energy: -99.113 tors. eta vs tors. theta energy: -212.087 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -2423.813291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.813291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.093003 (E_RNA) where: Base-Base interactions energy: -1697.009 where: short stacking energy: -713.004 Base-Backbone interact. energy: 0.035 local terms energy: -729.118894 where: bonds (distance) C4'-P energy: -132.363 bonds (distance) P-C4' energy: -142.568 flat angles C4'-P-C4' energy: -159.612 flat angles P-C4'-P energy: -86.956 tors. eta vs tors. theta energy: -207.620 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -2343.946506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2343.946506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.657090 (E_RNA) where: Base-Base interactions energy: -1617.564 where: short stacking energy: -678.700 Base-Backbone interact. energy: 2.813 local terms energy: -730.905580 where: bonds (distance) C4'-P energy: -149.217 bonds (distance) P-C4' energy: -124.187 flat angles C4'-P-C4' energy: -146.467 flat angles P-C4'-P energy: -110.096 tors. eta vs tors. theta energy: -200.938 Dist. restrs. and SS energy: 1.711 (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: 462 Temperature: 1.150000 Total energy: -2239.147795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2239.147795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.535928 (E_RNA) where: Base-Base interactions energy: -1551.367 where: short stacking energy: -627.531 Base-Backbone interact. energy: -3.570 local terms energy: -686.598733 where: bonds (distance) C4'-P energy: -123.810 bonds (distance) P-C4' energy: -142.381 flat angles C4'-P-C4' energy: -150.552 flat angles P-C4'-P energy: -90.178 tors. eta vs tors. theta energy: -179.677 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: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -2190.614002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2190.614002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2193.862974 (E_RNA) where: Base-Base interactions energy: -1507.588 where: short stacking energy: -629.825 Base-Backbone interact. energy: -3.114 local terms energy: -683.161173 where: bonds (distance) C4'-P energy: -128.053 bonds (distance) P-C4' energy: -132.832 flat angles C4'-P-C4' energy: -142.474 flat angles P-C4'-P energy: -102.972 tors. eta vs tors. theta energy: -176.830 Dist. restrs. and SS energy: 3.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -2084.651908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.651908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.870552 (E_RNA) where: Base-Base interactions energy: -1443.635 where: short stacking energy: -593.888 Base-Backbone interact. energy: -2.499 local terms energy: -646.736640 where: bonds (distance) C4'-P energy: -131.363 bonds (distance) P-C4' energy: -123.710 flat angles C4'-P-C4' energy: -140.561 flat angles P-C4'-P energy: -90.823 tors. eta vs tors. theta energy: -160.280 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -1962.230584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.230584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.813087 (E_RNA) where: Base-Base interactions energy: -1384.274 where: short stacking energy: -562.086 Base-Backbone interact. energy: -1.587 local terms energy: -579.952520 where: bonds (distance) C4'-P energy: -108.918 bonds (distance) P-C4' energy: -119.597 flat angles C4'-P-C4' energy: -149.006 flat angles P-C4'-P energy: -73.660 tors. eta vs tors. theta energy: -128.771 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: 10, replica: 3 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -1904.874539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.874539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.948351 (E_RNA) where: Base-Base interactions energy: -1349.601 where: short stacking energy: -522.147 Base-Backbone interact. energy: -0.574 local terms energy: -557.773105 where: bonds (distance) C4'-P energy: -93.294 bonds (distance) P-C4' energy: -118.390 flat angles C4'-P-C4' energy: -129.310 flat angles P-C4'-P energy: -85.821 tors. eta vs tors. theta energy: -130.958 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: 1, replica: 4 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -2751.835360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2751.835360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2753.637981 (E_RNA) where: Base-Base interactions energy: -1921.977 where: short stacking energy: -782.075 Base-Backbone interact. energy: -7.243 local terms energy: -824.418731 where: bonds (distance) C4'-P energy: -143.537 bonds (distance) P-C4' energy: -151.850 flat angles C4'-P-C4' energy: -174.115 flat angles P-C4'-P energy: -121.164 tors. eta vs tors. theta energy: -233.753 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: 2, replica: 8 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -2674.682501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2674.682501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2676.081479 (E_RNA) where: Base-Base interactions energy: -1879.830 where: short stacking energy: -792.427 Base-Backbone interact. energy: -3.665 local terms energy: -792.586462 where: bonds (distance) C4'-P energy: -148.616 bonds (distance) P-C4' energy: -149.723 flat angles C4'-P-C4' energy: -169.124 flat angles P-C4'-P energy: -100.923 tors. eta vs tors. theta energy: -224.201 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -2521.640682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2521.640682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.591385 (E_RNA) where: Base-Base interactions energy: -1754.129 where: short stacking energy: -749.211 Base-Backbone interact. energy: -1.483 local terms energy: -766.979019 where: bonds (distance) C4'-P energy: -129.943 bonds (distance) P-C4' energy: -154.548 flat angles C4'-P-C4' energy: -174.605 flat angles P-C4'-P energy: -93.771 tors. eta vs tors. theta energy: -214.112 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -2483.666735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2483.666735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2484.822845 (E_RNA) where: Base-Base interactions energy: -1724.169 where: short stacking energy: -717.663 Base-Backbone interact. energy: -2.161 local terms energy: -758.492852 where: bonds (distance) C4'-P energy: -137.621 bonds (distance) P-C4' energy: -157.103 flat angles C4'-P-C4' energy: -155.163 flat angles P-C4'-P energy: -93.281 tors. eta vs tors. theta energy: -215.325 Dist. restrs. and SS energy: 1.156 (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: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -2329.969094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2329.969094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2333.239073 (E_RNA) where: Base-Base interactions energy: -1651.308 where: short stacking energy: -710.178 Base-Backbone interact. energy: -1.082 local terms energy: -680.849713 where: bonds (distance) C4'-P energy: -110.260 bonds (distance) P-C4' energy: -139.760 flat angles C4'-P-C4' energy: -149.833 flat angles P-C4'-P energy: -90.220 tors. eta vs tors. theta energy: -190.778 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: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -2228.671035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.671035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2230.431128 (E_RNA) where: Base-Base interactions energy: -1558.156 where: short stacking energy: -653.281 Base-Backbone interact. energy: -0.986 local terms energy: -671.289209 where: bonds (distance) C4'-P energy: -120.877 bonds (distance) P-C4' energy: -123.924 flat angles C4'-P-C4' energy: -151.610 flat angles P-C4'-P energy: -93.349 tors. eta vs tors. theta energy: -181.531 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -2113.429815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.429815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.422827 (E_RNA) where: Base-Base interactions energy: -1483.211 where: short stacking energy: -618.442 Base-Backbone interact. energy: -2.323 local terms energy: -630.888891 where: bonds (distance) C4'-P energy: -102.138 bonds (distance) P-C4' energy: -123.755 flat angles C4'-P-C4' energy: -141.916 flat angles P-C4'-P energy: -88.099 tors. eta vs tors. theta energy: -174.981 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: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -2086.563839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.563839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.154229 (E_RNA) where: Base-Base interactions energy: -1445.519 where: short stacking energy: -601.214 Base-Backbone interact. energy: 1.411 local terms energy: -645.045853 where: bonds (distance) C4'-P energy: -110.131 bonds (distance) P-C4' energy: -118.769 flat angles C4'-P-C4' energy: -129.997 flat angles P-C4'-P energy: -104.507 tors. eta vs tors. theta energy: -181.642 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -1931.131831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.131831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.979866 (E_RNA) where: Base-Base interactions energy: -1353.599 where: short stacking energy: -548.891 Base-Backbone interact. energy: 1.529 local terms energy: -582.909747 where: bonds (distance) C4'-P energy: -121.516 bonds (distance) P-C4' energy: -124.331 flat angles C4'-P-C4' energy: -123.889 flat angles P-C4'-P energy: -80.268 tors. eta vs tors. theta energy: -132.904 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: 10, replica: 3 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -1888.380683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1888.380683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.388871 (E_RNA) where: Base-Base interactions energy: -1337.499 where: short stacking energy: -576.219 Base-Backbone interact. energy: 3.390 local terms energy: -558.280599 where: bonds (distance) C4'-P energy: -98.881 bonds (distance) P-C4' energy: -120.999 flat angles C4'-P-C4' energy: -116.820 flat angles P-C4'-P energy: -68.340 tors. eta vs tors. theta energy: -153.241 Dist. restrs. and SS energy: 4.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -2712.278678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.278678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.876841 (E_RNA) where: Base-Base interactions energy: -1884.399 where: short stacking energy: -795.407 Base-Backbone interact. energy: -4.024 local terms energy: -826.454365 where: bonds (distance) C4'-P energy: -162.630 bonds (distance) P-C4' energy: -144.890 flat angles C4'-P-C4' energy: -169.619 flat angles P-C4'-P energy: -114.663 tors. eta vs tors. theta energy: -234.653 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: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -2622.784886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2622.784886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2624.247571 (E_RNA) where: Base-Base interactions energy: -1835.362 where: short stacking energy: -790.021 Base-Backbone interact. energy: -1.850 local terms energy: -787.035338 where: bonds (distance) C4'-P energy: -137.747 bonds (distance) P-C4' energy: -145.651 flat angles C4'-P-C4' energy: -171.438 flat angles P-C4'-P energy: -108.131 tors. eta vs tors. theta energy: -224.068 Dist. restrs. and SS energy: 1.463 (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: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -2507.327642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2507.327642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2509.755046 (E_RNA) where: Base-Base interactions energy: -1752.193 where: short stacking energy: -742.367 Base-Backbone interact. energy: -3.929 local terms energy: -753.633265 where: bonds (distance) C4'-P energy: -139.564 bonds (distance) P-C4' energy: -147.895 flat angles C4'-P-C4' energy: -151.555 flat angles P-C4'-P energy: -103.291 tors. eta vs tors. theta energy: -211.329 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -2408.273743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.273743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2411.709901 (E_RNA) where: Base-Base interactions energy: -1653.916 where: short stacking energy: -679.042 Base-Backbone interact. energy: -1.057 local terms energy: -756.736822 where: bonds (distance) C4'-P energy: -128.972 bonds (distance) P-C4' energy: -166.833 flat angles C4'-P-C4' energy: -169.460 flat angles P-C4'-P energy: -94.372 tors. eta vs tors. theta energy: -197.099 Dist. restrs. and SS energy: 3.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -2288.652422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2288.652422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2290.549281 (E_RNA) where: Base-Base interactions energy: -1556.993 where: short stacking energy: -661.761 Base-Backbone interact. energy: -4.191 local terms energy: -729.365503 where: bonds (distance) C4'-P energy: -117.281 bonds (distance) P-C4' energy: -140.008 flat angles C4'-P-C4' energy: -160.090 flat angles P-C4'-P energy: -113.466 tors. eta vs tors. theta energy: -198.520 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: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -2221.434959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2221.434959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2223.178272 (E_RNA) where: Base-Base interactions energy: -1540.077 where: short stacking energy: -636.585 Base-Backbone interact. energy: -2.687 local terms energy: -680.414390 where: bonds (distance) C4'-P energy: -119.251 bonds (distance) P-C4' energy: -127.655 flat angles C4'-P-C4' energy: -157.527 flat angles P-C4'-P energy: -90.311 tors. eta vs tors. theta energy: -185.671 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -2111.691441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.691441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.762925 (E_RNA) where: Base-Base interactions energy: -1469.087 where: short stacking energy: -608.043 Base-Backbone interact. energy: -3.969 local terms energy: -641.706917 where: bonds (distance) C4'-P energy: -122.461 bonds (distance) P-C4' energy: -134.133 flat angles C4'-P-C4' energy: -141.061 flat angles P-C4'-P energy: -84.029 tors. eta vs tors. theta energy: -160.023 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: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -2072.393918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.393918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.911878 (E_RNA) where: Base-Base interactions energy: -1454.838 where: short stacking energy: -607.388 Base-Backbone interact. energy: -3.685 local terms energy: -616.388578 where: bonds (distance) C4'-P energy: -108.876 bonds (distance) P-C4' energy: -114.935 flat angles C4'-P-C4' energy: -152.147 flat angles P-C4'-P energy: -88.805 tors. eta vs tors. theta energy: -151.625 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: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -1938.012216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.012216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.614555 (E_RNA) where: Base-Base interactions energy: -1346.951 where: short stacking energy: -559.137 Base-Backbone interact. energy: -1.279 local terms energy: -593.384513 where: bonds (distance) C4'-P energy: -101.121 bonds (distance) P-C4' energy: -138.151 flat angles C4'-P-C4' energy: -130.682 flat angles P-C4'-P energy: -79.522 tors. eta vs tors. theta energy: -143.909 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -1876.703390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.703390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.902907 (E_RNA) where: Base-Base interactions energy: -1351.896 where: short stacking energy: -558.306 Base-Backbone interact. energy: -1.491 local terms energy: -527.515499 where: bonds (distance) C4'-P energy: -125.129 bonds (distance) P-C4' energy: -80.355 flat angles C4'-P-C4' energy: -122.152 flat angles P-C4'-P energy: -68.720 tors. eta vs tors. theta energy: -131.159 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -2697.748830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.748830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2700.583046 (E_RNA) where: Base-Base interactions energy: -1878.604 where: short stacking energy: -780.046 Base-Backbone interact. energy: -4.172 local terms energy: -817.807264 where: bonds (distance) C4'-P energy: -144.246 bonds (distance) P-C4' energy: -159.314 flat angles C4'-P-C4' energy: -168.127 flat angles P-C4'-P energy: -116.791 tors. eta vs tors. theta energy: -229.329 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -2648.479921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.479921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2650.768231 (E_RNA) where: Base-Base interactions energy: -1867.612 where: short stacking energy: -784.460 Base-Backbone interact. energy: -1.418 local terms energy: -781.738197 where: bonds (distance) C4'-P energy: -143.637 bonds (distance) P-C4' energy: -142.176 flat angles C4'-P-C4' energy: -165.145 flat angles P-C4'-P energy: -107.841 tors. eta vs tors. theta energy: -222.939 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: 6 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -2525.560192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2525.560192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2527.769528 (E_RNA) where: Base-Base interactions energy: -1799.657 where: short stacking energy: -731.318 Base-Backbone interact. energy: -1.116 local terms energy: -726.996412 where: bonds (distance) C4'-P energy: -127.594 bonds (distance) P-C4' energy: -118.355 flat angles C4'-P-C4' energy: -167.400 flat angles P-C4'-P energy: -108.698 tors. eta vs tors. theta energy: -204.950 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -2377.462902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2377.462902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2379.808261 (E_RNA) where: Base-Base interactions energy: -1648.624 where: short stacking energy: -687.046 Base-Backbone interact. energy: -3.292 local terms energy: -727.892228 where: bonds (distance) C4'-P energy: -134.610 bonds (distance) P-C4' energy: -146.704 flat angles C4'-P-C4' energy: -146.453 flat angles P-C4'-P energy: -109.441 tors. eta vs tors. theta energy: -190.684 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -2353.461821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2353.461821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2355.403098 (E_RNA) where: Base-Base interactions energy: -1637.439 where: short stacking energy: -661.101 Base-Backbone interact. energy: -0.482 local terms energy: -717.481349 where: bonds (distance) C4'-P energy: -127.127 bonds (distance) P-C4' energy: -139.925 flat angles C4'-P-C4' energy: -147.668 flat angles P-C4'-P energy: -99.295 tors. eta vs tors. theta energy: -203.466 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: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -2307.322402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2307.322402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2309.882582 (E_RNA) where: Base-Base interactions energy: -1606.588 where: short stacking energy: -641.249 Base-Backbone interact. energy: -3.210 local terms energy: -700.085146 where: bonds (distance) C4'-P energy: -137.665 bonds (distance) P-C4' energy: -129.760 flat angles C4'-P-C4' energy: -146.877 flat angles P-C4'-P energy: -91.870 tors. eta vs tors. theta energy: -193.913 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: 7, replica: 2 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -2147.300500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2147.300500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.323912 (E_RNA) where: Base-Base interactions energy: -1509.805 where: short stacking energy: -630.709 Base-Backbone interact. energy: -0.090 local terms energy: -639.429202 where: bonds (distance) C4'-P energy: -120.845 bonds (distance) P-C4' energy: -121.666 flat angles C4'-P-C4' energy: -139.177 flat angles P-C4'-P energy: -93.747 tors. eta vs tors. theta energy: -163.994 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: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -2016.286788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.286788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.186751 (E_RNA) where: Base-Base interactions energy: -1423.099 where: short stacking energy: -577.448 Base-Backbone interact. energy: -1.925 local terms energy: -594.162729 where: bonds (distance) C4'-P energy: -107.735 bonds (distance) P-C4' energy: -119.225 flat angles C4'-P-C4' energy: -133.431 flat angles P-C4'-P energy: -84.099 tors. eta vs tors. theta energy: -149.673 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -2006.582763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.582763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.660522 (E_RNA) where: Base-Base interactions energy: -1376.624 where: short stacking energy: -564.279 Base-Backbone interact. energy: -1.273 local terms energy: -632.763208 where: bonds (distance) C4'-P energy: -118.580 bonds (distance) P-C4' energy: -124.964 flat angles C4'-P-C4' energy: -148.073 flat angles P-C4'-P energy: -82.995 tors. eta vs tors. theta energy: -158.151 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -1938.406934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.406934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.656493 (E_RNA) where: Base-Base interactions energy: -1354.749 where: short stacking energy: -569.188 Base-Backbone interact. energy: -1.774 local terms energy: -585.133090 where: bonds (distance) C4'-P energy: -109.179 bonds (distance) P-C4' energy: -102.737 flat angles C4'-P-C4' energy: -155.440 flat angles P-C4'-P energy: -74.765 tors. eta vs tors. theta energy: -143.012 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: 