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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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/RNA-4f4b1245/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/RNA-4f4b1245/inputs/seq.fa: 1 curr_seq: _UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGGUAAUGAUGGCUUCAACAGUUUUAGAGCUAAAAGCACCGACUCGUGUUGAAGCCAUCAAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUUUUAAAAGCACCGACUCGGUGCCACUUUUUCAAGUUGAUAAC 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 168 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: 845 n_atoms_counter: 845 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _......(((((((((((((((..((.(.(((...))).).))..).)))))))))))))).((..((((.............)))).)).((((((((((((((((((((((((((((((((((((((()))))))))))))))))))))))))))))))))))))))_ nucl1: 30, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 30, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 29, chain1: 0, <---> nucl2: 35, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 29, chainIndex_2: 0, nuclIndex_2: 35 nucl1: 28, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 28, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 26, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 26, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 24, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 24, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 23, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 23, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 20, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 19, chain1: 0, <---> nucl2: 46, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 0, nuclIndex_2: 46 nucl1: 18, chain1: 0, <---> nucl2: 47, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 0, nuclIndex_2: 47 nucl1: 17, chain1: 0, <---> nucl2: 48, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 0, nuclIndex_2: 48 nucl1: 16, chain1: 0, <---> nucl2: 49, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 0, nuclIndex_2: 49 nucl1: 15, chain1: 0, <---> nucl2: 50, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 50 nucl1: 14, chain1: 0, <---> nucl2: 51, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 51 nucl1: 13, chain1: 0, <---> nucl2: 52, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 52 nucl1: 12, chain1: 0, <---> nucl2: 53, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 53 nucl1: 11, chain1: 0, <---> nucl2: 54, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 54 nucl1: 10, chain1: 0, <---> nucl2: 55, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 55 nucl1: 9, chain1: 0, <---> nucl2: 56, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 56 nucl1: 8, chain1: 0, <---> nucl2: 57, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 57 nucl1: 7, chain1: 0, <---> nucl2: 58, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 58 nucl1: 6, chain1: 0, <---> nucl2: 59, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 59 nucl1: 68, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 68, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 67, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 67, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 66, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 66, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 65, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 65, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 62, chain1: 0, <---> nucl2: 87, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 62, chainIndex_2: 0, nuclIndex_2: 87 nucl1: 61, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 88 nucl1: 128, chain1: 0, <---> nucl2: 129, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 128, chainIndex_2: 0, nuclIndex_2: 129 nucl1: 127, chain1: 0, <---> nucl2: 130, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 127, chainIndex_2: 0, nuclIndex_2: 130 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: 121, chain1: 0, <---> nucl2: 136, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 121, chainIndex_2: 0, nuclIndex_2: 136 nucl1: 120, chain1: 0, <---> nucl2: 137, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 120, chainIndex_2: 0, nuclIndex_2: 137 nucl1: 119, chain1: 0, <---> nucl2: 138, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 119, chainIndex_2: 0, nuclIndex_2: 138 nucl1: 118, chain1: 0, <---> nucl2: 139, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 118, chainIndex_2: 0, nuclIndex_2: 139 nucl1: 117, chain1: 0, <---> nucl2: 140, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 117, chainIndex_2: 0, nuclIndex_2: 140 nucl1: 116, chain1: 0, <---> nucl2: 141, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 116, chainIndex_2: 0, nuclIndex_2: 141 nucl1: 115, chain1: 0, <---> nucl2: 142, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 115, chainIndex_2: 0, nuclIndex_2: 142 nucl1: 114, chain1: 0, <---> nucl2: 143, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 114, chainIndex_2: 0, nuclIndex_2: 143 nucl1: 113, chain1: 0, <---> nucl2: 144, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 113, chainIndex_2: 0, nuclIndex_2: 144 nucl1: 112, chain1: 0, <---> nucl2: 145, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 112, chainIndex_2: 0, nuclIndex_2: 145 nucl1: 111, chain1: 0, <---> nucl2: 146, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 111, chainIndex_2: 0, nuclIndex_2: 146 nucl1: 110, chain1: 0, <---> nucl2: 147, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 110, chainIndex_2: 0, nuclIndex_2: 147 nucl1: 109, chain1: 0, <---> nucl2: 148, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 109, chainIndex_2: 0, nuclIndex_2: 148 nucl1: 108, chain1: 0, <---> nucl2: 149, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 108, chainIndex_2: 0, nuclIndex_2: 149 nucl1: 107, chain1: 0, <---> nucl2: 150, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 107, chainIndex_2: 0, nuclIndex_2: 150 nucl1: 106, chain1: 0, <---> nucl2: 151, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 106, chainIndex_2: 0, nuclIndex_2: 151 nucl1: 105, chain1: 0, <---> nucl2: 152, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 105, chainIndex_2: 0, nuclIndex_2: 152 nucl1: 104, chain1: 0, <---> nucl2: 153, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 104, chainIndex_2: 0, nuclIndex_2: 153 nucl1: 103, chain1: 0, <---> nucl2: 154, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 103, chainIndex_2: 0, nuclIndex_2: 154 nucl1: 102, chain1: 0, <---> nucl2: 155, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 102, chainIndex_2: 0, nuclIndex_2: 155 nucl1: 101, chain1: 0, <---> nucl2: 156, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 101, chainIndex_2: 0, nuclIndex_2: 156 nucl1: 100, chain1: 0, <---> nucl2: 157, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 100, chainIndex_2: 0, nuclIndex_2: 157 nucl1: 99, chain1: 0, <---> nucl2: 158, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 99, chainIndex_2: 0, nuclIndex_2: 158 nucl1: 98, chain1: 0, <---> nucl2: 159, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 98, chainIndex_2: 0, nuclIndex_2: 159 nucl1: 97, chain1: 0, <---> nucl2: 160, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 97, chainIndex_2: 0, nuclIndex_2: 160 nucl1: 96, chain1: 0, <---> nucl2: 161, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 96, chainIndex_2: 0, nuclIndex_2: 161 nucl1: 95, chain1: 0, <---> nucl2: 162, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 95, chainIndex_2: 0, nuclIndex_2: 162 nucl1: 94, chain1: 0, <---> nucl2: 163, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 94, chainIndex_2: 0, nuclIndex_2: 163 nucl1: 93, chain1: 0, <---> nucl2: 164, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 93, chainIndex_2: 0, nuclIndex_2: 164 nucl1: 92, chain1: 0, <---> nucl2: 165, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 92, chainIndex_2: 0, nuclIndex_2: 165 nucl1: 91, chain1: 0, <---> nucl2: 166, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 91, chainIndex_2: 0, nuclIndex_2: 166 nucl1: 90, chain1: 0, <---> nucl2: 167, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 90, chainIndex_2: 0, nuclIndex_2: 167 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 168.000000 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: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (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: 1 Temperature: 1.200000 Total energy: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (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: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 7323.149925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 7323.149925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.496505 (E_RNA) where: Base-Base interactions energy: -22.529 where: short stacking energy: -22.529 Base-Backbone interact. energy: -0.000 local terms energy: -653.967378 where: bonds (distance) C4'-P energy: -163.225 bonds (distance) P-C4' energy: -151.196 flat angles C4'-P-C4' energy: -123.350 flat angles P-C4'-P energy: -141.099 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 7999.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -1124.604338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.604338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.811157 (E_RNA) where: Base-Base interactions energy: -815.240 where: short stacking energy: -342.713 Base-Backbone interact. energy: -0.790 local terms energy: -478.781234 where: bonds (distance) C4'-P energy: -106.396 bonds (distance) P-C4' energy: -113.345 flat angles C4'-P-C4' energy: -101.982 flat angles P-C4'-P energy: -58.680 tors. eta vs tors. theta energy: -98.378 Dist. restrs. and SS energy: 170.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -945.190130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.190130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.163785 (E_RNA) where: Base-Base interactions energy: -679.509 where: short stacking energy: -295.086 Base-Backbone interact. energy: -3.117 local terms energy: -413.536977 where: bonds (distance) C4'-P energy: -94.231 bonds (distance) P-C4' energy: -95.924 flat angles C4'-P-C4' energy: -84.443 flat angles P-C4'-P energy: -70.932 tors. eta vs tors. theta energy: -68.007 Dist. restrs. and SS energy: 150.974 (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: 2 Temperature: 1.000000 Total energy: -1079.918683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.918683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.115428 (E_RNA) where: Base-Base interactions energy: -739.474 where: short stacking energy: -269.246 Base-Backbone interact. energy: 0.141 local terms energy: -396.782032 where: bonds (distance) C4'-P energy: -99.478 bonds (distance) P-C4' energy: -104.985 flat angles C4'-P-C4' energy: -91.561 flat angles P-C4'-P energy: -37.160 tors. eta vs tors. theta energy: -63.598 Dist. restrs. and SS energy: 56.197 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -1102.816265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.816265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1218.842645 (E_RNA) where: Base-Base interactions energy: -785.442 where: short stacking energy: -347.596 Base-Backbone interact. energy: -2.795 local terms energy: -430.606178 where: bonds (distance) C4'-P energy: -88.725 bonds (distance) P-C4' energy: -104.743 flat angles C4'-P-C4' energy: -93.472 flat angles P-C4'-P energy: -44.313 tors. eta vs tors. theta energy: -99.354 Dist. restrs. and SS energy: 116.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -1113.710985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.710985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1201.018423 (E_RNA) where: Base-Base interactions energy: -822.964 where: short stacking energy: -313.622 Base-Backbone interact. energy: -1.304 local terms energy: -376.750253 where: bonds (distance) C4'-P energy: -90.930 bonds (distance) P-C4' energy: -79.088 flat angles C4'-P-C4' energy: -88.491 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 87.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -1018.570067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.570067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.059836 (E_RNA) where: Base-Base interactions energy: -704.239 where: short stacking energy: -280.683 Base-Backbone interact. energy: -0.899 local terms energy: -375.921519 where: bonds (distance) C4'-P energy: -88.844 bonds (distance) P-C4' energy: -87.022 flat angles C4'-P-C4' energy: -75.614 flat angles P-C4'-P energy: -46.638 tors. eta vs tors. theta energy: -77.804 Dist. restrs. and SS energy: 62.490 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -953.416878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.416878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.966013 (E_RNA) where: Base-Base interactions energy: -649.647 where: short stacking energy: -248.008 Base-Backbone interact. energy: -2.516 local terms energy: -356.803145 where: bonds (distance) C4'-P energy: -87.362 bonds (distance) P-C4' energy: -91.826 flat angles C4'-P-C4' energy: -71.195 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -63.519 Dist. restrs. and SS energy: 55.549 (S_DIST_RNA) chem. 