1, replica: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -2676.775969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2676.775969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2679.194692 (E_RNA) where: Base-Base interactions energy: -1850.675 where: short stacking energy: -786.055 Base-Backbone interact. energy: -2.276 local terms energy: -826.243627 where: bonds (distance) C4'-P energy: -150.694 bonds (distance) P-C4' energy: -161.109 flat angles C4'-P-C4' energy: -170.661 flat angles P-C4'-P energy: -113.741 tors. eta vs tors. theta energy: -230.039 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: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -2642.774880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2642.774880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2645.172247 (E_RNA) where: Base-Base interactions energy: -1833.418 where: short stacking energy: -773.684 Base-Backbone interact. energy: -3.267 local terms energy: -808.488201 where: bonds (distance) C4'-P energy: -134.157 bonds (distance) P-C4' energy: -156.096 flat angles C4'-P-C4' energy: -172.173 flat angles P-C4'-P energy: -113.766 tors. eta vs tors. theta energy: -232.296 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -2539.540558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.540558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2542.147665 (E_RNA) where: Base-Base interactions energy: -1751.378 where: short stacking energy: -736.328 Base-Backbone interact. energy: -5.272 local terms energy: -785.497248 where: bonds (distance) C4'-P energy: -145.336 bonds (distance) P-C4' energy: -156.594 flat angles C4'-P-C4' energy: -153.139 flat angles P-C4'-P energy: -112.747 tors. eta vs tors. theta energy: -217.682 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -2368.072228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2368.072228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2371.366765 (E_RNA) where: Base-Base interactions energy: -1629.555 where: short stacking energy: -698.541 Base-Backbone interact. energy: -1.440 local terms energy: -740.371825 where: bonds (distance) C4'-P energy: -126.433 bonds (distance) P-C4' energy: -137.626 flat angles C4'-P-C4' energy: -172.162 flat angles P-C4'-P energy: -105.605 tors. eta vs tors. theta energy: -198.547 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -2429.670810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2429.670810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2432.284334 (E_RNA) where: Base-Base interactions energy: -1647.426 where: short stacking energy: -703.201 Base-Backbone interact. energy: -2.773 local terms energy: -782.084843 where: bonds (distance) C4'-P energy: -151.271 bonds (distance) P-C4' energy: -156.187 flat angles C4'-P-C4' energy: -163.355 flat angles P-C4'-P energy: -108.166 tors. eta vs tors. theta energy: -203.106 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: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -2281.294267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.294267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2285.670596 (E_RNA) where: Base-Base interactions energy: -1613.704 where: short stacking energy: -679.434 Base-Backbone interact. energy: -0.301 local terms energy: -671.664994 where: bonds (distance) C4'-P energy: -116.978 bonds (distance) P-C4' energy: -123.125 flat angles C4'-P-C4' energy: -156.540 flat angles P-C4'-P energy: -94.943 tors. eta vs tors. theta energy: -180.079 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -2172.583784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2172.583784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.184053 (E_RNA) where: Base-Base interactions energy: -1533.495 where: short stacking energy: -629.918 Base-Backbone interact. energy: -5.793 local terms energy: -635.896227 where: bonds (distance) C4'-P energy: -112.891 bonds (distance) P-C4' energy: -122.446 flat angles C4'-P-C4' energy: -137.084 flat angles P-C4'-P energy: -93.074 tors. eta vs tors. theta energy: -170.402 Dist. restrs. and SS energy: 2.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -2027.533125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.533125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.642236 (E_RNA) where: Base-Base interactions energy: -1427.068 where: short stacking energy: -589.081 Base-Backbone interact. energy: 0.924 local terms energy: -604.498031 where: bonds (distance) C4'-P energy: -120.357 bonds (distance) P-C4' energy: -121.521 flat angles C4'-P-C4' energy: -128.133 flat angles P-C4'-P energy: -77.200 tors. eta vs tors. theta energy: -157.288 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -2002.666070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.666070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.680776 (E_RNA) where: Base-Base interactions energy: -1378.778 where: short stacking energy: -576.288 Base-Backbone interact. energy: 5.641 local terms energy: -632.543871 where: bonds (distance) C4'-P energy: -137.898 bonds (distance) P-C4' energy: -135.373 flat angles C4'-P-C4' energy: -136.047 flat angles P-C4'-P energy: -68.447 tors. eta vs tors. theta energy: -154.779 Dist. restrs. and SS energy: 3.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -1925.153570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.153570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.516734 (E_RNA) where: Base-Base interactions energy: -1349.284 where: short stacking energy: -550.408 Base-Backbone interact. energy: 1.826 local terms energy: -583.058619 where: bonds (distance) C4'-P energy: -114.344 bonds (distance) P-C4' energy: -114.262 flat angles C4'-P-C4' energy: -130.592 flat angles P-C4'-P energy: -81.804 tors. eta vs tors. theta energy: -142.057 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: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -2717.523726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2717.523726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2719.599859 (E_RNA) where: Base-Base interactions energy: -1886.765 where: short stacking energy: -808.646 Base-Backbone interact. energy: -5.979 local terms energy: -826.855521 where: bonds (distance) C4'-P energy: -155.558 bonds (distance) P-C4' energy: -158.801 flat angles C4'-P-C4' energy: -161.723 flat angles P-C4'-P energy: -116.888 tors. eta vs tors. theta energy: -233.887 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -2606.791583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2606.791583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2608.110738 (E_RNA) where: Base-Base interactions energy: -1821.575 where: short stacking energy: -763.228 Base-Backbone interact. energy: -2.813 local terms energy: -783.722513 where: bonds (distance) C4'-P energy: -150.369 bonds (distance) P-C4' energy: -126.617 flat angles C4'-P-C4' energy: -165.978 flat angles P-C4'-P energy: -120.262 tors. eta vs tors. theta energy: -220.497 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -2531.399412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2531.399412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.603408 (E_RNA) where: Base-Base interactions energy: -1756.284 where: short stacking energy: -749.355 Base-Backbone interact. energy: -2.580 local terms energy: -774.738702 where: bonds (distance) C4'-P energy: -152.753 bonds (distance) P-C4' energy: -129.788 flat angles C4'-P-C4' energy: -167.684 flat angles P-C4'-P energy: -111.593 tors. eta vs tors. theta energy: -212.920 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -2400.295062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2400.295062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.373990 (E_RNA) where: Base-Base interactions energy: -1668.706 where: short stacking energy: -669.135 Base-Backbone interact. energy: -4.045 local terms energy: -729.623088 where: bonds (distance) C4'-P energy: -146.393 bonds (distance) P-C4' energy: -132.373 flat angles C4'-P-C4' energy: -151.227 flat angles P-C4'-P energy: -100.480 tors. eta vs tors. theta energy: -199.150 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: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -2369.345527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2369.345527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.278563 (E_RNA) where: Base-Base interactions energy: -1642.127 where: short stacking energy: -687.971 Base-Backbone interact. energy: -1.976 local terms energy: -728.175944 where: bonds (distance) C4'-P energy: -154.583 bonds (distance) P-C4' energy: -136.227 flat angles C4'-P-C4' energy: -150.074 flat angles P-C4'-P energy: -91.611 tors. eta vs tors. theta energy: -195.680 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: 6, replica: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -2199.978284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2199.978284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2202.194641 (E_RNA) where: Base-Base interactions energy: -1510.724 where: short stacking energy: -628.678 Base-Backbone interact. energy: -0.981 local terms energy: -690.489181 where: bonds (distance) C4'-P energy: -122.289 bonds (distance) P-C4' energy: -143.787 flat angles C4'-P-C4' energy: -148.411 flat angles P-C4'-P energy: -103.224 tors. eta vs tors. theta energy: -172.777 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. 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: -2141.532894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.532894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.779656 (E_RNA) where: Base-Base interactions energy: -1472.424 where: short stacking energy: -607.236 Base-Backbone interact. energy: -1.667 local terms energy: -671.688326 where: bonds (distance) C4'-P energy: -123.063 bonds (distance) P-C4' energy: -134.833 flat angles C4'-P-C4' energy: -149.289 flat angles P-C4'-P energy: -98.948 tors. eta vs tors. theta energy: -165.555 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -2003.476946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.476946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.809288 (E_RNA) where: Base-Base interactions energy: -1396.287 where: short stacking energy: -601.619 Base-Backbone interact. energy: -8.004 local terms energy: -602.517635 where: bonds (distance) C4'-P energy: -105.890 bonds (distance) P-C4' energy: -127.149 flat angles C4'-P-C4' energy: -135.933 flat angles P-C4'-P energy: -82.926 tors. eta vs tors. theta energy: -150.619 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: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -1985.415040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.415040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.051606 (E_RNA) where: Base-Base interactions energy: -1363.529 where: short stacking energy: -574.289 Base-Backbone interact. energy: 0.144 local terms energy: -624.667009 where: bonds (distance) C4'-P energy: -120.145 bonds (distance) P-C4' energy: -131.801 flat angles C4'-P-C4' energy: -137.012 flat angles P-C4'-P energy: -79.298 tors. eta vs tors. theta energy: -156.411 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: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -1866.317056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.317056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.761763 (E_RNA) where: Base-Base interactions energy: -1302.131 where: short stacking energy: -542.703 Base-Backbone interact. energy: 1.585 local terms energy: -570.215875 where: bonds (distance) C4'-P energy: -106.199 bonds (distance) P-C4' energy: -113.969 flat angles C4'-P-C4' energy: -139.531 flat angles P-C4'-P energy: -81.389 tors. eta vs tors. theta energy: -129.127 Dist. restrs. and SS energy: 4.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -2690.794672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2690.794672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.071982 (E_RNA) where: Base-Base interactions energy: -1874.310 where: short stacking energy: -773.918 Base-Backbone interact. energy: -1.891 local terms energy: -815.870518 where: bonds (distance) C4'-P energy: -157.077 bonds (distance) P-C4' energy: -146.201 flat angles C4'-P-C4' energy: -166.364 flat angles P-C4'-P energy: -112.517 tors. eta vs tors. theta energy: -233.711 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -2626.811023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.811023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.636276 (E_RNA) where: Base-Base interactions energy: -1802.071 where: short stacking energy: -761.695 Base-Backbone interact. energy: -2.424 local terms energy: -825.141016 where: bonds (distance) C4'-P energy: -134.323 bonds (distance) P-C4' energy: -150.854 flat angles C4'-P-C4' energy: -173.071 flat angles P-C4'-P energy: -131.907 tors. eta vs tors. theta energy: -234.985 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: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -2561.722999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2561.722999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2562.893492 (E_RNA) where: Base-Base interactions energy: -1804.610 where: short stacking energy: -743.258 Base-Backbone interact. energy: 2.406 local terms energy: -760.689232 where: bonds (distance) C4'-P energy: -140.244 bonds (distance) P-C4' energy: -148.317 flat angles C4'-P-C4' energy: -170.652 flat angles P-C4'-P energy: -85.021 tors. eta vs tors. theta energy: -216.455 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -2415.123162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2415.123162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.740414 (E_RNA) where: Base-Base interactions energy: -1681.758 where: short stacking energy: -707.268 Base-Backbone interact. energy: -0.276 local terms energy: -734.706645 where: bonds (distance) C4'-P energy: -115.237 bonds (distance) P-C4' energy: -144.204 flat angles C4'-P-C4' energy: -159.859 flat angles P-C4'-P energy: -103.415 tors. eta vs tors. theta energy: -211.992 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: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -2363.594363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2363.594363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2365.656907 (E_RNA) where: Base-Base interactions energy: -1653.216 where: short stacking energy: -691.710 Base-Backbone interact. energy: -2.545 local terms energy: -709.895204 where: bonds (distance) C4'-P energy: -140.194 bonds (distance) P-C4' energy: -120.858 flat angles C4'-P-C4' energy: -149.986 flat angles P-C4'-P energy: -110.925 tors. eta vs tors. theta energy: -187.932 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: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -2195.417907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.417907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2197.733318 (E_RNA) where: Base-Base interactions energy: -1522.800 where: short stacking energy: -638.591 Base-Backbone interact. energy: -2.850 local terms energy: -672.082577 where: bonds (distance) C4'-P energy: -106.415 bonds (distance) P-C4' energy: -139.100 flat angles C4'-P-C4' energy: -155.720 flat angles P-C4'-P energy: -104.050 tors. eta vs tors. theta energy: -166.797 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -2166.919097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2166.919097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.776337 (E_RNA) where: Base-Base interactions energy: -1506.272 where: short stacking energy: -625.516 Base-Backbone interact. energy: 2.410 local terms energy: -667.914331 where: bonds (distance) C4'-P energy: -110.604 bonds (distance) P-C4' energy: -123.342 flat angles C4'-P-C4' energy: -163.585 flat angles P-C4'-P energy: -99.496 tors. eta vs tors. theta energy: -170.886 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: 8, replica: 7 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -2000.558701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.558701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.658500 (E_RNA) where: Base-Base interactions energy: -1378.731 where: short stacking energy: -584.744 Base-Backbone interact. energy: -1.972 local terms energy: -623.955445 where: bonds (distance) C4'-P energy: -131.694 bonds (distance) P-C4' energy: -115.903 flat angles C4'-P-C4' energy: -157.035 flat angles P-C4'-P energy: -79.990 tors. eta vs tors. theta energy: -139.334 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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -1992.273276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.273276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.015864 (E_RNA) where: Base-Base interactions energy: -1381.412 where: short stacking energy: -593.344 Base-Backbone interact. energy: 6.995 local terms energy: -619.598974 where: bonds (distance) C4'-P energy: -112.468 bonds (distance) P-C4' energy: -126.538 flat angles C4'-P-C4' energy: -140.174 flat angles P-C4'-P energy: -82.504 tors. eta vs tors. theta energy: -157.916 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -1876.940685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.940685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.608372 (E_RNA) where: Base-Base interactions energy: -1329.268 where: short stacking energy: -531.337 Base-Backbone interact. energy: 0.812 local terms energy: -552.152021 where: bonds (distance) C4'-P energy: -103.575 bonds (distance) P-C4' energy: -107.759 flat angles C4'-P-C4' energy: -126.391 flat angles P-C4'-P energy: -87.907 tors. eta vs tors. theta energy: -126.520 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: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -2715.852328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2715.852328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2717.611579 (E_RNA) where: Base-Base interactions energy: -1866.953 where: short stacking energy: -779.602 Base-Backbone interact. energy: -4.086 local terms energy: -846.572175 where: bonds (distance) C4'-P energy: -155.034 bonds (distance) P-C4' energy: -155.959 flat angles C4'-P-C4' energy: -184.833 flat angles P-C4'-P energy: -133.749 tors. eta vs tors. theta energy: -216.998 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: 2, replica: 4 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -2627.709885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.709885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2629.090230 (E_RNA) where: Base-Base interactions energy: -1838.308 where: short stacking energy: -757.448 Base-Backbone interact. energy: -2.800 local terms energy: -787.982765 where: bonds (distance) C4'-P energy: -141.649 bonds (distance) P-C4' energy: -151.183 flat angles C4'-P-C4' energy: -165.125 flat angles P-C4'-P energy: -110.524 tors. eta vs tors. theta energy: -219.502 Dist. restrs. and SS energy: 1.380 (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: 469 Temperature: 1.000000 Total energy: -2489.792896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2489.792896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2490.747422 (E_RNA) where: Base-Base interactions energy: -1767.744 where: short stacking energy: -735.413 Base-Backbone interact. energy: -1.272 local terms energy: -721.731388 where: bonds (distance) C4'-P energy: -113.637 bonds (distance) P-C4' energy: -139.798 flat angles C4'-P-C4' energy: -166.528 flat angles P-C4'-P energy: -101.374 tors. eta vs tors. theta energy: -200.394 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -2403.514946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2403.514946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2405.532458 (E_RNA) where: Base-Base interactions energy: -1654.527 where: short stacking energy: -692.271 Base-Backbone interact. energy: 3.609 local terms energy: -754.614451 where: bonds (distance) C4'-P energy: -134.760 bonds (distance) P-C4' energy: -144.634 flat angles C4'-P-C4' energy: -159.661 flat angles P-C4'-P energy: -110.576 tors. eta vs tors. theta energy: -204.983 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: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -2323.331930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2323.331930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2325.668962 (E_RNA) where: Base-Base interactions energy: -1623.435 where: short stacking energy: -694.271 Base-Backbone interact. energy: 6.837 local terms energy: -709.071108 where: bonds (distance) C4'-P energy: -124.449 bonds (distance) P-C4' energy: -131.322 flat angles C4'-P-C4' energy: -158.689 flat angles P-C4'-P energy: -95.268 tors. eta vs tors. theta energy: -199.344 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: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -2180.671780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2180.671780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2182.555675 (E_RNA) where: Base-Base interactions energy: -1534.293 where: short stacking energy: -620.383 Base-Backbone interact. energy: -1.941 local terms energy: -646.321081 where: bonds (distance) C4'-P energy: -130.223 bonds (distance) P-C4' energy: -129.228 flat angles C4'-P-C4' energy: -137.210 flat angles P-C4'-P energy: -87.669 tors. eta vs tors. theta energy: -161.991 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: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -2163.607987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2163.607987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2166.226596 (E_RNA) where: Base-Base interactions energy: -1507.738 where: short stacking energy: -638.694 Base-Backbone interact. energy: 1.830 local terms energy: -660.318696 where: bonds (distance) C4'-P energy: -116.442 bonds (distance) P-C4' energy: -123.637 flat angles C4'-P-C4' energy: -157.310 flat angles P-C4'-P energy: -92.592 tors. eta vs tors. theta energy: -170.338 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -2048.561094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.561094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.596701 (E_RNA) where: Base-Base interactions energy: -1409.163 where: short stacking