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: -915.030652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.030652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.987144 (E_RNA) where: Base-Base interactions energy: -707.770 where: short stacking energy: -279.077 Base-Backbone interact. energy: 3.382 local terms energy: -323.598535 where: bonds (distance) C4'-P energy: -79.429 bonds (distance) P-C4' energy: -81.338 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -36.833 tors. eta vs tors. theta energy: -60.901 Dist. restrs. and SS energy: 112.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -1063.520661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.520661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.924355 (E_RNA) where: Base-Base interactions energy: -744.611 where: short stacking energy: -283.363 Base-Backbone interact. energy: -1.968 local terms energy: -365.344940 where: bonds (distance) C4'-P energy: -97.344 bonds (distance) P-C4' energy: -82.697 flat angles C4'-P-C4' energy: -71.199 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -76.100 Dist. restrs. and SS energy: 48.404 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -903.636924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.636924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.074630 (E_RNA) where: Base-Base interactions energy: -633.961 where: short stacking energy: -231.084 Base-Backbone interact. energy: -2.698 local terms energy: -316.415472 where: bonds (distance) C4'-P energy: -69.752 bonds (distance) P-C4' energy: -81.740 flat angles C4'-P-C4' energy: -72.258 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 49.438 (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: 3 Temperature: 0.900000 Total energy: -1494.882291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.882291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.844041 (E_RNA) where: Base-Base interactions energy: -1045.596 where: short stacking energy: -403.600 Base-Backbone interact. energy: 0.096 local terms energy: -469.343697 where: bonds (distance) C4'-P energy: -93.962 bonds (distance) P-C4' energy: -105.726 flat angles C4'-P-C4' energy: -94.343 flat angles P-C4'-P energy: -61.958 tors. eta vs tors. theta energy: -113.354 Dist. restrs. and SS energy: 19.962 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -1336.108487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1336.108487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1362.832894 (E_RNA) where: Base-Base interactions energy: -951.970 where: short stacking energy: -349.058 Base-Backbone interact. energy: -2.139 local terms energy: -408.723893 where: bonds (distance) C4'-P energy: -93.413 bonds (distance) P-C4' energy: -101.822 flat angles C4'-P-C4' energy: -85.503 flat angles P-C4'-P energy: -40.938 tors. eta vs tors. theta energy: -87.048 Dist. restrs. and SS energy: 26.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -1208.000254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1208.000254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1247.806041 (E_RNA) where: Base-Base interactions energy: -835.833 where: short stacking energy: -333.782 Base-Backbone interact. energy: -2.166 local terms energy: -409.807628 where: bonds (distance) C4'-P energy: -96.060 bonds (distance) P-C4' energy: -93.715 flat angles C4'-P-C4' energy: -92.298 flat angles P-C4'-P energy: -46.743 tors. eta vs tors. theta energy: -80.992 Dist. restrs. and SS energy: 39.806 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -1417.940576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1417.940576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.227295 (E_RNA) where: Base-Base interactions energy: -1000.855 where: short stacking energy: -392.820 Base-Backbone interact. energy: -0.350 local terms energy: -454.021729 where: bonds (distance) C4'-P energy: -87.916 bonds (distance) P-C4' energy: -99.060 flat angles C4'-P-C4' energy: -100.270 flat angles P-C4'-P energy: -64.926 tors. eta vs tors. theta energy: -101.849 Dist. restrs. and SS energy: 37.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -1256.372694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1256.372694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1294.742489 (E_RNA) where: Base-Base interactions energy: -889.130 where: short stacking energy: -344.646 Base-Backbone interact. energy: -1.197 local terms energy: -404.415653 where: bonds (distance) C4'-P energy: -85.357 bonds (distance) P-C4' energy: -91.561 flat angles C4'-P-C4' energy: -96.944 flat angles P-C4'-P energy: -54.522 tors. eta vs tors. theta energy: -76.032 Dist. restrs. and SS energy: 38.370 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -1247.618860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1247.618860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1276.767129 (E_RNA) where: Base-Base interactions energy: -891.565 where: short stacking energy: -324.994 Base-Backbone interact. energy: -2.206 local terms energy: -382.996335 where: bonds (distance) C4'-P energy: -68.166 bonds (distance) P-C4' energy: -81.830 flat angles C4'-P-C4' energy: -93.673 flat angles P-C4'-P energy: -57.634 tors. eta vs tors. theta energy: -81.694 Dist. restrs. and SS energy: 29.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -1172.659773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1172.659773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1216.480567 (E_RNA) where: Base-Base interactions energy: -842.309 where: short stacking energy: -314.339 Base-Backbone interact. energy: -2.619 local terms energy: -371.552520 where: bonds (distance) C4'-P energy: -84.260 bonds (distance) P-C4' energy: -89.612 flat angles C4'-P-C4' energy: -91.445 flat angles P-C4'-P energy: -33.994 tors. eta vs tors. theta energy: -72.242 Dist. restrs. and SS energy: 43.821 (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: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -1351.426036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.426036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1381.045781 (E_RNA) where: Base-Base interactions energy: -963.011 where: short stacking energy: -343.531 Base-Backbone interact. energy: -1.075 local terms energy: -416.960558 where: bonds (distance) C4'-P energy: -90.330 bonds (distance) P-C4' energy: -66.148 flat angles C4'-P-C4' energy: -86.778 flat angles P-C4'-P energy: -64.868 tors. eta vs tors. theta energy: -108.837 Dist. restrs. and SS energy: 29.