energy: -584.402 Base-Backbone interact. energy: -1.046 local terms energy: -642.387782 where: bonds (distance) C4'-P energy: -124.594 bonds (distance) P-C4' energy: -121.947 flat angles C4'-P-C4' energy: -143.054 flat angles P-C4'-P energy: -89.556 tors. eta vs tors. theta energy: -163.236 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -1982.019514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.019514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.123893 (E_RNA) where: Base-Base interactions energy: -1407.605 where: short stacking energy: -570.536 Base-Backbone interact. energy: 1.337 local terms energy: -579.856026 where: bonds (distance) C4'-P energy: -127.697 bonds (distance) P-C4' energy: -121.913 flat angles C4'-P-C4' energy: -117.173 flat angles P-C4'-P energy: -64.783 tors. eta vs tors. theta energy: -148.290 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: 10, replica: 3 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -1942.615079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.615079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.118699 (E_RNA) where: Base-Base interactions energy: -1356.386 where: short stacking energy: -544.534 Base-Backbone interact. energy: -0.746 local terms energy: -587.987211 where: bonds (distance) C4'-P energy: -96.362 bonds (distance) P-C4' energy: -126.003 flat angles C4'-P-C4' energy: -141.384 flat angles P-C4'-P energy: -93.422 tors. eta vs tors. theta energy: -130.817 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -2684.320534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.320534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.040864 (E_RNA) where: Base-Base interactions energy: -1848.815 where: short stacking energy: -792.529 Base-Backbone interact. energy: -6.470 local terms energy: -830.755291 where: bonds (distance) C4'-P energy: -152.080 bonds (distance) P-C4' energy: -158.149 flat angles C4'-P-C4' energy: -175.812 flat angles P-C4'-P energy: -115.060 tors. eta vs tors. theta energy: -229.654 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -2626.530710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2626.530710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2628.514409 (E_RNA) where: Base-Base interactions energy: -1811.962 where: short stacking energy: -779.679 Base-Backbone interact. energy: -2.625 local terms energy: -813.927197 where: bonds (distance) C4'-P energy: -151.120 bonds (distance) P-C4' energy: -145.030 flat angles C4'-P-C4' energy: -181.973 flat angles P-C4'-P energy: -111.236 tors. eta vs tors. theta energy: -224.569 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -2533.714997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2533.714997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2537.106960 (E_RNA) where: Base-Base interactions energy: -1781.276 where: short stacking energy: -749.047 Base-Backbone interact. energy: -3.526 local terms energy: -752.304319 where: bonds (distance) C4'-P energy: -135.094 bonds (distance) P-C4' energy: -147.222 flat angles C4'-P-C4' energy: -150.236 flat angles P-C4'-P energy: -103.277 tors. eta vs tors. theta energy: -216.475 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: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -2408.889883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2408.889883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2410.673035 (E_RNA) where: Base-Base interactions energy: -1676.039 where: short stacking energy: -727.336 Base-Backbone interact. energy: -3.901 local terms energy: -730.732509 where: bonds (distance) C4'-P energy: -111.178 bonds (distance) P-C4' energy: -141.690 flat angles C4'-P-C4' energy: -167.899 flat angles P-C4'-P energy: -102.205 tors. eta vs tors. theta energy: -207.761 Dist. restrs. and SS energy: 1.783 (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: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -2331.913847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2331.913847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2334.139483 (E_RNA) where: Base-Base interactions energy: -1613.108 where: short stacking energy: -678.185 Base-Backbone interact. energy: -5.321 local terms energy: -715.710178 where: bonds (distance) C4'-P energy: -133.081 bonds (distance) P-C4' energy: -141.180 flat angles C4'-P-C4' energy: -153.630 flat angles P-C4'-P energy: -85.617 tors. eta vs tors. theta energy: -202.202 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: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -2179.635516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2179.635516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2181.906660 (E_RNA) where: Base-Base interactions energy: -1522.319 where: short stacking energy: -632.730 Base-Backbone interact. energy: -1.890 local terms energy: -657.698322 where: bonds (distance) C4'-P energy: -118.645 bonds (distance) P-C4' energy: -141.832 flat angles C4'-P-C4' energy: -137.489 flat angles P-C4'-P energy: -87.504 tors. eta vs tors. theta energy: -172.228 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: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -2136.908944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.908944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.797023 (E_RNA) where: Base-Base interactions energy: -1482.375 where: short stacking energy: -612.887 Base-Backbone interact. energy: -2.855 local terms energy: -653.566609 where: bonds (distance) C4'-P energy: -125.637 bonds (distance) P-C4' energy: -119.381 flat angles C4'-P-C4' energy: -149.290 flat angles P-C4'-P energy: -85.953 tors. eta vs tors. theta energy: -173.305 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: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -2014.247233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.247233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.704627 (E_RNA) where: Base-Base interactions energy: -1389.608 where: short stacking energy: -551.313 Base-Backbone interact. energy: 5.069 local terms energy: -633.165106 where: bonds (distance) C4'-P energy: -126.055 bonds (distance) P-C4' energy: -132.962 flat angles C4'-P-C4' energy: -151.802 flat angles P-C4'-P energy: -79.087 tors. eta vs tors. theta energy: -143.259 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -1955.062368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.062368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.680653 (E_RNA) where: Base-Base interactions energy: -1366.759 where: short stacking energy: -545.367 Base-Backbone interact. energy: -2.715 local terms energy: -588.207117 where: bonds (distance) C4'-P energy: -111.184 bonds (distance) P-C4' energy: -129.378 flat angles C4'-P-C4' energy: -132.825 flat angles P-C4'-P energy: -76.941 tors. eta vs tors. theta energy: -137.878 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -1897.024381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.024381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.074962 (E_RNA) where: Base-Base interactions energy: -1324.772 where: short stacking energy: -551.380 Base-Backbone interact. energy: -1.790 local terms energy: -575.513036 where: bonds (distance) C4'-P energy: -105.840 bonds (distance) P-C4' energy: -96.168 flat angles C4'-P-C4' energy: -142.877 flat angles P-C4'-P energy: -76.478 tors. eta vs tors. theta energy: -154.149 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -2733.328902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2733.328902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2735.217746 (E_RNA) where: Base-Base interactions energy: -1899.827 where: short stacking energy: -781.354 Base-Backbone interact. energy: -3.200 local terms energy: -832.191326 where: bonds (distance) C4'-P energy: -145.283 bonds (distance) P-C4' energy: -142.046 flat angles C4'-P-C4' energy: -179.666 flat angles P-C4'-P energy: -128.556 tors. eta vs tors. theta energy: -236.639 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: 2, replica: 4 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -2652.148771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2652.148771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.922086 (E_RNA) where: Base-Base interactions energy: -1848.414 where: short stacking energy: -768.346 Base-Backbone interact. energy: -5.746 local terms energy: -799.762592 where: bonds (distance) C4'-P energy: -140.133 bonds (distance) P-C4' energy: -147.518 flat angles C4'-P-C4' energy: -175.526 flat angles P-C4'-P energy: -111.762 tors. eta vs tors. theta energy: -224.823 Dist. restrs. and SS energy: 1.773 (S_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: 471 Temperature: 1.000000 Total energy: -2520.695229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2520.695229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2522.958412 (E_RNA) where: Base-Base interactions energy: -1753.592 where: short stacking energy: -736.522 Base-Backbone interact. energy: -4.438 local terms energy: -764.928212 where: bonds (distance) C4'-P energy: -147.645 bonds (distance) P-C4' energy: -144.179 flat angles C4'-P-C4' energy: -166.695 flat angles P-C4'-P energy: -101.132 tors. eta vs tors. theta energy: -205.278 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: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -2458.393372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2458.393372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2461.455244 (E_RNA) where: Base-Base interactions energy: -1723.169 where: short stacking energy: -737.367 Base-Backbone interact. energy: -1.842 local terms energy: -736.444207 where: bonds (distance) C4'-P energy: -133.337 bonds (distance) P-C4' energy: -126.058 flat angles C4'-P-C4' energy: -162.200 flat angles P-C4'-P energy: -91.759 tors. eta vs tors. theta energy: -223.091 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: 10 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -2310.187472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2310.187472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2313.735886 (E_RNA) where: Base-Base interactions energy: -1610.765 where: short stacking energy: -657.345 Base-Backbone interact. energy: -4.025 local terms energy: -698.945625 where: bonds (distance) C4'-P energy: -121.388 bonds (distance) P-C4' energy: -131.924 flat angles C4'-P-C4' energy: -149.454 flat angles P-C4'-P energy: -110.784 tors. eta vs tors. theta energy: -185.396 Dist. restrs. and SS energy: 3.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -2217.885819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2217.885819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2220.397303 (E_RNA) where: Base-Base interactions energy: -1515.434 where: short stacking energy: -643.503 Base-Backbone interact. energy: -2.906 local terms energy: -702.058073 where: bonds (distance) C4'-P energy: -120.188 bonds (distance) P-C4' energy: -134.378 flat angles C4'-P-C4' energy: -164.749 flat angles P-C4'-P energy: -96.947 tors. eta vs tors. theta energy: -185.796 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: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -2145.842302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.842302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.924664 (E_RNA) where: Base-Base interactions energy: -1513.297 where: short stacking energy: -614.577 Base-Backbone interact. energy: 1.087 local terms energy: -636.713871 where: bonds (distance) C4'-P energy: -117.917 bonds (distance) P-C4' energy: -105.601 flat angles C4'-P-C4' energy: -151.681 flat angles P-C4'-P energy: -101.823 tors. eta vs tors. theta energy: -159.693 Dist. restrs. and SS energy: 3.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -2038.407615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.407615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.024405 (E_RNA) where: Base-Base interactions energy: -1383.704 where: short stacking energy: -596.822 Base-Backbone interact. energy: 0.861 local terms energy: -659.181782 where: bonds (distance) C4'-P energy: -120.367 bonds (distance) P-C4' energy: -133.640 flat angles C4'-P-C4' energy: -148.444 flat angles P-C4'-P energy: -84.025 tors. eta vs tors. theta energy: -172.706 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: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -1971.919735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.919735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.789436 (E_RNA) where: Base-Base interactions energy: -1363.495 where: short stacking energy: -561.800 Base-Backbone interact. energy: -2.821 local terms energy: -609.474235 where: bonds (distance) C4'-P energy: -116.461 bonds (distance) P-C4' energy: -124.809 flat angles C4'-P-C4' energy: -146.696 flat angles P-C4'-P energy: -80.940 tors. eta vs tors. theta energy: -140.568 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: 10, replica: 3 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -1889.319306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.319306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.528712 (E_RNA) where: Base-Base interactions energy: -1337.858 where: short stacking energy: -538.160 Base-Backbone interact. energy: -2.581 local terms energy: -551.089788 where: bonds (distance) C4'-P energy: -109.018 bonds (distance) P-C4' energy: -98.907 flat angles C4'-P-C4' energy: -124.020 flat angles P-C4'-P energy: -70.774 tors. eta vs tors. theta energy: -148.371 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -2722.303216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.303216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2723.595673 (E_RNA) where: Base-Base interactions energy: -1878.086 where: short stacking energy: -802.741 Base-Backbone interact. energy: -4.876 local terms energy: -840.633684 where: bonds (distance) C4'-P energy: -144.928 bonds (distance) P-C4' energy: -147.150 flat angles C4'-P-C4' energy: -177.850 flat angles P-C4'-P energy: -127.817 tors. eta vs tors. theta energy: -242.888 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -2616.491639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.491639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2617.941830 (E_RNA) where: Base-Base interactions energy: -1821.597 where: short stacking energy: -741.008 Base-Backbone interact. energy: 0.739 local terms energy: -797.083261 where: bonds (distance) C4'-P energy: -154.501 bonds (distance) P-C4' energy: -146.571 flat angles C4'-P-C4' energy: -177.619 flat angles P-C4'-P energy: -112.020 tors. eta vs tors. theta energy: -206.373 Dist. restrs. and SS energy: 1.450 (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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -2522.888915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2522.888915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2523.908532 (E_RNA) where: Base-Base interactions energy: -1759.906 where: short stacking energy: -723.640 Base-Backbone interact. energy: -3.745 local terms energy: -760.257412 where: bonds (distance) C4'-P energy: -145.760 bonds (distance) P-C4' energy: -139.891 flat angles C4'-P-C4' energy: -161.052 flat angles P-C4'-P energy: -101.573 tors. eta vs tors. theta energy: -211.982 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: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -2422.376688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2422.376688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2426.422132 (E_RNA) where: Base-Base interactions energy: -1653.289 where: short stacking energy: -699.067 Base-Backbone interact. energy: -0.647 local terms energy: -772.486392 where: bonds (distance) C4'-P energy: -140.337 bonds (distance) P-C4' energy: -151.254 flat angles C4'-P-C4' energy: -159.628 flat angles P-C4'-P energy: -115.678 tors. eta vs tors. theta energy: -205.589 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: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -2308.089035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.089035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2310.244874 (E_RNA) where: Base-Base interactions energy: -1608.517 where: short stacking energy: -691.453 Base-Backbone interact. energy: 0.877 local terms energy: -702.604561 where: bonds (distance) C4'-P energy: -132.444 bonds (distance) P-C4' energy: -123.408 flat angles C4'-P-C4' energy: -162.409 flat angles P-C4'-P energy: -93.325 tors. eta vs tors. theta energy: -191.018 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -2228.499361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.499361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2229.823491 (E_RNA) where: Base-Base interactions energy: -1570.270 where: short stacking energy: -661.475 Base-Backbone interact. energy: 1.555 local terms energy: -661.109050 where: bonds (distance) C4'-P energy: -120.743 bonds (distance) P-C4' energy: -114.378 flat angles C4'-P-C4' energy: -144.287 flat angles P-C4'-P energy: -98.016 tors. eta vs tors. theta energy: -183.685 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -2137.075382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2137.075382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.958396 (E_RNA) where: Base-Base interactions energy: -1478.592 where: short stacking energy: -619.981 Base-Backbone interact. energy: -1.835 local terms energy: -659.530911 where: bonds (distance) C4'-P energy: -122.528 bonds (distance) P-C4' energy: -106.705 flat angles C4'-P-C4' energy: -154.705 flat angles P-C4'-P energy: -101.882 tors. eta vs tors. theta energy: -173.711 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: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -2033.392345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.392345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.165621 (E_RNA) where: Base-Base interactions energy: -1398.774 where: short stacking energy: -562.866 Base-Backbone interact. energy: -1.600 local terms energy: -635.791133 where: bonds (distance) C4'-P energy: -127.707 bonds (distance) P-C4' energy: -132.846 flat angles C4'-P-C4' energy: -134.113 flat angles P-C4'-P energy: -91.610 tors. eta vs tors. theta energy: -149.516 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: 9, replica: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -1982.059075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.059075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.813868 (E_RNA) where: Base-Base interactions energy: -1362.442 where: short stacking energy: -558.317 Base-Backbone interact. energy: -3.546 local terms energy: -619.826398 where: bonds (distance) C4'-P energy: -116.073 bonds (distance) P-C4' energy: -116.903 flat angles C4'-P-C4' energy: -140.513 flat angles P-C4'-P energy: -91.202 tors. eta vs tors. theta energy: -155.136 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: 3 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -1896.267007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.267007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.673422 (E_RNA) where: Base-Base interactions energy: -1328.249 where: short stacking energy: -522.319 Base-Backbone interact. energy: 1.141 local terms energy: -572.565934 where: bonds (distance) C4'-P energy: -117.789 bonds (distance) P-C4' energy: -106.698 flat angles C4'-P-C4' energy: -105.809 flat angles P-C4'-P energy: -87.878 tors. eta vs tors. theta energy: -154.391 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: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -2730.677922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.677922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.377739 (E_RNA) where: Base-Base interactions energy: -1876.981 where: short stacking energy: -797.512 Base-Backbone interact. energy: -3.458 local terms energy: -851.938292 where: bonds (distance) C4'-P energy: -155.695 bonds (distance) P-C4' energy: -159.872 flat angles C4'-P-C4' energy: -175.528 flat angles P-C4'-P energy: -129.356 tors. eta vs tors. theta energy: -231.487 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: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -2636.459891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.459891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2638.124444 (E_RNA) where: Base-Base interactions energy: -1852.752 where: short stacking energy: -765.301 Base-Backbone interact. energy: 0.272 local terms energy: -785.644410 where: bonds (distance) C4'-P energy: -142.434 bonds (distance) P-C4' energy: -141.016 flat angles C4'-P-C4' energy: -174.153 flat angles P-C4'-P energy: -101.814 tors. eta vs tors. theta energy: -226.228 Dist. restrs. and SS energy: 1.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -2573.352025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2573.352025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2574.774681 (E_RNA) where: Base-Base interactions energy: -1788.975 where: short stacking energy: -741.146 Base-Backbone interact. energy: 0.986 local terms energy: -786.785683 where: bonds (distance) C4'-P energy: -142.136 bonds (distance) P-C4' energy: -149.938 flat angles C4'-P-C4' energy: -166.658 flat angles P-C4'-P energy: -108.685 tors. eta vs tors. theta energy: -219.369 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -2442.793562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2442.793562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2445.839244 (E_RNA) where: Base-Base interactions energy: -1681.810 where: short stacking energy: -693.402 Base-Backbone interact. energy: -6.667 local terms energy: -757.362082 where: bonds (distance) C4'-P energy: -143.032 bonds (distance) P-C4' energy: -134.755 flat angles C4'-P-C4' energy: -168.024 flat angles P-C4'-P energy: -99.773 tors. eta vs tors. theta energy: -211.777 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -2339.001642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2339.001642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2341.267135 (E_RNA) where: Base-Base interactions energy: -1607.674 where: short stacking energy: -690.649 Base-Backbone interact. energy: 1.073 local terms energy: -734.666504 where: bonds (distance) C4'-P energy: -122.989 bonds (distance) P-C4' energy: -143.959 flat angles C4'-P-C4' energy: -165.767 flat angles P-C4'-P energy: -94.470 tors. eta vs tors. theta energy: -207.482 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -2267.871476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2267.871476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2270.426023 (E_RNA) where: Base-Base interactions energy: -1563.176 where: short stacking energy: -654.833 Base-Backbone interact. energy: 3.388 local terms energy: -710.637483 where: bonds (distance) C4'-P energy: -139.135 bonds (distance) P-C4' energy: -148.228 flat angles C4'-P-C4' energy: -153.413 flat angles P-C4'-P energy: -85.576 tors. eta vs tors. theta energy: -184.285 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -2162.035814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2162.035814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2164.153273 (E_RNA) where: Base-Base interactions energy: -1501.153 where: short stacking energy: -623.218 Base-Backbone interact. energy: -1.394 local terms energy: -661.605687 where: bonds (distance) C4'-P energy: -119.783 bonds (distance) P-C4' energy: -144.887 flat angles C4'-P-C4' energy: -119.703 flat angles P-C4'-P energy: -97.360 tors. eta vs tors. theta energy: -179.872 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: 473 Temperature: 1.250000 Total energy: -2024.959221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.959221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.534106 (E_RNA) where: Base-Base interactions energy: -1418.593 where: short stacking energy: -595.641 Base-Backbone interact. energy: -1.095 local terms energy: -607.845853 where: bonds (distance) C4'-P energy: -96.737 bonds (distance) P-C4' energy: -126.379 flat angles C4'-P-C4' energy: -144.120 flat angles P-C4'-P energy: -85.765 tors. eta vs tors. theta energy: -154.845 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -2003.066645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.066645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.787324 (E_RNA) where: Base-Base interactions energy: -1418.044 where: short stacking energy: -587.596 Base-Backbone interact. energy: 1.935 local terms energy: -590.678456 where: bonds (distance) C4'-P energy: -112.951 bonds (distance) P-C4' energy: -106.613 flat angles C4'-P-C4' energy: -115.703 flat angles P-C4'-P energy: -88.416 tors. eta vs tors. theta energy: -166.997 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: 10, replica: 3 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -1847.422729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.422729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.340988 (E_RNA) where: Base-Base interactions energy: -1289.404 where: short stacking energy: -510.399 Base-Backbone interact. energy: 1.002 local terms energy: -563.938833 where: bonds (distance) C4'-P energy: -94.760 bonds (distance) P-C4' energy: -126.584 flat angles C4'-P-C4' energy: -139.967 flat angles P-C4'-P energy: -83.457 tors. eta vs tors. theta energy: -119.171 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -2720.089672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.089672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.660680 (E_RNA) where: Base-Base interactions energy: -1896.603 where: short stacking energy: -804.038 Base-Backbone interact. energy: 0.446 local terms energy: -825.504365 where: bonds (distance) C4'-P energy: -149.448 bonds (distance) P-C4' energy: -161.245 flat angles C4'-P-C4' energy: -177.944 flat angles P-C4'-P energy: -103.935 tors. eta vs tors. theta energy: -232.932 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: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -2658.605188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2658.605188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2660.844674 (E_RNA) where: Base-Base interactions energy: -1853.092 where: short stacking energy: -794.589 Base-Backbone interact. energy: -0.601 local terms energy: -807.152042 where: bonds (distance) C4'-P energy: -136.739 bonds (distance) P-C4' energy: -158.289 flat angles C4'-P-C4' energy: -165.366 flat angles P-C4'-P energy: -114.533 tors. eta vs tors. theta energy: -232.224 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: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -2553.345294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.345294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.031358 (E_RNA) where: Base-Base interactions energy: -1774.450 where: short stacking energy: -730.766 Base-Backbone interact. energy: -3.153 local terms energy: -777.428941 where: bonds (distance) C4'-P energy: -128.060 bonds (distance) P-C4' energy: -148.549 flat angles C4'-P-C4' energy: -170.325 flat angles P-C4'-P energy: -113.669 tors. eta vs tors. theta energy: -216.825 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: 474 Temperature: 1.050000 Total energy: -2461.423483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2461.423483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2462.797714 (E_RNA) where: Base-Base interactions energy: -1726.520 where: short stacking energy: -735.869 Base-Backbone interact. energy: -1.881 local terms energy: -734.396443 where: bonds (distance) C4'-P energy: -136.159 bonds (distance) P-C4' energy: -140.193 flat angles C4'-P-C4' energy: -158.619 flat angles P-C4'-P energy: -94.576 tors. eta vs tors. theta energy: -204.850 Dist. restrs. and SS energy: 1.374 (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: 474 Temperature: 1.100000 Total energy: -2308.944845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2308.944845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2311.611945 (E_RNA) where: Base-Base interactions energy: -1562.507 where: short stacking energy: -669.830 Base-Backbone interact. energy: -4.515 local terms energy: -744.590180 where: bonds (distance) C4'-P energy: -149.257 bonds (distance) P-C4' energy: -151.804 flat angles C4'-P-C4' energy: -156.320 flat angles P-C4'-P energy: -94.913 tors. eta vs tors. theta energy: -192.296 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: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -2189.481447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2189.481447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.557105 (E_RNA) where: Base-Base interactions energy: -1491.422 where: short stacking energy: -619.283 Base-Backbone interact. energy: -0.529 local terms energy: -699.606704 where: bonds (distance) C4'-P energy: -141.982 bonds (distance) P-C4' energy: -138.834 flat angles C4'-P-C4' energy: -146.356 flat angles P-C4'-P energy: -95.750 tors. eta vs tors. theta energy: -176.685 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: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -2186.664347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2186.664347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2191.394280 (E_RNA) where: Base-Base interactions energy: -1520.360 where: short stacking energy: -659.742 Base-Backbone interact. energy: -0.908 local terms energy: -670.126456 where: bonds (distance) C4'-P energy: -123.902 bonds (distance) P-C4' energy: -117.435 flat angles C4'-P-C4' energy: -150.362 flat angles P-C4'-P energy: -91.576 tors. eta vs tors. theta energy: -186.851 Dist. restrs. and SS energy: 4.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -2019.188385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.188385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.961247 (E_RNA) where: Base-Base interactions energy: -1423.349 where: short stacking energy: -613.027 Base-Backbone interact. energy: 2.248 local terms energy: -600.860107 where: bonds (distance) C4'-P energy: -97.913 bonds (distance) P-C4' energy: -116.882 flat angles C4'-P-C4' energy: -147.375 flat angles P-C4'-P energy: -90.280 tors. eta vs tors. theta energy: -148.408 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: 9, replica: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -1959.399900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.399900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.112817 (E_RNA) where: Base-Base interactions energy: -1337.736 where: short stacking energy: -562.473 Base-Backbone interact. energy: -3.549 local terms energy: -624.828021 where: bonds (distance) C4'-P energy: -118.559 bonds (distance) P-C4' energy: -123.978 flat angles C4'-P-C4' energy: -149.322 flat angles P-C4'-P energy: -84.125 tors. eta vs tors. theta energy: -148.844 Dist. restrs. and SS energy: 6.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -1874.431783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.431783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.309601 (E_RNA) where: Base-Base interactions energy: -1342.478 where: short stacking energy: -541.398 Base-Backbone interact. energy: 10.755 local terms energy: -545.585859 where: bonds (distance) C4'-P energy: -115.886 bonds (distance) P-C4' energy: -121.372 flat angles C4'-P-C4' energy: -117.188 flat angles P-C4'-P energy: -65.918 tors. eta vs tors. theta energy: -125.222 Dist. restrs. and SS energy: 2.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -2730.491870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2730.491870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2732.473726 (E_RNA) where: Base-Base interactions energy: -1911.158 where: short stacking energy: -783.141 Base-Backbone interact. energy: -2.455 local terms energy: -818.860809 where: bonds (distance) C4'-P energy: -146.485 bonds (distance) P-C4' energy: -146.495 flat angles C4'-P-C4' energy: -176.211 flat angles P-C4'-P energy: -113.523 tors. eta vs tors. theta energy: -236.146 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -2648.026319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2648.026319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2651.002634 (E_RNA) where: Base-Base interactions energy: -1837.640 where: short stacking energy: -768.538 Base-Backbone interact. energy: -6.829 local terms energy: -806.533518 where: bonds (distance) C4'-P energy: -152.606 bonds (distance) P-C4' energy: -144.382 flat angles C4'-P-C4' energy: -167.604 flat angles P-C4'-P energy: -120.654 tors. eta vs tors. theta energy: -221.288 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: 3, replica: 6 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -2545.276525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2545.276525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2547.735672 (E_RNA) where: Base-Base interactions energy: -1775.741 where: short stacking energy: -739.610 Base-Backbone interact. energy: -3.977 local terms energy: -768.017886 where: bonds (distance) C4'-P energy: -150.388 bonds (distance) P-C4' energy: -138.008 flat angles C4'-P-C4' energy: -156.905 flat angles P-C4'-P energy: -104.585 tors. eta vs tors. theta energy: -218.132 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -2470.204311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2470.204311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2473.756355 (E_RNA) where: Base-Base interactions energy: -1708.050 where: short stacking energy: -722.147 Base-Backbone interact. energy: -3.446 local terms energy: -762.261140 where: bonds (distance) C4'-P energy: -147.819 bonds (distance) P-C4' energy: -139.674 flat angles C4'-P-C4' energy: -164.284 flat angles P-C4'-P energy: -95.293 tors. eta vs tors. theta energy: -215.191 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: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -2277.338527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2277.338527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2280.039583 (E_RNA) where: Base-Base interactions energy: -1585.224 where: short stacking energy: -683.119 Base-Backbone interact. energy: 0.994 local terms energy: -695.810030 where: bonds (distance) C4'-P energy: -130.730 bonds (distance) P-C4' energy: -121.406 flat angles C4'-P-C4' energy: -140.235 flat angles P-C4'-P energy: -109.517 tors. eta vs tors. theta energy: -193.922 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -2219.272100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2219.272100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2222.276980 (E_RNA) where: Base-Base interactions energy: -1546.455 where: short stacking energy: -645.869 Base-Backbone interact. energy: -1.272 local terms energy: -674.549076 where: bonds (distance) C4'-P energy: -126.227 bonds (distance) P-C4' energy: -134.799 flat angles C4'-P-C4' energy: -141.756 flat angles P-C4'-P energy: -91.171 tors. eta vs tors. theta energy: -180.597 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -2112.597977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.597977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.223943 (E_RNA) where: Base-Base interactions energy: -1478.548 where: short stacking energy: -588.296 Base-Backbone interact. energy: 4.940 local terms energy: -642.615521 where: bonds (distance) C4'-P energy: -113.818 bonds (distance) P-C4' energy: -130.998 flat angles C4'-P-C4' energy: -139.090 flat angles P-C4'-P energy: -96.608 tors. eta vs tors. theta energy: -162.102 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: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -1986.969903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.969903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.721405 (E_RNA) where: Base-Base interactions energy: -1405.792 where: short stacking energy: -572.857 Base-Backbone interact. energy: -3.066 local terms energy: -582.863765 where: bonds (distance) C4'-P energy: -109.522 bonds (distance) P-C4' energy: -108.515 flat angles C4'-P-C4' energy: -130.580 flat angles P-C4'-P energy: -68.420 tors. eta vs tors. theta energy: -165.827 Dist. restrs. and SS energy: 4.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -1977.415557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.415557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.185079 (E_RNA) where: Base-Base interactions energy: -1398.818 where: short stacking energy: -573.687 Base-Backbone interact. energy: 4.722 local terms energy: -590.089046 where: bonds (distance) C4'-P energy: -101.828 bonds (distance) P-C4' energy: -128.394 flat angles C4'-P-C4' energy: -137.055 flat angles P-C4'-P energy: -64.872 tors. eta vs tors. theta energy: -157.940 Dist. restrs. and SS energy: 6.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -1831.132405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.132405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.679123 (E_RNA) where: Base-Base interactions energy: -1284.351 where: short stacking energy: -504.055 Base-Backbone interact. energy: 3.251 local terms energy: -552.579263 where: bonds (distance) C4'-P energy: -119.029 bonds (distance) P-C4' energy: -113.751 flat angles C4'-P-C4' energy: -115.216 flat angles P-C4'-P energy: -84.649 tors. eta vs tors. theta energy: -119.934 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: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -2686.495634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2686.495634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2689.982658 (E_RNA) where: Base-Base interactions energy: -1873.676 where: short stacking energy: -798.333 Base-Backbone interact. energy: -3.298 local terms energy: -813.008476 where: bonds (distance) C4'-P energy: -146.002 bonds (distance) P-C4' energy: -149.524 flat angles C4'-P-C4' energy: -165.456 flat angles P-C4'-P energy: -120.594 tors. eta vs tors. theta energy: -231.432 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: 476 Temperature: 0.950000 Total energy: -2624.381458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.381458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2627.254740 (E_RNA) where: Base-Base interactions energy: -1811.036 where: short stacking energy: -769.561 Base-Backbone interact. energy: -6.266 local terms energy: -809.952415 where: bonds (distance) C4'-P energy: -142.076 bonds (distance) P-C4' energy: -156.856 flat angles C4'-P-C4' energy: -170.255 flat angles P-C4'-P energy: -108.002 tors. eta vs tors. theta energy: -232.764 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: 6 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -2537.063377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2537.063377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2538.502335 (E_RNA) where: Base-Base interactions energy: -1768.889 where: short stacking energy: -735.944 Base-Backbone interact. energy: -5.997 local terms energy: -763.616269 where: bonds (distance) C4'-P energy: -142.159 bonds (distance) P-C4' energy: -134.013 flat angles C4'-P-C4' energy: -154.218 flat angles P-C4'-P energy: -113.910 tors. eta vs tors. theta energy: -219.316 Dist. restrs. and SS energy: 1.439 (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: 476 Temperature: 1.050000 Total energy: -2444.967978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.967978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2447.577237 (E_RNA) where: Base-Base interactions energy: -1672.767 where: short stacking energy: -713.480 Base-Backbone interact. energy: -2.833 local terms energy: -771.977200 where: bonds (distance) C4'-P energy: -142.877 bonds (distance) P-C4' energy: -139.283 flat angles C4'-P-C4' energy: -165.985 flat angles P-C4'-P energy: -111.921 tors. eta vs tors. theta energy: -211.912 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -2285.439596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2285.439596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.347854 (E_RNA) where: Base-Base interactions energy: -1594.365 where: short stacking energy: -659.584 Base-Backbone interact. energy: -1.291 local terms energy: -692.691898 where: bonds (distance) C4'-P energy: -124.842 bonds (distance) P-C4' energy: -129.948 flat angles C4'-P-C4' energy: -160.588 flat angles P-C4'-P energy: -93.807 tors. eta vs tors. theta energy: -183.506 Dist. restrs. and SS energy: 2.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -2195.990046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2195.990046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2199.068356 (E_RNA) where: Base-Base interactions energy: -1492.289 where: short stacking energy: -618.572 Base-Backbone interact. energy: -3.534 local terms energy: -703.244771 where: bonds (distance) C4'-P energy: -137.548 bonds (distance) P-C4' energy: -144.650 flat angles C4'-P-C4' energy: -142.543 flat angles P-C4'-P energy: -101.038 tors. eta vs tors. theta energy: -177.466 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: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -2140.870798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.870798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.303502 (E_RNA) where: Base-Base interactions energy: -1504.422 where: short stacking energy: -617.558 Base-Backbone interact. energy: 1.859 local terms energy: -640.740703 where: bonds (distance) C4'-P energy: -115.746 bonds (distance) P-C4' energy: -136.654 flat angles C4'-P-C4' energy: -143.772 flat angles P-C4'-P energy: -86.756 tors. eta vs tors. theta energy: -157.814 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: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -2058.311065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.311065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.838884 (E_RNA) where: Base-Base interactions energy: -1422.252 where: short stacking energy: -571.653 Base-Backbone interact. energy: -1.915 local terms energy: -636.671669 where: bonds (distance) C4'-P energy: -120.970 bonds (distance) P-C4' energy: -125.915 flat angles C4'-P-C4' energy: -129.462 flat angles P-C4'-P energy: -97.581 tors. eta vs tors. theta energy: -162.743 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -1937.955143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.955143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.502751 (E_RNA) where: Base-Base interactions energy: -1340.741 where: short stacking energy: -549.693 Base-Backbone interact. energy: -0.387 local terms energy: -603.375392 where: bonds (distance) C4'-P energy: -117.297 bonds (distance) P-C4' energy: -126.190 flat angles C4'-P-C4' energy: -141.150 flat angles P-C4'-P energy: -84.358 tors. eta vs tors. theta energy: -134.380 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: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -1813.219889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.219889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.991348 (E_RNA) where: Base-Base interactions energy: -1284.813 where: short stacking energy: -507.142 Base-Backbone interact. energy: -0.363 local terms energy: -531.815646 where: bonds (distance) C4'-P energy: -110.754 bonds (distance) P-C4' energy: -110.625 flat angles C4'-P-C4' energy: -123.873 flat angles P-C4'-P energy: -68.302 tors. eta vs tors. theta energy: -118.263 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: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -2700.458303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.458303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.670680 (E_RNA) where: Base-Base interactions energy: -1889.286 where: short stacking energy: -830.247 Base-Backbone interact. energy: -1.558 local terms energy: -810.826905 where: bonds (distance) C4'-P energy: -138.164 bonds (distance) P-C4' energy: -148.204 flat angles C4'-P-C4' energy: -175.641 flat angles P-C4'-P energy: -118.110 tors. eta vs tors. theta energy: -230.708 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: 2, replica: 4 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -2624.211634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2624.211634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2626.522791 (E_RNA) where: Base-Base interactions energy: -1808.067 where: short stacking energy: -787.577 Base-Backbone interact. energy: -5.030 local terms energy: -813.425737 where: bonds (distance) C4'-P energy: -144.521 bonds (distance) P-C4' energy: -155.960 flat angles C4'-P-C4' energy: -162.348 flat angles P-C4'-P energy: -114.436 tors. eta vs tors. theta energy: -236.161 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -2616.278648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2616.278648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2620.064559 (E_RNA) where: Base-Base interactions energy: -1840.888 where: short stacking energy: -754.805 Base-Backbone interact. energy: 0.320 local terms energy: -779.496449 where: bonds (distance) C4'-P energy: -140.072 bonds (distance) P-C4' energy: -121.930 flat angles C4'-P-C4' energy: -169.602 flat angles P-C4'-P energy: -116.192 tors. eta vs tors. theta energy: -231.701 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -2433.979201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2433.979201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2435.886427 (E_RNA) where: Base-Base interactions energy: -1681.822 where: short stacking energy: -715.724 Base-Backbone interact. energy: -3.652 local terms energy: -750.412219 where: bonds (distance) C4'-P energy: -138.286 bonds (distance) P-C4' energy: -128.851 flat angles C4'-P-C4' energy: -161.582 flat angles P-C4'-P energy: -105.368 tors. eta vs tors. theta energy: -216.325 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -2266.055142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2266.055142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2267.985281 (E_RNA) where: Base-Base interactions energy: -1551.455 where: short stacking energy: -667.813 Base-Backbone interact. energy: -0.470 local terms energy: -716.061013 where: bonds (distance) C4'-P energy: -113.739 bonds (distance) P-C4' energy: -144.010 flat angles C4'-P-C4' energy: -157.274 flat angles P-C4'-P energy: -106.510 tors. eta vs tors. theta energy: -194.529 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -2182.790584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2182.790584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2186.337477 (E_RNA) where: Base-Base interactions energy: -1496.997 where: short stacking energy: -618.281 Base-Backbone interact. energy: -2.723 local terms energy: -686.617297 where: bonds (distance) C4'-P energy: -125.387 bonds (distance) P-C4' energy: -129.608 flat angles C4'-P-C4' energy: -146.995 flat angles P-C4'-P energy: -109.948 tors. eta vs tors. theta energy: -174.681 Dist. restrs. and SS energy: 3.