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -1066.412313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.412313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.096713 (E_RNA) where: Base-Base interactions energy: -750.043 where: short stacking energy: -301.759 Base-Backbone interact. energy: 1.258 local terms energy: -381.311134 where: bonds (distance) C4'-P energy: -84.156 bonds (distance) P-C4' energy: -99.214 flat angles C4'-P-C4' energy: -78.224 flat angles P-C4'-P energy: -56.556 tors. eta vs tors. theta energy: -63.162 Dist. restrs. and SS energy: 63.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -1008.463292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.463292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.704198 (E_RNA) where: Base-Base interactions energy: -724.116 where: short stacking energy: -324.258 Base-Backbone interact. energy: 1.394 local terms energy: -340.981753 where: bonds (distance) C4'-P energy: -77.289 bonds (distance) P-C4' energy: -71.647 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -51.310 tors. eta vs tors. theta energy: -80.450 Dist. restrs. and SS energy: 55.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -1607.774497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.774497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.877776 (E_RNA) where: Base-Base interactions energy: -1133.856 where: short stacking energy: -425.309 Base-Backbone interact. energy: -0.015 local terms energy: -492.006241 where: bonds (distance) C4'-P energy: -97.820 bonds (distance) P-C4' energy: -96.902 flat angles C4'-P-C4' energy: -111.526 flat angles P-C4'-P energy: -66.642 tors. eta vs tors. theta energy: -119.116 Dist. restrs. and SS energy: 18.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -1400.560712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.560712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1424.649703 (E_RNA) where: Base-Base interactions energy: -956.909 where: short stacking energy: -356.104 Base-Backbone interact. energy: -1.216 local terms energy: -466.524432 where: bonds (distance) C4'-P energy: -100.058 bonds (distance) P-C4' energy: -96.193 flat angles C4'-P-C4' energy: -112.823 flat angles P-C4'-P energy: -63.173 tors. eta vs tors. theta energy: -94.278 Dist. restrs. and SS energy: 24.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -1501.947651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.947651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.054682 (E_RNA) where: Base-Base interactions energy: -1085.524 where: short stacking energy: -422.882 Base-Backbone interact. energy: -0.382 local terms energy: -440.148516 where: bonds (distance) C4'-P energy: -89.602 bonds (distance) P-C4' energy: -94.650 flat angles C4'-P-C4' energy: -105.542 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -106.809 Dist. restrs. and SS energy: 24.107 (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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -1272.565573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1272.565573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1302.541635 (E_RNA) where: Base-Base interactions energy: -876.671 where: short stacking energy: -334.829 Base-Backbone interact. energy: -1.497 local terms energy: -424.373630 where: bonds (distance) C4'-P energy: -97.663 bonds (distance) P-C4' energy: -99.692 flat angles C4'-P-C4' energy: -93.321 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -85.532 Dist. restrs. and SS energy: 29.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -1416.777809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1416.777809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1450.049251 (E_RNA) where: Base-Base interactions energy: -1039.810 where: short stacking energy: -382.239 Base-Backbone interact. energy: -0.652 local terms energy: -409.587494 where: bonds (distance) C4'-P energy: -94.596 bonds (distance) P-C4' energy: -85.871 flat angles C4'-P-C4' energy: -85.905 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -100.776 Dist. restrs. and SS energy: 33.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -1294.930464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1294.930464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1317.153946 (E_RNA) where: Base-Base interactions energy: -921.929 where: short stacking energy: -347.045 Base-Backbone interact. energy: -1.233 local terms energy: -393.992006 where: bonds (distance) C4'-P energy: -85.685 bonds (distance) P-C4' energy: -88.693 flat angles C4'-P-C4' energy: -85.138 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -89.955 Dist. restrs. and SS energy: 22.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -1435.765622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1435.765622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1456.509248 (E_RNA) where: Base-Base interactions energy: -1043.275 where: short stacking energy: -390.356 Base-Backbone interact. energy: 0.587 local terms energy: -413.821382 where: bonds (distance) C4'-P energy: -86.747 bonds (distance) P-C4' energy: -89.483 flat angles C4'-P-C4' energy: -77.705 flat angles P-C4'-P energy: -48.743 tors. eta vs tors. theta energy: -111.143 Dist. restrs. and SS energy: 20.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -1178.308338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1178.308338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1213.695441 (E_RNA) where: Base-Base interactions energy: -839.307 where: short stacking energy: -305.191 Base-Backbone interact. energy: -1.134 local terms energy: -373.254565 where: bonds (distance) C4'-P energy: -81.997 bonds (distance) P-C4' energy: -78.153 flat angles C4'-P-C4' energy: -100.841 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -72.881 Dist. restrs. and SS energy: 35.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -1176.202541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1176.202541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1219.359608 (E_RNA) where: Base-Base interactions energy: -830.231 where: short stacking energy: -311.554 Base-Backbone interact. energy: -3.597 local terms energy: -385.532315 where: bonds (distance) C4'-P energy: -69.431 bonds (distance) P-C4' energy: -96.869 flat angles C4'-P-C4' energy: -80.592 flat angles P-C4'-P energy: -58.852 tors. eta vs tors. theta energy: -79.789 Dist. restrs. and SS energy: 43.157 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -1154.080120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.080120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1191.383489 (E_RNA) where: Base-Base interactions energy: -836.950 where: short stacking energy: -308.142 Base-Backbone interact. energy: -1.928 local terms energy: -352.506099 where: bonds (distance) C4'-P energy: -74.907 bonds (distance) P-C4' energy: -75.921 flat angles C4'-P-C4' energy: -73.485 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -80.935 Dist. restrs. and SS energy: 37.