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -2148.098944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2148.098944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2151.028707 (E_RNA) where: Base-Base interactions energy: -1486.945 where: short stacking energy: -601.916 Base-Backbone interact. energy: 1.203 local terms energy: -665.286514 where: bonds (distance) C4'-P energy: -127.838 bonds (distance) P-C4' energy: -124.083 flat angles C4'-P-C4' energy: -128.922 flat angles P-C4'-P energy: -102.953 tors. eta vs tors. theta energy: -181.489 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: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -2031.807068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.807068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.563350 (E_RNA) where: Base-Base interactions energy: -1436.776 where: short stacking energy: -587.301 Base-Backbone interact. energy: -2.454 local terms energy: -594.333130 where: bonds (distance) C4'-P energy: -88.724 bonds (distance) P-C4' energy: -129.060 flat angles C4'-P-C4' energy: -141.699 flat angles P-C4'-P energy: -87.379 tors. eta vs tors. theta energy: -147.471 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -1951.285833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.285833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.696278 (E_RNA) where: Base-Base interactions energy: -1370.425 where: short stacking energy: -560.899 Base-Backbone interact. energy: -2.750 local terms energy: -581.521665 where: bonds (distance) C4'-P energy: -107.440 bonds (distance) P-C4' energy: -114.941 flat angles C4'-P-C4' energy: -133.488 flat angles P-C4'-P energy: -73.973 tors. eta vs tors. theta energy: -151.678 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -1836.739590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.739590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.606548 (E_RNA) where: Base-Base interactions energy: -1293.678 where: short stacking energy: -503.764 Base-Backbone interact. energy: 2.302 local terms energy: -549.230979 where: bonds (distance) C4'-P energy: -109.462 bonds (distance) P-C4' energy: -121.702 flat angles C4'-P-C4' energy: -132.354 flat angles P-C4'-P energy: -54.913 tors. eta vs tors. theta energy: -130.801 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -2701.087681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2701.087681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2702.353857 (E_RNA) where: Base-Base interactions energy: -1869.879 where: short stacking energy: -805.526 Base-Backbone interact. energy: -2.612 local terms energy: -829.862615 where: bonds (distance) C4'-P energy: -140.529 bonds (distance) P-C4' energy: -163.642 flat angles C4'-P-C4' energy: -181.051 flat angles P-C4'-P energy: -118.984 tors. eta vs tors. theta energy: -225.657 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -2586.189382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2586.189382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2588.850813 (E_RNA) where: Base-Base interactions energy: -1797.996 where: short stacking energy: -750.868 Base-Backbone interact. energy: -2.342 local terms energy: -788.512962 where: bonds (distance) C4'-P energy: -159.637 bonds (distance) P-C4' energy: -134.018 flat angles C4'-P-C4' energy: -164.748 flat angles P-C4'-P energy: -115.305 tors. eta vs tors. theta energy: -214.804 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -2557.685394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.685394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2560.090696 (E_RNA) where: Base-Base interactions energy: -1782.587 where: short stacking energy: -739.455 Base-Backbone interact. energy: -5.200 local terms energy: -772.303696 where: bonds (distance) C4'-P energy: -150.901 bonds (distance) P-C4' energy: -134.446 flat angles C4'-P-C4' energy: -158.737 flat angles P-C4'-P energy: -114.957 tors. eta vs tors. theta energy: -213.262 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: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -2418.958851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2418.958851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2421.226724 (E_RNA) where: Base-Base interactions energy: -1686.933 where: short stacking energy: -701.971 Base-Backbone interact. energy: -3.263 local terms energy: -731.031526 where: bonds (distance) C4'-P energy: -139.909 bonds (distance) P-C4' energy: -125.881 flat angles C4'-P-C4' energy: -166.246 flat angles P-C4'-P energy: -95.846 tors. eta vs tors. theta energy: -203.150 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -2281.021051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2281.021051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2283.248555 (E_RNA) where: Base-Base interactions energy: -1576.022 where: short stacking energy: -671.583 Base-Backbone interact. energy: -2.922 local terms energy: -704.305165 where: bonds (distance) C4'-P energy: -129.669 bonds (distance) P-C4' energy: -135.765 flat angles C4'-P-C4' energy: -147.293 flat angles P-C4'-P energy: -112.685 tors. eta vs tors. theta energy: -178.894 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: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -2206.133087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2206.133087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.387559 (E_RNA) where: Base-Base interactions energy: -1500.897 where: short stacking energy: -629.595 Base-Backbone interact. energy: -2.919 local terms energy: -705.571744 where: bonds (distance) C4'-P energy: -137.498 bonds (distance) P-C4' energy: -128.459 flat angles C4'-P-C4' energy: -160.631 flat angles P-C4'-P energy: -102.738 tors. eta vs tors. theta energy: -176.246 Dist. restrs. and SS energy: 3.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -2171.837279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2171.837279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2175.041325 (E_RNA) where: Base-Base interactions energy: -1495.952 where: short stacking energy: -630.405 Base-Backbone interact. energy: -3.207 local terms energy: -675.882757 where: bonds (distance) C4'-P energy: -130.942 bonds (distance) P-C4' energy: -131.796 flat angles C4'-P-C4' energy: -149.532 flat angles P-C4'-P energy: -101.557 tors. eta vs tors. theta energy: -162.056 Dist. restrs. and SS energy: 3.204 (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: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -2132.970468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.970468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.363652 (E_RNA) where: Base-Base interactions energy: -1452.011 where: short stacking energy: -592.080 Base-Backbone interact. energy: -4.083 local terms energy: -681.269185 where: bonds (distance) C4'-P energy: -115.811 bonds (distance) P-C4' energy: -147.087 flat angles C4'-P-C4' energy: -152.582 flat angles P-C4'-P energy: -88.419 tors. eta vs tors. theta energy: -177.370 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -1945.027573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.027573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.355961 (E_RNA) where: Base-Base interactions energy: -1341.399 where: short stacking energy: -549.967 Base-Backbone interact. energy: -2.439 local terms energy: -604.517447 where: bonds (distance) C4'-P energy: -129.493 bonds (distance) P-C4' energy: -119.861 flat angles C4'-P-C4' energy: -135.429 flat angles P-C4'-P energy: -82.307 tors. eta vs tors. theta energy: -137.427 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: 10, replica: 3 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -1857.461028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.461028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.780189 (E_RNA) where: Base-Base interactions energy: -1291.265 where: short stacking energy: -520.452 Base-Backbone interact. energy: 0.217 local terms energy: -574.731499 where: bonds (distance) C4'-P energy: -101.079 bonds (distance) P-C4' energy: -119.145 flat angles C4'-P-C4' energy: -124.709 flat angles P-C4'-P energy: -85.054 tors. eta vs tors. theta energy: -144.745 Dist. restrs. and SS energy: 8.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -2719.279710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2719.279710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2720.876775 (E_RNA) where: Base-Base interactions energy: -1900.346 where: short stacking energy: -801.309 Base-Backbone interact. energy: -3.091 local terms energy: -817.439735 where: bonds (distance) C4'-P energy: -149.308 bonds (distance) P-C4' energy: -152.852 flat angles C4'-P-C4' energy: -171.836 flat angles P-C4'-P energy: -111.218 tors. eta vs tors. theta energy: -232.226 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: 2, replica: 4 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -2605.576143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.576143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.912305 (E_RNA) where: Base-Base interactions energy: -1799.598 where: short stacking energy: -752.439 Base-Backbone interact. energy: -2.248 local terms energy: -806.066168 where: bonds (distance) C4'-P energy: -142.413 bonds (distance) P-C4' energy: -163.012 flat angles C4'-P-C4' energy: -159.823 flat angles P-C4'-P energy: -122.715 tors. eta vs tors. theta energy: -218.104 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: 3, replica: 6 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -2565.162547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2565.162547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2567.364458 (E_RNA) where: Base-Base interactions energy: -1786.978 where: short stacking energy: -757.100 Base-Backbone interact. energy: -4.119 local terms energy: -776.267408 where: bonds (distance) C4'-P energy: -131.574 bonds (distance) P-C4' energy: -136.021 flat angles C4'-P-C4' energy: -159.389 flat angles P-C4'-P energy: -121.271 tors. eta vs tors. theta energy: -228.013 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: 479 Temperature: 1.050000 Total energy: -2476.248146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2476.248146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2478.103792 (E_RNA) where: Base-Base interactions energy: -1715.795 where: short stacking energy: -713.769 Base-Backbone interact. energy: 1.155 local terms energy: -763.463638 where: bonds (distance) C4'-P energy: -142.586 bonds (distance) P-C4' energy: -135.661 flat angles C4'-P-C4' energy: -176.598 flat angles P-C4'-P energy: -102.761 tors. eta vs tors. theta energy: -205.858 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: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -2396.288525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2396.288525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2398.217032 (E_RNA) where: Base-Base interactions energy: -1659.156 where: short stacking energy: -711.598 Base-Backbone interact. energy: -0.513 local terms energy: -738.547685 where: bonds (distance) C4'-P energy: -140.942 bonds (distance) P-C4' energy: -133.595 flat angles C4'-P-C4' energy: -169.791 flat angles P-C4'-P energy: -82.459 tors. eta vs tors. theta energy: -211.761 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -2228.952085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2228.952085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2233.217903 (E_RNA) where: Base-Base interactions energy: -1558.614 where: short stacking energy: -656.076 Base-Backbone interact. energy: 0.751 local terms energy: -675.355330 where: bonds (distance) C4'-P energy: -122.191 bonds (distance) P-C4' energy: -128.873 flat angles C4'-P-C4' energy: -143.449 flat angles P-C4'-P energy: -86.294 tors. eta vs tors. theta energy: -194.549 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -2160.472352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2160.472352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2163.333858 (E_RNA) where: Base-Base interactions energy: -1518.626 where: short stacking energy: -617.335 Base-Backbone interact. energy: -1.288 local terms energy: -643.419726 where: bonds (distance) C4'-P energy: -135.483 bonds (distance) P-C4' energy: -107.177 flat angles C4'-P-C4' energy: -151.232 flat angles P-C4'-P energy: -82.403 tors. eta vs tors. theta energy: -167.125 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: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -2076.154153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.154153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.928949 (E_RNA) where: Base-Base interactions energy: -1433.666 where: short stacking energy: -569.748 Base-Backbone interact. energy: -1.257 local terms energy: -645.005425 where: bonds (distance) C4'-P energy: -113.027 bonds (distance) P-C4' energy: -154.862 flat angles C4'-P-C4' energy: -139.079 flat angles P-C4'-P energy: -82.186 tors. eta vs tors. theta energy: -155.851 Dist. restrs. and SS energy: 3.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -1951.524590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.524590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.909801 (E_RNA) where: Base-Base interactions energy: -1360.756 where: short stacking energy: -556.799 Base-Backbone interact. energy: 6.885 local terms energy: -602.038137 where: bonds (distance) C4'-P energy: -112.205 bonds (distance) P-C4' energy: -113.253 flat angles C4'-P-C4' energy: -135.488 flat angles P-C4'-P energy: -88.813 tors. eta vs tors. theta energy: -152.279 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: 10, replica: 3 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -1907.041806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.041806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.967600 (E_RNA) where: Base-Base interactions energy: -1316.074 where: short stacking energy: -521.858 Base-Backbone interact. energy: -1.004 local terms energy: -594.889058 where: bonds (distance) C4'-P energy: -119.395 bonds (distance) P-C4' energy: -140.150 flat angles C4'-P-C4' energy: -127.608 flat angles P-C4'-P energy: -80.423 tors. eta vs tors. theta energy: -127.313 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: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -2720.806329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2720.806329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2721.961606 (E_RNA) where: Base-Base interactions energy: -1882.771 where: short stacking energy: -792.008 Base-Backbone interact. energy: -6.424 local terms energy: -832.766965 where: bonds (distance) C4'-P energy: -153.885 bonds (distance) P-C4' energy: -151.490 flat angles C4'-P-C4' energy: -164.912 flat angles P-C4'-P energy: -126.222 tors. eta vs tors. theta energy: -236.258 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -2678.817540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2678.817540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2681.117342 (E_RNA) where: Base-Base interactions energy: -1875.804 where: short stacking energy: -793.055 Base-Backbone interact. energy: -3.316 local terms energy: -801.996492 where: bonds (distance) C4'-P energy: -149.066 bonds (distance) P-C4' energy: -142.839 flat angles C4'-P-C4' energy: -165.943 flat angles P-C4'-P energy: -116.815 tors. eta vs tors. theta energy: -227.334 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -2605.615418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2605.615418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2607.428180 (E_RNA) where: Base-Base interactions energy: -1804.451 where: short stacking energy: -780.240 Base-Backbone interact. energy: -2.017 local terms energy: -800.960376 where: bonds (distance) C4'-P energy: -144.409 bonds (distance) P-C4' energy: -147.292 flat angles C4'-P-C4' energy: -169.317 flat angles P-C4'-P energy: -110.405 tors. eta vs tors. theta energy: -229.537 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -2398.662875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2398.662875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2402.582429 (E_RNA) where: Base-Base interactions energy: -1655.524 where: short stacking energy: -694.333 Base-Backbone interact. energy: -0.334 local terms energy: -746.724010 where: bonds (distance) C4'-P energy: -143.354 bonds (distance) P-C4' energy: -141.556 flat angles C4'-P-C4' energy: -148.279 flat angles P-C4'-P energy: -112.377 tors. eta vs tors. theta energy: -201.158 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -2371.412197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.412197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2374.076884 (E_RNA) where: Base-Base interactions energy: -1659.892 where: short stacking energy: -685.303 Base-Backbone interact. energy: -1.712 local terms energy: -712.472724 where: bonds (distance) C4'-P energy: -133.071 bonds (distance) P-C4' energy: -139.363 flat angles C4'-P-C4' energy: -155.893 flat angles P-C4'-P energy: -93.243 tors. eta vs tors. theta energy: -190.903 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -2238.596810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.596810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.804779 (E_RNA) where: Base-Base interactions energy: -1550.712 where: short stacking energy: -660.581 Base-Backbone interact. energy: -2.484 local terms energy: -688.608672 where: bonds (distance) C4'-P energy: -131.002 bonds (distance) P-C4' energy: -133.063 flat angles C4'-P-C4' energy: -140.798 flat angles P-C4'-P energy: -97.336 tors. eta vs tors. theta energy: -186.409 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: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -2125.614896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.614896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.952239 (E_RNA) where: Base-Base interactions energy: -1491.802 where: short stacking energy: -611.504 Base-Backbone interact. energy: 0.216 local terms energy: -637.366244 where: bonds (distance) C4'-P energy: -109.187 bonds (distance) P-C4' energy: -123.660 flat angles C4'-P-C4' energy: -141.076 flat angles P-C4'-P energy: -96.123 tors. eta vs tors. theta energy: -167.320 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: 8, replica: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -2015.563075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.563075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.443111 (E_RNA) where: Base-Base interactions energy: -1409.161 where: short stacking energy: -550.968 Base-Backbone interact. energy: -3.479 local terms energy: -607.803335 where: bonds (distance) C4'-P energy: -120.291 bonds (distance) P-C4' energy: -117.404 flat angles C4'-P-C4' energy: -138.668 flat angles P-C4'-P energy: -73.832 tors. eta vs tors. theta energy: -157.608 Dist. restrs. and SS energy: 4.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -1975.912657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.912657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.468321 (E_RNA) where: Base-Base interactions energy: -1368.754 where: short stacking energy: -549.527 Base-Backbone interact. energy: -2.993 local terms energy: -608.721287 where: bonds (distance) C4'-P energy: -103.607 bonds (distance) P-C4' energy: -123.711 flat angles C4'-P-C4' energy: -134.910 flat angles P-C4'-P energy: -98.541 tors. eta vs tors. theta energy: -147.953 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -1923.168554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.168554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.026047 (E_RNA) where: Base-Base interactions energy: -1359.676 where: short stacking energy: -551.243 Base-Backbone interact. energy: 3.752 local terms energy: -571.102635 where: bonds (distance) C4'-P energy: -102.899 bonds (distance) P-C4' energy: -121.326 flat angles C4'-P-C4' energy: -121.546 flat angles P-C4'-P energy: -90.196 tors. eta vs tors. theta energy: -135.136 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: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -2691.281325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2691.281325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2692.315933 (E_RNA) where: Base-Base interactions energy: -1870.310 where: short stacking energy: -783.531 Base-Backbone interact. energy: -3.521 local terms energy: -818.484935 where: bonds (distance) C4'-P energy: -159.382 bonds (distance) P-C4' energy: -148.388 flat angles C4'-P-C4' energy: -161.996 flat angles P-C4'-P energy: -123.096 tors. eta vs tors. theta energy: -225.623 Dist. restrs. and SS energy: 1.035 (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: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -2627.648358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2627.648358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2630.188880 (E_RNA) where: Base-Base interactions energy: -1823.167 where: short stacking energy: -758.928 Base-Backbone interact. energy: 0.546 local terms energy: -807.568496 where: bonds (distance) C4'-P energy: -139.463 bonds (distance) P-C4' energy: -147.535 flat angles C4'-P-C4' energy: -173.559 flat angles P-C4'-P energy: -111.267 tors. eta vs tors. theta energy: -235.745 Dist. restrs. and SS energy: 2.541 (S_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: 481 Temperature: 1.000000 Total energy: -2557.545536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2557.545536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.814695 (E_RNA) where: Base-Base interactions energy: -1802.531 where: short stacking energy: -744.537 Base-Backbone interact. energy: -1.980 local terms energy: -755.304178 where: bonds (distance) C4'-P energy: -137.768 bonds (distance) P-C4' energy: -141.687 flat angles C4'-P-C4' energy: -157.537 flat angles P-C4'-P energy: -102.054 tors. eta vs tors. theta energy: -216.259 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: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -2376.076826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2376.076826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2378.247082 (E_RNA) where: Base-Base interactions energy: -1638.326 where: short stacking energy: -695.517 Base-Backbone interact. energy: -6.494 local terms energy: -733.426378 where: bonds (distance) C4'-P energy: -122.536 bonds (distance) P-C4' energy: -149.889 flat angles C4'-P-C4' energy: -157.266 flat angles P-C4'-P energy: -102.592 tors. eta vs tors. theta energy: -201.144 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -2342.540405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2342.540405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2345.509610 (E_RNA) where: Base-Base interactions energy: -1607.925 where: short stacking energy: -686.110 Base-Backbone interact. energy: -1.640 local terms energy: -735.944793 where: bonds (distance) C4'-P energy: -136.343 bonds (distance) P-C4' energy: -137.041 flat angles C4'-P-C4' energy: -153.540 flat angles P-C4'-P energy: -105.290 tors. eta vs tors. theta energy: -203.730 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: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -2227.472904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2227.472904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2228.718535 (E_RNA) where: Base-Base interactions energy: -1534.682 where: short stacking energy: -660.043 Base-Backbone interact. energy: -0.731 local terms energy: -693.305713 where: bonds (distance) C4'-P energy: -123.759 bonds (distance) P-C4' energy: -122.536 flat angles C4'-P-C4' energy: -150.025 flat angles P-C4'-P energy: -102.088 tors. eta vs tors. theta energy: -194.897 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: 7, replica: 2 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -2136.238579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.238579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.810121 (E_RNA) where: Base-Base interactions energy: -1472.618 where: short stacking energy: -614.370 Base-Backbone interact. energy: -7.410 local terms energy: -658.782983 where: bonds (distance) C4'-P energy: -134.846 bonds (distance) P-C4' energy: -123.219 flat angles C4'-P-C4' energy: -144.976 flat angles P-C4'-P energy: -83.131 tors. eta vs tors. theta energy: -172.611 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: 8, replica: 9 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -2022.355406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.355406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.376541 (E_RNA) where: Base-Base interactions energy: -1421.631 where: short stacking energy: -555.945 Base-Backbone interact. energy: -2.338 local terms energy: -601.407269 where: bonds (distance) C4'-P energy: -119.920 bonds (distance) P-C4' energy: -108.560 flat angles C4'-P-C4' energy: -147.527 flat angles P-C4'-P energy: -77.027 tors. eta vs tors. theta energy: -148.372 Dist. restrs. and SS energy: 3.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -2036.130729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.130729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.620660 (E_RNA) where: Base-Base interactions energy: -1431.058 where: short stacking energy: -582.575 Base-Backbone interact. energy: 0.195 local terms energy: -607.757589 where: bonds (distance) C4'-P energy: -115.421 bonds (distance) P-C4' energy: -116.061 flat angles C4'-P-C4' energy: -140.155 flat angles P-C4'-P energy: -87.947 tors. eta vs tors. theta energy: -148.172 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -1905.240372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.240372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.076143 (E_RNA) where: Base-Base interactions energy: -1291.047 where: short stacking energy: -534.471 Base-Backbone interact. energy: -1.547 local terms energy: -617.482014 where: bonds (distance) C4'-P energy: -138.658 bonds (distance) P-C4' energy: -118.400 flat angles C4'-P-C4' energy: -146.616 flat angles P-C4'-P energy: -67.526 tors. eta vs tors. theta energy: -146.283 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: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -2684.575704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2684.575704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2686.748332 (E_RNA) where: Base-Base interactions energy: -1866.607 where: short stacking energy: -776.709 Base-Backbone interact. energy: 1.236 local terms energy: -821.377831 where: bonds (distance) C4'-P energy: -143.197 bonds (distance) P-C4' energy: -150.167 flat angles C4'-P-C4' energy: -179.518 flat angles P-C4'-P energy: -119.565 tors. eta vs tors. theta energy: -228.932 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: 2, replica: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -2638.452820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2638.452820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2641.397297 (E_RNA) where: Base-Base interactions energy: -1845.964 where: short stacking energy: -799.628 Base-Backbone interact. energy: -2.720 local terms energy: -792.713191 where: bonds (distance) C4'-P energy: -116.848 bonds (distance) P-C4' energy: -146.296 flat angles C4'-P-C4' energy: -176.404 flat angles P-C4'-P energy: -114.460 tors. eta vs tors. theta energy: -238.705 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: 3, replica: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -2564.336082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2564.336082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2566.680817 (E_RNA) where: Base-Base interactions energy: -1796.362 where: short stacking energy: -752.628 Base-Backbone interact. energy: 0.766 local terms energy: -771.084042 where: bonds (distance) C4'-P energy: -134.524 bonds (distance) P-C4' energy: -151.424 flat angles C4'-P-C4' energy: -160.024 flat angles P-C4'-P energy: -104.419 tors. eta vs tors. theta energy: -220.693 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -2427.321461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2427.321461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2428.680736 (E_RNA) where: Base-Base interactions energy: -1690.912 where: short stacking energy: -701.958 Base-Backbone interact. energy: -6.211 local terms energy: -731.557120 where: bonds (distance) C4'-P energy: -124.699 bonds (distance) P-C4' energy: -149.031 flat angles C4'-P-C4' energy: -158.627 flat angles P-C4'-P energy: -105.321 tors. eta vs tors. theta energy: -193.880 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: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -2316.000822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2316.000822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2317.505773 (E_RNA) where: Base-Base interactions energy: -1617.230 where: short stacking energy: -694.974 Base-Backbone interact. energy: -5.535 local terms energy: -694.740779 where: bonds (distance) C4'-P energy: -127.803 bonds (distance) P-C4' energy: -126.591 flat angles C4'-P-C4' energy: -154.806 flat angles P-C4'-P energy: -94.560 tors. eta vs tors. theta energy: -190.981 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -2194.277111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2194.277111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2196.143095 (E_RNA) where: Base-Base interactions energy: -1518.834 where: short stacking energy: -631.309 Base-Backbone interact. energy: 0.078 local terms energy: -677.386910 where: bonds (distance) C4'-P energy: -124.529 bonds (distance) P-C4' energy: -135.609 flat angles C4'-P-C4' energy: -158.153 flat angles P-C4'-P energy: -94.250 tors. eta vs tors. theta energy: -164.846 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: 7, replica: 9 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -2102.749037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.749037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.978029 (E_RNA) where: Base-Base interactions energy: -1449.025 where: short stacking energy: -581.607 Base-Backbone interact. energy: -2.303 local terms energy: -654.650409 where: bonds (distance) C4'-P energy: -135.556 bonds (distance) P-C4' energy: -136.587 flat angles C4'-P-C4' energy: -138.658 flat angles P-C4'-P energy: -81.276 tors. eta vs tors. theta energy: -162.573 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: 8, replica: 2 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -2065.861823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.861823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.074467 (E_RNA) where: Base-Base interactions energy: -1458.045 where: short stacking energy: -600.656 Base-Backbone interact. energy: 3.632 local terms energy: -614.661054 where: bonds (distance) C4'-P energy: -115.586 bonds (distance) P-C4' energy: -125.223 flat angles C4'-P-C4' energy: -138.095 flat angles P-C4'-P energy: -71.169 tors. eta vs tors. theta energy: -164.587 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -2003.581452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.581452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.702868 (E_RNA) where: Base-Base interactions energy: -1393.670 where: short stacking energy: -592.369 Base-Backbone interact. energy: -1.522 local terms energy: -613.510789 where: bonds (distance) C4'-P energy: -118.316 bonds (distance) P-C4' energy: -104.785 flat angles C4'-P-C4' energy: -124.508 flat angles P-C4'-P energy: -108.322 tors. eta vs tors. theta energy: -157.580 Dist. restrs. and SS energy: 5.121 (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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -1984.286062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.286062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.086375 (E_RNA) where: Base-Base interactions energy: -1392.250 where: short stacking energy: -571.428 Base-Backbone interact. energy: -5.145 local terms energy: -590.692079 where: bonds (distance) C4'-P energy: -98.271 bonds (distance) P-C4' energy: -127.621 flat angles C4'-P-C4' energy: -124.276 flat angles P-C4'-P energy: -85.375 tors. eta vs tors. theta energy: -155.149 Dist. restrs. and SS energy: 3.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -2689.390420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2689.390420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2691.128945 (E_RNA) where: Base-Base interactions energy: -1872.611 where: short stacking energy: -805.743 Base-Backbone interact. energy: -3.354 local terms energy: -815.163540 where: bonds (distance) C4'-P energy: -142.739 bonds (distance) P-C4' energy: -149.325 flat angles C4'-P-C4' energy: -177.731 flat angles P-C4'-P energy: -121.924 tors. eta vs tors. theta energy: -223.445 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -2636.430053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2636.430053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2639.896457 (E_RNA) where: Base-Base interactions energy: -1827.332 where: short stacking energy: -770.104 Base-Backbone interact. energy: -4.856 local terms energy: -807.707808 where: bonds (distance) C4'-P energy: -134.859 bonds (distance) P-C4' energy: -163.223 flat angles C4'-P-C4' energy: -177.601 flat angles P-C4'-P energy: -101.625 tors. eta vs tors. theta energy: -230.399 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -2558.235981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2558.235981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2559.722500 (E_RNA) where: Base-Base interactions energy: -1778.224 where: short stacking energy: -765.375 Base-Backbone interact. energy: -5.396 local terms energy: -776.101939 where: bonds (distance) C4'-P energy: -144.472 bonds (distance) P-C4' energy: -136.575 flat angles C4'-P-C4' energy: -162.022 flat angles P-C4'-P energy: -114.002 tors. eta vs tors. theta energy: -219.031 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -2416.687670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2416.687670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2418.516385 (E_RNA) where: Base-Base interactions energy: -1663.885 where: short stacking energy: -690.615 Base-Backbone interact. energy: -6.023 local terms energy: -748.607599 where: bonds (distance) C4'-P energy: -138.263 bonds (distance) P-C4' energy: -148.185 flat angles C4'-P-C4' energy: -157.398 flat angles P-C4'-P energy: -105.179 tors. eta vs tors. theta energy: -199.582 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: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -2298.722849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2298.722849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.435751 (E_RNA) where: Base-Base interactions energy: -1589.570 where: short stacking energy: -681.023 Base-Backbone interact. energy: -2.832 local terms energy: -708.033186 where: bonds (distance) C4'-P energy: -132.802 bonds (distance) P-C4' energy: -140.332 flat angles C4'-P-C4' energy: -149.183 flat angles P-C4'-P energy: -86.181 tors. eta vs tors. theta energy: -199.535 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -2235.888689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2235.888689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2238.824367 (E_RNA) where: Base-Base interactions energy: -1524.238 where: short stacking energy: -627.007 Base-Backbone interact. energy: -6.671 local terms energy: -707.915335 where: bonds (distance) C4'-P energy: -125.554 bonds (distance) P-C4' energy: -152.007 flat angles C4'-P-C4' energy: -149.099 flat angles P-C4'-P energy: -107.421 tors. eta vs tors. theta energy: -173.834 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: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -2114.552345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.552345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.206012 (E_RNA) where: Base-Base interactions energy: -1481.995 where: short stacking energy: -611.572 Base-Backbone interact. energy: -0.237 local terms energy: -635.973997 where: bonds (distance) C4'-P energy: -104.972 bonds (distance) P-C4' energy: -119.936 flat angles C4'-P-C4' energy: -149.845 flat angles P-C4'-P energy: -88.563 tors. eta vs tors. theta energy: -172.658 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -2056.044864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.044864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.041964 (E_RNA) where: Base-Base interactions energy: -1428.802 where: short stacking energy: -594.945 Base-Backbone interact. energy: 0.963 local terms energy: -634.203539 where: bonds (distance) C4'-P energy: -115.099 bonds (distance) P-C4' energy: -133.070 flat angles C4'-P-C4' energy: -135.436 flat angles P-C4'-P energy: -86.726 tors. eta vs tors. theta energy: -163.872 Dist. restrs. and SS energy: 5.997 (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: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -2011.691454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.691454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.952496 (E_RNA) where: Base-Base interactions energy: -1400.083 where: short stacking energy: -594.801 Base-Backbone interact. energy: -1.230 local terms energy: -614.639179 where: bonds (distance) C4'-P energy: -109.379 bonds (distance) P-C4' energy: -115.716 flat angles C4'-P-C4' energy: -143.785 flat angles P-C4'-P energy: -85.083 tors. eta vs tors. theta energy: -160.675 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -1843.299280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.299280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.997036 (E_RNA) where: Base-Base interactions energy: -1316.423 where: short stacking energy: -522.673 Base-Backbone interact. energy: 1.417 local terms energy: -531.991262 where: bonds (distance) C4'-P energy: -90.236 bonds (distance) P-C4' energy: -107.296 flat angles C4'-P-C4' energy: -123.362 flat angles P-C4'-P energy: -79.973 tors. eta vs tors. theta energy: -131.124 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: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -2700.283203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2700.283203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2701.875612 (E_RNA) where: Base-Base interactions energy: -1884.133 where: short stacking energy: -806.782 Base-Backbone interact. energy: -6.449 local terms energy: -811.293388 where: bonds (distance) C4'-P energy: -149.720 bonds (distance) P-C4' energy: -136.901 flat angles C4'-P-C4' energy: -180.231 flat angles P-C4'-P energy: -109.563 tors. eta vs tors. theta energy: -234.880 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -2641.073498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2641.073498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2642.416205 (E_RNA) where: Base-Base interactions energy: -1830.882 where: short stacking energy: -774.186 Base-Backbone interact. energy: -0.152 local terms energy: -811.381811 where: bonds (distance) C4'-P energy: -132.977 bonds (distance) P-C4' energy: -152.635 flat angles C4'-P-C4' energy: -170.982 flat angles P-C4'-P energy: -112.677 tors. eta vs tors. theta energy: -242.111 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -2515.226130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2515.226130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2517.254852 (E_RNA) where: Base-Base interactions energy: -1725.518 where: short stacking energy: -745.066 Base-Backbone interact. energy: 2.034 local terms energy: -793.771037 where: bonds (distance) C4'-P energy: -141.135 bonds (distance) P-C4' energy: -151.002 flat angles C4'-P-C4' energy: -164.872 flat angles P-C4'-P energy: -115.386 tors. eta vs tors. theta energy: -221.376 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -2404.599512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2404.599512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2406.077638 (E_RNA) where: Base-Base interactions energy: -1653.061 where: short stacking energy: -691.202 Base-Backbone interact. energy: -2.016 local terms energy: -751.000567 where: bonds (distance) C4'-P energy: -143.186 bonds (distance) P-C4' energy: -146.598 flat angles C4'-P-C4' energy: -155.278 flat angles P-C4'-P energy: -110.044 tors. eta vs tors. theta energy: -195.895 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -2320.143521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2320.143521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2322.357076 (E_RNA) where: Base-Base interactions energy: -1596.472 where: short stacking energy: -659.818 Base-Backbone interact. energy: -3.867 local terms energy: -722.018070 where: bonds (distance) C4'-P energy: -129.171 bonds (distance) P-C4' energy: -135.607 flat angles C4'-P-C4' energy: -149.223 flat angles P-C4'-P energy: -114.079 tors. eta vs tors. theta energy: -193.937 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: 6, replica: 9 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -2215.056032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2215.056032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2219.728288 (E_RNA) where: Base-Base interactions energy: -1556.191 where: short stacking energy: -661.243 Base-Backbone interact. energy: -2.725 local terms energy: -660.811990 where: bonds (distance) C4'-P energy: -118.626 bonds (distance) P-C4' energy: -116.976 flat angles C4'-P-C4' energy: -151.140 flat angles P-C4'-P energy: -89.082 tors. eta vs tors. theta energy: -184.987 Dist. restrs. and SS energy: 4.