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -1635.764696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.764696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.616124 (E_RNA) where: Base-Base interactions energy: -1160.645 where: short stacking energy: -432.956 Base-Backbone interact. energy: -0.094 local terms energy: -487.876353 where: bonds (distance) C4'-P energy: -103.362 bonds (distance) P-C4' energy: -88.719 flat angles C4'-P-C4' energy: -106.549 flat angles P-C4'-P energy: -69.383 tors. eta vs tors. theta energy: -119.865 Dist. restrs. and SS energy: 12.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -1643.443684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.443684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.281310 (E_RNA) where: Base-Base interactions energy: -1194.301 where: short stacking energy: -442.577 Base-Backbone interact. energy: 0.325 local terms energy: -463.305460 where: bonds (distance) C4'-P energy: -101.808 bonds (distance) P-C4' energy: -100.594 flat angles C4'-P-C4' energy: -102.699 flat angles P-C4'-P energy: -47.830 tors. eta vs tors. theta energy: -110.375 Dist. restrs. and SS energy: 13.838 (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: 5 Temperature: 1.000000 Total energy: -1377.589999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1377.589999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.878180 (E_RNA) where: Base-Base interactions energy: -955.341 where: short stacking energy: -314.994 Base-Backbone interact. energy: -4.808 local terms energy: -440.729239 where: bonds (distance) C4'-P energy: -95.763 bonds (distance) P-C4' energy: -111.668 flat angles C4'-P-C4' energy: -91.082 flat angles P-C4'-P energy: -67.474 tors. eta vs tors. theta energy: -74.742 Dist. restrs. and SS energy: 23.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -1499.838938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.838938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.049984 (E_RNA) where: Base-Base interactions energy: -1080.507 where: short stacking energy: -426.282 Base-Backbone interact. energy: 1.727 local terms energy: -453.270109 where: bonds (distance) C4'-P energy: -95.734 bonds (distance) P-C4' energy: -91.080 flat angles C4'-P-C4' energy: -92.871 flat angles P-C4'-P energy: -63.270 tors. eta vs tors. theta energy: -110.315 Dist. restrs. and SS energy: 32.211 (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: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -1231.358072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1231.358072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1260.055799 (E_RNA) where: Base-Base interactions energy: -869.266 where: short stacking energy: -320.873 Base-Backbone interact. energy: -0.787 local terms energy: -390.002939 where: bonds (distance) C4'-P energy: -91.425 bonds (distance) P-C4' energy: -84.164 flat angles C4'-P-C4' energy: -97.647 flat angles P-C4'-P energy: -35.504 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: 28.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -1483.262185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.262185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1498.471812 (E_RNA) where: Base-Base interactions energy: -1043.717 where: short stacking energy: -393.626 Base-Backbone interact. energy: -3.343 local terms energy: -451.411411 where: bonds (distance) C4'-P energy: -83.378 bonds (distance) P-C4' energy: -94.388 flat angles C4'-P-C4' energy: -76.798 flat angles P-C4'-P energy: -74.744 tors. eta vs tors. theta energy: -122.104 Dist. restrs. and SS energy: 15.210 (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: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -1313.899324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1313.899324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1339.144236 (E_RNA) where: Base-Base interactions energy: -918.616 where: short stacking energy: -352.739 Base-Backbone interact. energy: 0.853 local terms energy: -421.380935 where: bonds (distance) C4'-P energy: -98.807 bonds (distance) P-C4' energy: -84.353 flat angles C4'-P-C4' energy: -87.655 flat angles P-C4'-P energy: -47.982 tors. eta vs tors. theta energy: -102.584 Dist. restrs. and SS energy: 25.245 (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: 6 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -1241.782035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.782035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1274.842541 (E_RNA) where: Base-Base interactions energy: -902.600 where: short stacking energy: -329.123 Base-Backbone interact. energy: 2.589 local terms energy: -374.831858 where: bonds (distance) C4'-P energy: -77.219 bonds (distance) P-C4' energy: -97.240 flat angles C4'-P-C4' energy: -92.820 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -82.635 Dist. restrs. and SS energy: 33.061 (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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -1156.219126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.219126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1210.792431 (E_RNA) where: Base-Base interactions energy: -845.739 where: short stacking energy: -321.465 Base-Backbone interact. energy: 7.243 local terms energy: -372.297051 where: bonds (distance) C4'-P energy: -72.888 bonds (distance) P-C4' energy: -93.394 flat angles C4'-P-C4' energy: -77.602 flat angles P-C4'-P energy: -63.094 tors. eta vs tors. theta energy: -65.318 Dist. restrs. and SS energy: 54.573 (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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -1259.027283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1259.027283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.065904 (E_RNA) where: Base-Base interactions energy: -907.500 where: short stacking energy: -378.556 Base-Backbone interact. energy: 1.639 local terms energy: -404.204915 where: bonds (distance) C4'-P energy: -90.757 bonds (distance) P-C4' energy: -81.071 flat angles C4'-P-C4' energy: -89.514 flat angles P-C4'-P energy: -50.887 tors. eta vs tors. theta energy: -91.976 Dist. restrs. and SS energy: 51.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -1742.721396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.721396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.699304 (E_RNA) where: Base-Base interactions energy: -1253.148 where: short stacking energy: -477.317 Base-Backbone interact. energy: -0.608 local terms energy: -499.942852 where: bonds (distance) C4'-P energy: -101.719 bonds (distance) P-C4' energy: -105.266 flat angles C4'-P-C4' energy: -104.494 flat angles P-C4'-P energy: -64.136 tors. eta vs tors. theta energy: -124.328 Dist. restrs. and SS energy: 10.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -1592.745777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.745777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.700016 (E_RNA) where: Base-Base interactions energy: -1114.935 where: short stacking energy: -408.072 Base-Backbone interact. energy: -1.777 local terms energy: -492.988602 where: bonds (distance) C4'-P energy: -99.259 bonds (distance) P-C4' energy: -95.350 flat angles C4'-P-C4' energy: -108.451 flat angles P-C4'-P energy: -69.178 tors. eta vs tors. theta energy: -120.750 Dist. restrs. and SS energy: 16.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -1587.231261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.231261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.761008 (E_RNA) where: Base-Base interactions energy: -1129.318 where: short stacking energy: -424.540 Base-Backbone interact. energy: -2.262 local terms energy: -479.180896 where: bonds (distance) C4'-P energy: -95.833 bonds (distance) P-C4' energy: -102.897 flat angles C4'-P-C4' energy: -99.505 flat angles P-C4'-P energy: -68.468 tors. eta vs tors. theta energy: -112.479 Dist. restrs. and SS energy: 23.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -1358.945258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1358.945258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1396.212464 (E_RNA) where: Base-Base interactions energy: -978.930 where: short stacking energy: -385.629 Base-Backbone interact. energy: 0.108 local terms energy: -417.389977 where: bonds (distance) C4'-P energy: -93.267 bonds (distance) P-C4' energy: -90.149 flat angles C4'-P-C4' energy: -95.881 flat angles P-C4'-P energy: -42.006 tors. eta vs tors. theta energy: -96.087 Dist. restrs. and SS energy: 37.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -1702.252619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.252619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.422342 (E_RNA) where: Base-Base interactions energy: -1200.531 where: short stacking energy: -461.112 Base-Backbone interact. energy: -0.984 local terms energy: -510.907303 where: bonds (distance) C4'-P energy: -101.157 bonds (distance) P-C4' energy: -101.367 flat angles C4'-P-C4' energy: -106.106 flat angles P-C4'-P energy: -75.633 tors. eta vs tors. theta energy: -126.645 Dist. restrs. and SS energy: 10.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -1239.461832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1239.461832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.879320 (E_RNA) where: Base-Base interactions energy: -851.618 where: short stacking energy: -312.859 Base-Backbone interact. energy: -0.525 local terms energy: -420.736366 where: bonds (distance) C4'-P energy: -101.218 bonds (distance) P-C4' energy: -99.040 flat angles C4'-P-C4' energy: -88.568 flat angles P-C4'-P energy: -61.511 tors. eta vs tors. theta energy: -70.399 Dist. restrs. and SS energy: 33.417 (S_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: 6 Temperature: 1.200000 Total energy: -1347.692353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1347.692353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1368.777192 (E_RNA) where: Base-Base interactions energy: -962.043 where: short stacking energy: -355.814 Base-Backbone interact. energy: 0.704 local terms energy: -407.438288 where: bonds (distance) C4'-P energy: -71.572 bonds (distance) P-C4' energy: -93.146 flat angles C4'-P-C4' energy: -105.853 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -93.033 Dist. restrs. and SS energy: 21.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -1306.336931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1306.336931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1346.561854 (E_RNA) where: Base-Base interactions energy: -928.804 where: short stacking energy: -358.533 Base-Backbone interact. energy: -0.347 local terms energy: -417.410246 where: bonds (distance) C4'-P energy: -86.556 bonds (distance) P-C4' energy: -79.584 flat angles C4'-P-C4' energy: -103.263 flat angles P-C4'-P energy: -47.823 tors. eta vs tors. theta energy: -100.184 Dist. restrs. and SS energy: 40.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -1331.189786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.189786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1352.459711 (E_RNA) where: Base-Base interactions energy: -965.976 where: short stacking energy: -368.513 Base-Backbone interact. energy: -3.042 local terms energy: -383.441765 where: bonds (distance) C4'-P energy: -64.473 bonds (distance) P-C4' energy: -75.694 flat angles C4'-P-C4' energy: -86.314 flat angles P-C4'-P energy: -58.930 tors. eta vs tors. theta energy: -98.031 Dist. restrs. and SS energy: 21.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -1203.007553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1203.007553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1240.720602 (E_RNA) where: Base-Base interactions energy: -884.043 where: short stacking energy: -315.415 Base-Backbone interact. energy: -2.697 local terms energy: -353.980793 where: bonds (distance) C4'-P energy: -72.776 bonds (distance) P-C4' energy: -64.797 flat angles C4'-P-C4' energy: -65.170 flat angles P-C4'-P energy: -56.696 tors. eta vs tors. theta energy: -94.542 Dist. restrs. and SS energy: 37.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -1751.538113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.538113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.241369 (E_RNA) where: Base-Base interactions energy: -1254.823 where: short stacking energy: -485.977 Base-Backbone interact. energy: -1.800 local terms energy: -515.617949 where: bonds (distance) C4'-P energy: -109.675 bonds (distance) P-C4' energy: -99.087 flat angles C4'-P-C4' energy: -113.769 flat angles P-C4'-P energy: -63.659 tors. eta vs tors. theta energy: -129.428 Dist. restrs. and SS energy: 20.703 (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: 1 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -1678.698360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.698360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.336978 (E_RNA) where: Base-Base interactions energy: -1187.239 where: short stacking energy: -443.053 Base-Backbone interact. energy: 1.024 local terms energy: -515.121362 where: bonds (distance) C4'-P energy: -100.037 bonds (distance) P-C4' energy: -109.546 flat angles C4'-P-C4' energy: -121.886 flat angles P-C4'-P energy: -71.552 tors. eta vs tors. theta energy: -112.100 Dist. restrs. and SS energy: 22.