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -2146.853268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.853268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2148.455279 (E_RNA) where: Base-Base interactions energy: -1519.619 where: short stacking energy: -629.691 Base-Backbone interact. energy: -4.093 local terms energy: -624.743752 where: bonds (distance) C4'-P energy: -102.518 bonds (distance) P-C4' energy: -117.135 flat angles C4'-P-C4' energy: -142.384 flat angles P-C4'-P energy: -98.630 tors. eta vs tors. theta energy: -164.076 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -2037.261309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.261309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.735324 (E_RNA) where: Base-Base interactions energy: -1445.926 where: short stacking energy: -597.393 Base-Backbone interact. energy: 1.911 local terms energy: -595.720545 where: bonds (distance) C4'-P energy: -111.158 bonds (distance) P-C4' energy: -128.639 flat angles C4'-P-C4' energy: -124.292 flat angles P-C4'-P energy: -66.275 tors. eta vs tors. theta energy: -165.357 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -1963.722857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.722857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.529582 (E_RNA) where: Base-Base interactions energy: -1389.749 where: short stacking energy: -559.531 Base-Backbone interact. energy: -0.996 local terms energy: -577.783865 where: bonds (distance) C4'-P energy: -112.043 bonds (distance) P-C4' energy: -118.487 flat angles C4'-P-C4' energy: -118.820 flat angles P-C4'-P energy: -82.582 tors. eta vs tors. theta energy: -145.852 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: 10, replica: 7 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -1902.004266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.004266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.402182 (E_RNA) where: Base-Base interactions energy: -1364.508 where: short stacking energy: -555.722 Base-Backbone interact. energy: 0.310 local terms energy: -540.204491 where: bonds (distance) C4'-P energy: -109.959 bonds (distance) P-C4' energy: -114.520 flat angles C4'-P-C4' energy: -112.495 flat angles P-C4'-P energy: -66.152 tors. eta vs tors. theta energy: -137.079 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: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -2705.051612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2705.051612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2707.619028 (E_RNA) where: Base-Base interactions energy: -1913.544 where: short stacking energy: -797.834 Base-Backbone interact. energy: -3.207 local terms energy: -790.867377 where: bonds (distance) C4'-P energy: -144.935 bonds (distance) P-C4' energy: -143.998 flat angles C4'-P-C4' energy: -162.448 flat angles P-C4'-P energy: -114.981 tors. eta vs tors. theta energy: -224.506 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: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -2651.472293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.472293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2656.035463 (E_RNA) where: Base-Base interactions energy: -1833.042 where: short stacking energy: -772.097 Base-Backbone interact. energy: -3.064 local terms energy: -819.929660 where: bonds (distance) C4'-P energy: -138.042 bonds (distance) P-C4' energy: -148.545 flat angles C4'-P-C4' energy: -170.847 flat angles P-C4'-P energy: -125.558 tors. eta vs tors. theta energy: -236.937 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: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -2562.854929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2562.854929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2564.861838 (E_RNA) where: Base-Base interactions energy: -1797.793 where: short stacking energy: -769.746 Base-Backbone interact. energy: -0.521 local terms energy: -766.547849 where: bonds (distance) C4'-P energy: -133.273 bonds (distance) P-C4' energy: -129.270 flat angles C4'-P-C4' energy: -170.219 flat angles P-C4'-P energy: -115.336 tors. eta vs tors. theta energy: -218.451 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: 4, replica: 5 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -2435.395539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2435.395539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2437.962729 (E_RNA) where: Base-Base interactions energy: -1672.364 where: short stacking energy: -696.602 Base-Backbone interact. energy: -2.500 local terms energy: -763.098539 where: bonds (distance) C4'-P energy: -150.078 bonds (distance) P-C4' energy: -139.188 flat angles C4'-P-C4' energy: -164.235 flat angles P-C4'-P energy: -111.116 tors. eta vs tors. theta energy: -198.481 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: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -2356.246314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.246314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.439495 (E_RNA) where: Base-Base interactions energy: -1621.030 where: short stacking energy: -674.388 Base-Backbone interact. energy: 0.317 local terms energy: -737.726420 where: bonds (distance) C4'-P energy: -132.086 bonds (distance) P-C4' energy: -141.011 flat angles C4'-P-C4' energy: -159.226 flat angles P-C4'-P energy: -109.592 tors. eta vs tors. theta energy: -195.812 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -2191.748038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2191.748038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2194.335737 (E_RNA) where: Base-Base interactions energy: -1508.453 where: short stacking energy: -651.367 Base-Backbone interact. energy: -5.091 local terms energy: -680.791695 where: bonds (distance) C4'-P energy: -123.651 bonds (distance) P-C4' energy: -135.519 flat angles C4'-P-C4' energy: -154.376 flat angles P-C4'-P energy: -99.274 tors. eta vs tors. theta energy: -167.972 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: 7, replica: 9 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -2169.116239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2169.116239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2171.254723 (E_RNA) where: Base-Base interactions energy: -1495.607 where: short stacking energy: -637.087 Base-Backbone interact. energy: -2.857 local terms energy: -672.789867 where: bonds (distance) C4'-P energy: -118.949 bonds (distance) P-C4' energy: -137.448 flat angles C4'-P-C4' energy: -148.639 flat angles P-C4'-P energy: -82.830 tors. eta vs tors. theta energy: -184.924 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: 8, replica: 2 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -2053.569311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.569311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.462959 (E_RNA) where: Base-Base interactions energy: -1416.853 where: short stacking energy: -607.368 Base-Backbone interact. energy: -0.786 local terms energy: -638.824037 where: bonds (distance) C4'-P energy: -104.298 bonds (distance) P-C4' energy: -124.705 flat angles C4'-P-C4' energy: -137.303 flat angles P-C4'-P energy: -96.606 tors. eta vs tors. theta energy: -175.912 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -1946.701270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.701270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.234837 (E_RNA) where: Base-Base interactions energy: -1381.857 where: short stacking energy: -563.690 Base-Backbone interact. energy: 4.298 local terms energy: -572.675911 where: bonds (distance) C4'-P energy: -98.012 bonds (distance) P-C4' energy: -116.201 flat angles C4'-P-C4' energy: -130.662 flat angles P-C4'-P energy: -82.138 tors. eta vs tors. theta energy: -145.662 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: 10, replica: 7 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -1910.700527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.700527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.438690 (E_RNA) where: Base-Base interactions energy: -1323.300 where: short stacking energy: -542.547 Base-Backbone interact. energy: -2.266 local terms energy: -588.872192 where: bonds (distance) C4'-P energy: -122.535 bonds (distance) P-C4' energy: -119.911 flat angles C4'-P-C4' energy: -132.936 flat angles P-C4'-P energy: -64.252 tors. eta vs tors. theta energy: -149.239 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: 1, replica: 8 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -2725.334492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2725.334492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2726.469169 (E_RNA) where: Base-Base interactions energy: -1894.871 where: short stacking energy: -794.382 Base-Backbone interact. energy: -5.049 local terms energy: -826.549274 where: bonds (distance) C4'-P energy: -150.482 bonds (distance) P-C4' energy: -146.913 flat angles C4'-P-C4' energy: -169.080 flat angles P-C4'-P energy: -126.146 tors. eta vs tors. theta energy: -233.928 Dist. restrs. and SS energy: 1.135 (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: 486 Temperature: 0.950000 Total energy: -2651.644504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2651.644504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2653.468098 (E_RNA) where: Base-Base interactions energy: -1834.240 where: short stacking energy: -769.667 Base-Backbone interact. energy: -6.434 local terms energy: -812.793513 where: bonds (distance) C4'-P energy: -138.275 bonds (distance) P-C4' energy: -160.295 flat angles C4'-P-C4' energy: -167.740 flat angles P-C4'-P energy: -109.979 tors. eta vs tors. theta energy: -236.505 Dist. restrs. and SS energy: 1.824 (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: 6 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -2539.346772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2539.346772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2541.187713 (E_RNA) where: Base-Base interactions energy: -1765.339 where: short stacking energy: -735.290 Base-Backbone interact. energy: -2.814 local terms energy: -773.034638 where: bonds (distance) C4'-P energy: -130.515 bonds (distance) P-C4' energy: -144.535 flat angles C4'-P-C4' energy: -170.666 flat angles P-C4'-P energy: -119.489 tors. eta vs tors. theta energy: -207.830 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -2397.482902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2397.482902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2400.284341 (E_RNA) where: Base-Base interactions energy: -1688.390 where: short stacking energy: -697.039 Base-Backbone interact. energy: -1.183 local terms energy: -710.711916 where: bonds (distance) C4'-P energy: -131.735 bonds (distance) P-C4' energy: -138.343 flat angles C4'-P-C4' energy: -153.643 flat angles P-C4'-P energy: -89.704 tors. eta vs tors. theta energy: -197.288 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: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -2371.505744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2371.505744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2372.652167 (E_RNA) where: Base-Base interactions energy: -1639.482 where: short stacking energy: -671.480 Base-Backbone interact. energy: -4.821 local terms energy: -728.349028 where: bonds (distance) C4'-P energy: -124.755 bonds (distance) P-C4' energy: -143.626 flat angles C4'-P-C4' energy: -161.722 flat angles P-C4'-P energy: -99.248 tors. eta vs tors. theta energy: -198.998 Dist. restrs. and SS energy: 1.146 (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: 10 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -2207.279975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2207.279975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2209.018111 (E_RNA) where: Base-Base interactions energy: -1573.521 where: short stacking energy: -637.671 Base-Backbone interact. energy: 1.190 local terms energy: -636.687166 where: bonds (distance) C4'-P energy: -115.157 bonds (distance) P-C4' energy: -124.885 flat angles C4'-P-C4' energy: -146.179 flat angles P-C4'-P energy: -85.477 tors. eta vs tors. theta energy: -164.989 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -2141.107586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.107586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2143.640430 (E_RNA) where: Base-Base interactions energy: -1472.075 where: short stacking energy: -614.802 Base-Backbone interact. energy: -2.950 local terms energy: -668.615937 where: bonds (distance) C4'-P energy: -131.856 bonds (distance) P-C4' energy: -118.829 flat angles C4'-P-C4' energy: -154.779 flat angles P-C4'-P energy: -86.553 tors. eta vs tors. theta energy: -176.599 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: 8, replica: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -2072.742457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.742457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.597363 (E_RNA) where: Base-Base interactions energy: -1426.868 where: short stacking energy: -581.111 Base-Backbone interact. energy: -4.446 local terms energy: -644.282738 where: bonds (distance) C4'-P energy: -113.990 bonds (distance) P-C4' energy: -135.379 flat angles C4'-P-C4' energy: -139.438 flat angles P-C4'-P energy: -84.498 tors. eta vs tors. theta energy: -170.978 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: 9, replica: 7 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -1889.273981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.273981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.716754 (E_RNA) where: Base-Base interactions energy: -1315.065 where: short stacking energy: -540.756 Base-Backbone interact. energy: 1.000 local terms energy: -580.651505 where: bonds (distance) C4'-P energy: -107.637 bonds (distance) P-C4' energy: -121.387 flat angles C4'-P-C4' energy: -129.667 flat angles P-C4'-P energy: -82.483 tors. eta vs tors. theta energy: -139.478 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: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -1900.347402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.347402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.629076 (E_RNA) where: Base-Base interactions energy: -1314.250 where: short stacking energy: -535.611 Base-Backbone interact. energy: -1.058 local terms energy: -590.321300 where: bonds (distance) C4'-P energy: -120.255 bonds (distance) P-C4' energy: -126.736 flat angles C4'-P-C4' energy: -115.120 flat angles P-C4'-P energy: -70.363 tors. eta vs tors. theta energy: -157.846 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: 1, replica: 8 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -2722.727628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2722.727628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2724.777834 (E_RNA) where: Base-Base interactions energy: -1898.699 where: short stacking energy: -802.385 Base-Backbone interact. energy: -1.119 local terms energy: -824.959508 where: bonds (distance) C4'-P energy: -143.884 bonds (distance) P-C4' energy: -147.591 flat angles C4'-P-C4' energy: -178.062 flat angles P-C4'-P energy: -126.315 tors. eta vs tors. theta energy: -229.107 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: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -2672.000300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2672.000300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2675.826662 (E_RNA) where: Base-Base interactions energy: -1864.148 where: short stacking energy: -785.678 Base-Backbone interact. energy: -6.817 local terms energy: -804.861450 where: bonds (distance) C4'-P energy: -144.440 bonds (distance) P-C4' energy: -144.434 flat angles C4'-P-C4' energy: -166.555 flat angles P-C4'-P energy: -110.001 tors. eta vs tors. theta energy: -239.432 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: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -2553.413828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2553.413828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2555.116735 (E_RNA) where: Base-Base interactions energy: -1781.470 where: short stacking energy: -760.065 Base-Backbone interact. energy: 1.500 local terms energy: -775.146839 where: bonds (distance) C4'-P energy: -131.893 bonds (distance) P-C4' energy: -148.073 flat angles C4'-P-C4' energy: -163.992 flat angles P-C4'-P energy: -110.153 tors. eta vs tors. theta energy: -221.036 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -2405.830944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2405.830944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2407.498530 (E_RNA) where: Base-Base interactions energy: -1679.668 where: short stacking energy: -703.698 Base-Backbone interact. energy: -1.320 local terms energy: -726.510715 where: bonds (distance) C4'-P energy: -134.570 bonds (distance) P-C4' energy: -125.830 flat angles C4'-P-C4' energy: -159.828 flat angles P-C4'-P energy: -103.185 tors. eta vs tors. theta energy: -203.098 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -2356.016125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2356.016125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2358.924960 (E_RNA) where: Base-Base interactions energy: -1637.352 where: short stacking energy: -678.474 Base-Backbone interact. energy: -1.466 local terms energy: -720.106679 where: bonds (distance) C4'-P energy: -133.929 bonds (distance) P-C4' energy: -145.508 flat angles C4'-P-C4' energy: -148.037 flat angles P-C4'-P energy: -99.564 tors. eta vs tors. theta energy: -193.068 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -2286.329103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2286.329103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.729278 (E_RNA) where: Base-Base interactions energy: -1590.113 where: short stacking energy: -677.302 Base-Backbone interact. energy: -5.009 local terms energy: -693.607029 where: bonds (distance) C4'-P energy: -115.044 bonds (distance) P-C4' energy: -134.648 flat angles C4'-P-C4' energy: -156.358 flat angles P-C4'-P energy: -100.171 tors. eta vs tors. theta energy: -187.387 Dist. restrs. and SS energy: 2.400 (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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -2097.863822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.863822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.557711 (E_RNA) where: Base-Base interactions energy: -1478.325 where: short stacking energy: -600.987 Base-Backbone interact. energy: 0.501 local terms energy: -622.733947 where: bonds (distance) C4'-P energy: -124.815 bonds (distance) P-C4' energy: -117.801 flat angles C4'-P-C4' energy: -145.004 flat angles P-C4'-P energy: -91.901 tors. eta vs tors. theta energy: -143.214 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: 8, replica: 2 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -2046.359176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.359176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.440244 (E_RNA) where: Base-Base interactions energy: -1467.868 where: short stacking energy: -617.785 Base-Backbone interact. energy: 0.242 local terms energy: -582.814007 where: bonds (distance) C4'-P energy: -97.951 bonds (distance) P-C4' energy: -90.455 flat angles C4'-P-C4' energy: -141.421 flat angles P-C4'-P energy: -84.484 tors. eta vs tors. theta energy: -168.503 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -1918.584310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.584310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.817202 (E_RNA) where: Base-Base interactions energy: -1297.658 where: short stacking energy: -529.712 Base-Backbone interact. energy: 2.586 local terms energy: -626.745163 where: bonds (distance) C4'-P energy: -128.056 bonds (distance) P-C4' energy: -129.544 flat angles C4'-P-C4' energy: -137.717 flat angles P-C4'-P energy: -92.273 tors. eta vs tors. theta energy: -139.154 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -1917.931407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.931407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.443159 (E_RNA) where: Base-Base interactions energy: -1346.720 where: short stacking energy: -566.130 Base-Backbone interact. energy: -2.790 local terms energy: -574.932838 where: bonds (distance) C4'-P energy: -138.215 bonds (distance) P-C4' energy: -92.195 flat angles C4'-P-C4' energy: -111.600 flat angles P-C4'-P energy: -82.738 tors. eta vs tors. theta energy: -150.185 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: 1, replica: 8 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -2713.088455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2713.088455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.172544 (E_RNA) where: Base-Base interactions energy: -1887.704 where: short stacking energy: -809.924 Base-Backbone interact. energy: -3.530 local terms energy: -822.938897 where: bonds (distance) C4'-P energy: -141.720 bonds (distance) P-C4' energy: -154.770 flat angles C4'-P-C4' energy: -182.862 flat angles P-C4'-P energy: -108.956 tors. eta vs tors. theta energy: -234.630 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -2645.495053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2645.495053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2648.200770 (E_RNA) where: Base-Base interactions energy: -1842.565 where: short stacking energy: -759.797 Base-Backbone interact. energy: -2.185 local terms energy: -803.450847 where: bonds (distance) C4'-P energy: -152.207 bonds (distance) P-C4' energy: -150.257 flat angles C4'-P-C4' energy: -166.398 flat angles P-C4'-P energy: -108.443 tors. eta vs tors. theta energy: -226.146 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -2576.900825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2576.900825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2577.846512 (E_RNA) where: Base-Base interactions energy: -1803.077 where: short stacking energy: -743.549 Base-Backbone interact. energy: -3.504 local terms energy: -771.265142 where: bonds (distance) C4'-P energy: -127.364 bonds (distance) P-C4' energy: -132.945 flat angles C4'-P-C4' energy: -168.994 flat angles P-C4'-P energy: -112.286 tors. eta vs tors. theta energy: -229.676 Dist. restrs. and SS energy: 0.946 (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: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -2414.343425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2414.343425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2416.548359 (E_RNA) where: Base-Base interactions energy: -1646.156 where: short stacking energy: -721.009 Base-Backbone interact. energy: -0.409 local terms energy: -769.983452 where: bonds (distance) C4'-P energy: -147.016 bonds (distance) P-C4' energy: -147.421 flat angles C4'-P-C4' energy: -163.359 flat angles P-C4'-P energy: -110.236 tors. eta vs tors. theta energy: -201.951 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: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -2297.391789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2297.391789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.141590 (E_RNA) where: Base-Base interactions energy: -1586.985 where: short stacking energy: -657.746 Base-Backbone interact. energy: -2.806 local terms energy: -710.350487 where: bonds (distance) C4'-P energy: -124.024 bonds (distance) P-C4' energy: -149.245 flat angles C4'-P-C4' energy: -148.520 flat angles P-C4'-P energy: -98.720 tors. eta vs tors. theta energy: -189.841 Dist. restrs. and SS energy: 2.