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -1605.938201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.938201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.874027 (E_RNA) where: Base-Base interactions energy: -1149.148 where: short stacking energy: -467.065 Base-Backbone interact. energy: -2.352 local terms energy: -478.374371 where: bonds (distance) C4'-P energy: -97.329 bonds (distance) P-C4' energy: -92.346 flat angles C4'-P-C4' energy: -102.563 flat angles P-C4'-P energy: -67.243 tors. eta vs tors. theta energy: -118.893 Dist. restrs. and SS energy: 23.936 (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: 9 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -1682.746895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.746895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.033308 (E_RNA) where: Base-Base interactions energy: -1204.956 where: short stacking energy: -484.564 Base-Backbone interact. energy: -1.303 local terms energy: -495.774491 where: bonds (distance) C4'-P energy: -83.664 bonds (distance) P-C4' energy: -89.178 flat angles C4'-P-C4' energy: -104.877 flat angles P-C4'-P energy: -72.756 tors. eta vs tors. theta energy: -145.300 Dist. restrs. and SS energy: 19.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -1350.398708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.398708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1374.961373 (E_RNA) where: Base-Base interactions energy: -964.894 where: short stacking energy: -340.598 Base-Backbone interact. energy: -1.230 local terms energy: -408.837461 where: bonds (distance) C4'-P energy: -87.975 bonds (distance) P-C4' energy: -96.115 flat angles C4'-P-C4' energy: -83.627 flat angles P-C4'-P energy: -45.952 tors. eta vs tors. theta energy: -95.167 Dist. restrs. and SS energy: 24.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -1428.457902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1428.457902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1451.205248 (E_RNA) where: Base-Base interactions energy: -1036.670 where: short stacking energy: -391.426 Base-Backbone interact. energy: 3.281 local terms energy: -417.816883 where: bonds (distance) C4'-P energy: -76.366 bonds (distance) P-C4' energy: -86.760 flat angles C4'-P-C4' energy: -91.006 flat angles P-C4'-P energy: -55.062 tors. eta vs tors. theta energy: -108.622 Dist. restrs. and SS energy: 22.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -1236.316831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1236.316831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1272.881436 (E_RNA) where: Base-Base interactions energy: -870.255 where: short stacking energy: -330.422 Base-Backbone interact. energy: -1.755 local terms energy: -400.871569 where: bonds (distance) C4'-P energy: -81.426 bonds (distance) P-C4' energy: -97.537 flat angles C4'-P-C4' energy: -82.180 flat angles P-C4'-P energy: -61.292 tors. eta vs tors. theta energy: -78.437 Dist. restrs. and SS energy: 36.565 (S_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: -1400.679483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1400.679483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.897159 (E_RNA) where: Base-Base interactions energy: -995.456 where: short stacking energy: -400.553 Base-Backbone interact. energy: 3.609 local terms energy: -439.049488 where: bonds (distance) C4'-P energy: -79.877 bonds (distance) P-C4' energy: -97.292 flat angles C4'-P-C4' energy: -89.050 flat angles P-C4'-P energy: -50.771 tors. eta vs tors. theta energy: -122.060 Dist. restrs. and SS energy: 30.218 (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: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -1278.663016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.663016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1312.461319 (E_RNA) where: Base-Base interactions energy: -915.881 where: short stacking energy: -367.881 Base-Backbone interact. energy: 3.360 local terms energy: -399.939834 where: bonds (distance) C4'-P energy: -69.724 bonds (distance) P-C4' energy: -87.193 flat angles C4'-P-C4' energy: -95.137 flat angles P-C4'-P energy: -50.377 tors. eta vs tors. theta energy: -97.509 Dist. restrs. and SS energy: 33.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -1280.370552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1280.370552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1313.166580 (E_RNA) where: Base-Base interactions energy: -924.372 where: short stacking energy: -358.576 Base-Backbone interact. energy: -1.219 local terms energy: -387.575820 where: bonds (distance) C4'-P energy: -83.251 bonds (distance) P-C4' energy: -81.655 flat angles C4'-P-C4' energy: -75.765 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -93.949 Dist. restrs. and SS energy: 32.796 (S_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: 8 Temperature: 0.900000 Total energy: -1780.643532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.643532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.777115 (E_RNA) where: Base-Base interactions energy: -1273.472 where: short stacking energy: -481.167 Base-Backbone interact. energy: -0.619 local terms energy: -518.685700 where: bonds (distance) C4'-P energy: -101.526 bonds (distance) P-C4' energy: -98.293 flat angles C4'-P-C4' energy: -110.016 flat angles P-C4'-P energy: -78.140 tors. eta vs tors. theta energy: -130.711 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -1618.594088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.594088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.936664 (E_RNA) where: Base-Base interactions energy: -1150.401 where: short stacking energy: -446.413 Base-Backbone interact. energy: -2.025 local terms energy: -485.509986 where: bonds (distance) C4'-P energy: -92.117 bonds (distance) P-C4' energy: -95.422 flat angles C4'-P-C4' energy: -97.059 flat angles P-C4'-P energy: -74.813 tors. eta vs tors. theta energy: -126.098 Dist. restrs. and SS energy: 19.343 (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: 9 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -1738.408261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.408261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.664335 (E_RNA) where: Base-Base interactions energy: -1253.406 where: short stacking energy: -483.420 Base-Backbone interact. energy: -1.509 local terms energy: -498.748683 where: bonds (distance) C4'-P energy: -88.924 bonds (distance) P-C4' energy: -103.675 flat angles C4'-P-C4' energy: -91.073 flat angles P-C4'-P energy: -75.377 tors. eta vs tors. theta energy: -139.700 Dist. restrs. and SS energy: 15.