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -2238.485294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2238.485294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2241.468240 (E_RNA) where: Base-Base interactions energy: -1560.321 where: short stacking energy: -663.982 Base-Backbone interact. energy: 5.591 local terms energy: -686.737971 where: bonds (distance) C4'-P energy: -133.347 bonds (distance) P-C4' energy: -114.327 flat angles C4'-P-C4' energy: -151.679 flat angles P-C4'-P energy: -90.034 tors. eta vs tors. theta energy: -197.351 Dist. restrs. and SS energy: 2.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -2121.881818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.881818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.568896 (E_RNA) where: Base-Base interactions energy: -1470.709 where: short stacking energy: -627.630 Base-Backbone interact. energy: -0.121 local terms energy: -653.738518 where: bonds (distance) C4'-P energy: -145.335 bonds (distance) P-C4' energy: -119.918 flat angles C4'-P-C4' energy: -133.134 flat angles P-C4'-P energy: -89.030 tors. eta vs tors. theta energy: -166.321 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -1961.149821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.149821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.521121 (E_RNA) where: Base-Base interactions energy: -1351.407 where: short stacking energy: -558.206 Base-Backbone interact. energy: 1.971 local terms energy: -616.084732 where: bonds (distance) C4'-P energy: -123.907 bonds (distance) P-C4' energy: -133.163 flat angles C4'-P-C4' energy: -123.824 flat angles P-C4'-P energy: -88.015 tors. eta vs tors. theta energy: -147.175 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -1916.515843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.515843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.108155 (E_RNA) where: Base-Base interactions energy: -1348.685 where: short stacking energy: -548.284 Base-Backbone interact. energy: -2.772 local terms energy: -568.650812 where: bonds (distance) C4'-P energy: -109.125 bonds (distance) P-C4' energy: -108.043 flat angles C4'-P-C4' energy: -128.099 flat angles P-C4'-P energy: -92.891 tors. eta vs tors. theta energy: -130.493 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -1904.906743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.906743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.058023 (E_RNA) where: Base-Base interactions energy: -1338.367 where: short stacking energy: -555.070 Base-Backbone interact. energy: 3.658 local terms energy: -578.349419 where: bonds (distance) C4'-P energy: -112.515 bonds (distance) P-C4' energy: -127.716 flat angles C4'-P-C4' energy: -136.422 flat angles P-C4'-P energy: -59.918 tors. eta vs tors. theta energy: -141.778 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -2712.994672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2712.994672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2714.045767 (E_RNA) where: Base-Base interactions energy: -1889.703 where: short stacking energy: -794.222 Base-Backbone interact. energy: -3.593 local terms energy: -820.749823 where: bonds (distance) C4'-P energy: -143.236 bonds (distance) P-C4' energy: -153.353 flat angles C4'-P-C4' energy: -174.672 flat angles P-C4'-P energy: -122.899 tors. eta vs tors. theta energy: -226.590 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -2662.381295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2662.381295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.067496 (E_RNA) where: Base-Base interactions energy: -1868.754 where: short stacking energy: -778.104 Base-Backbone interact. energy: -3.857 local terms energy: -792.455867 where: bonds (distance) C4'-P energy: -145.809 bonds (distance) P-C4' energy: -150.717 flat angles C4'-P-C4' energy: -168.854 flat angles P-C4'-P energy: -101.124 tors. eta vs tors. theta energy: -225.952 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: 3, replica: 6 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -2556.137683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2556.137683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2557.572798 (E_RNA) where: Base-Base interactions energy: -1778.011 where: short stacking energy: -742.242 Base-Backbone interact. energy: -1.321 local terms energy: -778.240682 where: bonds (distance) C4'-P energy: -145.517 bonds (distance) P-C4' energy: -131.776 flat angles C4'-P-C4' energy: -173.531 flat angles P-C4'-P energy: -104.565 tors. eta vs tors. theta energy: -222.851 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: 4, replica: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -2444.664999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2444.664999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2446.631630 (E_RNA) where: Base-Base interactions energy: -1701.928 where: short stacking energy: -723.676 Base-Backbone interact. energy: -3.264 local terms energy: -741.439673 where: bonds (distance) C4'-P energy: -146.369 bonds (distance) P-C4' energy: -138.007 flat angles C4'-P-C4' energy: -148.088 flat angles P-C4'-P energy: -105.938 tors. eta vs tors. theta energy: -203.038 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -2284.726574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2284.726574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2288.682403 (E_RNA) where: Base-Base interactions energy: -1596.821 where: short stacking energy: -648.047 Base-Backbone interact. energy: -3.291 local terms energy: -688.569748 where: bonds (distance) C4'-P energy: -124.230 bonds (distance) P-C4' energy: -135.277 flat angles C4'-P-C4' energy: -146.436 flat angles P-C4'-P energy: -105.477 tors. eta vs tors. theta energy: -177.150 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: 1 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -2210.478823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2210.478823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2215.101964 (E_RNA) where: Base-Base interactions energy: -1533.362 where: short stacking energy: -638.072 Base-Backbone interact. energy: -3.236 local terms energy: -678.504184 where: bonds (distance) C4'-P energy: -128.433 bonds (distance) P-C4' energy: -135.955 flat angles C4'-P-C4' energy: -151.294 flat angles P-C4'-P energy: -91.395 tors. eta vs tors. theta energy: -171.427 Dist. restrs. and SS energy: 4.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -2149.192845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2149.192845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2153.637242 (E_RNA) where: Base-Base interactions energy: -1491.846 where: short stacking energy: -626.232 Base-Backbone interact. energy: 3.755 local terms energy: -665.546407 where: bonds (distance) C4'-P energy: -122.799 bonds (distance) P-C4' energy: -136.067 flat angles C4'-P-C4' energy: -151.675 flat angles P-C4'-P energy: -82.180 tors. eta vs tors. theta energy: -172.825 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: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -2001.564379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.564379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.833483 (E_RNA) where: Base-Base interactions energy: -1390.674 where: short stacking energy: -588.136 Base-Backbone interact. energy: -3.045 local terms energy: -610.115000 where: bonds (distance) C4'-P energy: -124.631 bonds (distance) P-C4' energy: -126.883 flat angles C4'-P-C4' energy: -143.955 flat angles P-C4'-P energy: -62.953 tors. eta vs tors. theta energy: -151.693 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: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -1931.498371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.498371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.787731 (E_RNA) where: Base-Base interactions energy: -1327.737 where: short stacking energy: -539.626 Base-Backbone interact. energy: -1.593 local terms energy: -609.457599 where: bonds (distance) C4'-P energy: -118.713 bonds (distance) P-C4' energy: -140.800 flat angles C4'-P-C4' energy: -135.977 flat angles P-C4'-P energy: -69.067 tors. eta vs tors. theta energy: -144.902 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -1915.511213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.511213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.375505 (E_RNA) where: Base-Base interactions energy: -1342.561 where: short stacking energy: -549.808 Base-Backbone interact. energy: -2.399 local terms energy: -574.415147 where: bonds (distance) C4'-P energy: -109.965 bonds (distance) P-C4' energy: -107.686 flat angles C4'-P-C4' energy: -131.740 flat angles P-C4'-P energy: -101.888 tors. eta vs tors. theta energy: -123.135 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: 1, replica: 8 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -2697.053024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2697.053024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2698.526559 (E_RNA) where: Base-Base interactions energy: -1893.370 where: short stacking energy: -772.105 Base-Backbone interact. energy: -2.511 local terms energy: -802.645472 where: bonds (distance) C4'-P energy: -139.850 bonds (distance) P-C4' energy: -158.075 flat angles C4'-P-C4' energy: -164.677 flat angles P-C4'-P energy: -107.259 tors. eta vs tors. theta energy: -232.783 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -2663.593350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2663.593350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2665.035381 (E_RNA) where: Base-Base interactions energy: -1845.296 where: short stacking energy: -764.918 Base-Backbone interact. energy: 1.811 local terms energy: -821.550363 where: bonds (distance) C4'-P energy: -142.092 bonds (distance) P-C4' energy: -149.146 flat angles C4'-P-C4' energy: -181.795 flat angles P-C4'-P energy: -115.028 tors. eta vs tors. theta energy: -233.489 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: 3, replica: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -2529.860723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2529.860723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2533.157997 (E_RNA) where: Base-Base interactions energy: -1772.904 where: short stacking energy: -725.005 Base-Backbone interact. energy: -4.525 local terms energy: -755.729723 where: bonds (distance) C4'-P energy: -131.670 bonds (distance) P-C4' energy: -128.567 flat angles C4'-P-C4' energy: -170.532 flat angles P-C4'-P energy: -113.341 tors. eta vs tors. theta energy: -211.619 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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -2424.525899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2424.525899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2427.105773 (E_RNA) where: Base-Base interactions energy: -1676.416 where: short stacking energy: -695.707 Base-Backbone interact. energy: -0.880 local terms energy: -749.809576 where: bonds (distance) C4'-P energy: -126.812 bonds (distance) P-C4' energy: -142.397 flat angles C4'-P-C4' energy: -162.983 flat angles P-C4'-P energy: -121.236 tors. eta vs tors. theta energy: -196.382 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -2355.642682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2355.642682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2356.829795 (E_RNA) where: Base-Base interactions energy: -1628.605 where: short stacking energy: -673.199 Base-Backbone interact. energy: -6.539 local terms energy: -721.685333 where: bonds (distance) C4'-P energy: -128.618 bonds (distance) P-C4' energy: -138.823 flat angles C4'-P-C4' energy: -169.931 flat angles P-C4'-P energy: -95.789 tors. eta vs tors. theta energy: -188.525 Dist. restrs. and SS energy: 1.187 (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: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -2252.450465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2252.450465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2254.290963 (E_RNA) where: Base-Base interactions energy: -1559.145 where: short stacking energy: -651.699 Base-Backbone interact. energy: -2.950 local terms energy: -692.195682 where: bonds (distance) C4'-P energy: -123.627 bonds (distance) P-C4' energy: -128.383 flat angles C4'-P-C4' energy: -151.181 flat angles P-C4'-P energy: -103.065 tors. eta vs tors. theta energy: -185.941 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: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -2127.581281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.581281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.513009 (E_RNA) where: Base-Base interactions energy: -1466.614 where: short stacking energy: -603.957 Base-Backbone interact. energy: 0.608 local terms energy: -664.506590 where: bonds (distance) C4'-P energy: -120.514 bonds (distance) P-C4' energy: -129.055 flat angles C4'-P-C4' energy: -153.424 flat angles P-C4'-P energy: -86.239 tors. eta vs tors. theta energy: -175.274 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -1962.321741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.321741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.907804 (E_RNA) where: Base-Base interactions energy: -1407.537 where: short stacking energy: -569.782 Base-Backbone interact. energy: 0.388 local terms energy: -557.758791 where: bonds (distance) C4'-P energy: -118.940 bonds (distance) P-C4' energy: -102.601 flat angles C4'-P-C4' energy: -127.555 flat angles P-C4'-P energy: -71.428 tors. eta vs tors. theta energy: -137.235 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: 490 Temperature: 1.300000 Total energy: -1972.274159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.274159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.952249 (E_RNA) where: Base-Base interactions energy: -1402.075 where: short stacking energy: -574.727 Base-Backbone interact. energy: -0.503 local terms energy: -572.374996 where: bonds (distance) C4'-P energy: -99.800 bonds (distance) P-C4' energy: -113.520 flat angles C4'-P-C4' energy: -139.121 flat angles P-C4'-P energy: -72.462 tors. eta vs tors. theta energy: -147.471 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: 10, replica: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -1898.979565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.979565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.463222 (E_RNA) where: Base-Base interactions energy: -1328.602 where: short stacking energy: -538.580 Base-Backbone interact. energy: -0.166 local terms energy: -575.695171 where: bonds (distance) C4'-P energy: -94.940 bonds (distance) P-C4' energy: -110.525 flat angles C4'-P-C4' energy: -138.067 flat angles P-C4'-P energy: -90.529 tors. eta vs tors. theta energy: -141.634 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) out arg RESULTS//1/1-015fbce6_01 DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -2710.082370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2710.082370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2711.089742 (E_RNA) where: Base-Base interactions energy: -1885.178 where: short stacking energy: -780.938 Base-Backbone interact. energy: -5.227 local terms energy: -820.684488 where: bonds (distance) C4'-P energy: -151.879 bonds (distance) P-C4' energy: -139.418 flat angles C4'-P-C4' energy: -170.405 flat angles P-C4'-P energy: -131.816 tors. eta vs tors. theta energy: -227.166 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -2671.079014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2671.079014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2673.520123 (E_RNA) where: Base-Base interactions energy: -1864.508 where: short stacking energy: -792.221 Base-Backbone interact. energy: -4.716 local terms energy: -804.295883 where: bonds (distance) C4'-P energy: -141.096 bonds (distance) P-C4' energy: -149.082 flat angles C4'-P-C4' energy: -165.781 flat angles P-C4'-P energy: -117.989 tors. eta vs tors. theta energy: -230.348 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -2560.759821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2560.759821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2561.812054 (E_RNA) where: Base-Base interactions energy: -1775.863 where: short stacking energy: -750.122 Base-Backbone interact. energy: -2.177 local terms energy: -783.772015 where: bonds (distance) C4'-P energy: -143.437 bonds (distance) P-C4' energy: -137.404 flat angles C4'-P-C4' energy: -181.060 flat angles P-C4'-P energy: -104.138 tors. eta vs tors. theta energy: -217.733 Dist. restrs. and SS energy: 1.052 (S_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: 491 Temperature: 1.050000 Total energy: -2423.409256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2423.409256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2425.485844 (E_RNA) where: Base-Base interactions energy: -1698.358 where: short stacking energy: -681.127 Base-Backbone interact. energy: -3.813 local terms energy: -723.315235 where: bonds (distance) C4'-P energy: -130.431 bonds (distance) P-C4' energy: -133.392 flat angles C4'-P-C4' energy: -162.174 flat angles P-C4'-P energy: -103.731 tors. eta vs tors. theta energy: -193.587 Dist. restrs. and SS energy: 2.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -2299.150666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2299.150666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2300.944339 (E_RNA) where: Base-Base interactions energy: -1594.612 where: short stacking energy: -673.621 Base-Backbone interact. energy: -6.562 local terms energy: -699.770102 where: bonds (distance) C4'-P energy: -122.727 bonds (distance) P-C4' energy: -130.817 flat angles C4'-P-C4' energy: -154.086 flat angles P-C4'-P energy: -107.232 tors. eta vs tors. theta energy: -184.908 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -2214.930689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2214.930689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2218.603749 (E_RNA) where: Base-Base interactions energy: -1536.421 where: short stacking energy: -629.911 Base-Backbone interact. energy: -0.644 local terms energy: -681.538330 where: bonds (distance) C4'-P energy: -122.033 bonds (distance) P-C4' energy: -141.187 flat angles C4'-P-C4' energy: -145.887 flat angles P-C4'-P energy: -96.250 tors. eta vs tors. theta energy: -176.182 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: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -2146.559675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2146.559675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2149.681553 (E_RNA) where: Base-Base interactions energy: -1517.514 where: short stacking energy: -606.617 Base-Backbone interact. energy: 2.995 local terms energy: -635.161790 where: bonds (distance) C4'-P energy: -132.513 bonds (distance) P-C4' energy: -122.309 flat angles C4'-P-C4' energy: -125.349 flat angles P-C4'-P energy: -89.988 tors. eta vs tors. theta energy: -165.003 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -2011.462255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.462255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.832565 (E_RNA) where: Base-Base interactions energy: -1407.930 where: short stacking energy: -582.830 Base-Backbone interact. energy: 0.870 local terms energy: -606.773274 where: bonds (distance) C4'-P energy: -125.394 bonds (distance) P-C4' energy: -111.488 flat angles C4'-P-C4' energy: -140.055 flat angles P-C4'-P energy: -76.906 tors. eta vs tors. theta energy: -152.930 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: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -1913.008898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.008898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.916800 (E_RNA) where: Base-Base interactions energy: -1334.488 where: short stacking energy: -557.495 Base-Backbone interact. energy: 0.287 local terms energy: -585.715939 where: bonds (distance) C4'-P energy: -121.411 bonds (distance) P-C4' energy: -110.504 flat angles C4'-P-C4' energy: -124.393 flat angles P-C4'-P energy: -78.069 tors. eta vs tors. theta energy: -151.340 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: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -1907.747718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.747718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.674463 (E_RNA) where: Base-Base interactions energy: -1341.790 where: short stacking energy: -531.034 Base-Backbone interact. energy: -0.661 local terms energy: -570.223053 where: bonds (distance) C4'-P energy: -113.999 bonds (distance) P-C4' energy: -113.396 flat angles C4'-P-C4' energy: -124.361 flat angles P-C4'-P energy: -77.561 tors. eta vs tors. theta energy: -140.905 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)