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -1615.418020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.418020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.471136 (E_RNA) where: Base-Base interactions energy: -1177.122 where: short stacking energy: -439.495 Base-Backbone interact. energy: 1.488 local terms energy: -454.837632 where: bonds (distance) C4'-P energy: -81.617 bonds (distance) P-C4' energy: -93.436 flat angles C4'-P-C4' energy: -97.303 flat angles P-C4'-P energy: -60.236 tors. eta vs tors. theta energy: -122.246 Dist. restrs. and SS energy: 15.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -1549.186590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.186590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.413651 (E_RNA) where: Base-Base interactions energy: -1100.867 where: short stacking energy: -431.816 Base-Backbone interact. energy: -2.947 local terms energy: -467.599811 where: bonds (distance) C4'-P energy: -94.057 bonds (distance) P-C4' energy: -104.783 flat angles C4'-P-C4' energy: -97.053 flat angles P-C4'-P energy: -47.984 tors. eta vs tors. theta energy: -123.723 Dist. restrs. and SS energy: 22.227 (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: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -1333.286558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1333.286558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1369.452667 (E_RNA) where: Base-Base interactions energy: -957.930 where: short stacking energy: -389.842 Base-Backbone interact. energy: 1.991 local terms energy: -413.513450 where: bonds (distance) C4'-P energy: -90.796 bonds (distance) P-C4' energy: -94.238 flat angles C4'-P-C4' energy: -78.826 flat angles P-C4'-P energy: -48.494 tors. eta vs tors. theta energy: -101.159 Dist. restrs. and SS energy: 36.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -1473.526656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1473.526656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1496.852665 (E_RNA) where: Base-Base interactions energy: -1063.924 where: short stacking energy: -408.655 Base-Backbone interact. energy: -1.169 local terms energy: -431.759979 where: bonds (distance) C4'-P energy: -80.411 bonds (distance) P-C4' energy: -90.303 flat angles C4'-P-C4' energy: -82.773 flat angles P-C4'-P energy: -60.345 tors. eta vs tors. theta energy: -117.927 Dist. restrs. and SS energy: 23.326 (S_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: 8 Temperature: 1.250000 Total energy: -1278.874888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1278.874888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1308.388764 (E_RNA) where: Base-Base interactions energy: -950.268 where: short stacking energy: -370.998 Base-Backbone interact. energy: 2.433 local terms energy: -360.553193 where: bonds (distance) C4'-P energy: -79.314 bonds (distance) P-C4' energy: -77.242 flat angles C4'-P-C4' energy: -71.953 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -87.710 Dist. restrs. and SS energy: 29.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -1351.591296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1351.591296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1380.737560 (E_RNA) where: Base-Base interactions energy: -992.328 where: short stacking energy: -368.339 Base-Backbone interact. energy: 2.130 local terms energy: -390.539962 where: bonds (distance) C4'-P energy: -71.798 bonds (distance) P-C4' energy: -79.362 flat angles C4'-P-C4' energy: -94.544 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -93.162 Dist. restrs. and SS energy: 29.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -1241.179234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1241.179234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1271.958429 (E_RNA) where: Base-Base interactions energy: -911.596 where: short stacking energy: -340.327 Base-Backbone interact. energy: 4.458 local terms energy: -364.820738 where: bonds (distance) C4'-P energy: -64.715 bonds (distance) P-C4' energy: -86.325 flat angles C4'-P-C4' energy: -90.938 flat angles P-C4'-P energy: -33.627 tors. eta vs tors. theta energy: -89.216 Dist. restrs. and SS energy: 30.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1791.744636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.744636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.032587 (E_RNA) where: Base-Base interactions energy: -1282.748 where: short stacking energy: -510.683 Base-Backbone interact. energy: -1.195 local terms energy: -523.089232 where: bonds (distance) C4'-P energy: -94.393 bonds (distance) P-C4' energy: -111.041 flat angles C4'-P-C4' energy: -115.946 flat angles P-C4'-P energy: -67.817 tors. eta vs tors. theta energy: -133.893 Dist. restrs. and SS energy: 15.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1821.225052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.225052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.260764 (E_RNA) where: Base-Base interactions energy: -1300.884 where: short stacking energy: -503.844 Base-Backbone interact. energy: -3.093 local terms energy: -529.284466 where: bonds (distance) C4'-P energy: -111.557 bonds (distance) P-C4' energy: -100.258 flat angles C4'-P-C4' energy: -101.820 flat angles P-C4'-P energy: -69.496 tors. eta vs tors. theta energy: -146.153 Dist. restrs. and SS energy: 12.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -1633.170213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.170213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.406433 (E_RNA) where: Base-Base interactions energy: -1159.450 where: short stacking energy: -431.792 Base-Backbone interact. energy: 0.879 local terms energy: -485.834977 where: bonds (distance) C4'-P energy: -98.621 bonds (distance) P-C4' energy: -95.909 flat angles C4'-P-C4' energy: -94.777 flat angles P-C4'-P energy: -64.592 tors. eta vs tors. theta energy: -131.936 Dist. restrs. and SS energy: 11.236 (S_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: 9 Temperature: 1.050000 Total energy: -1608.485231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.485231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.140537 (E_RNA) where: Base-Base interactions energy: -1146.810 where: short stacking energy: -444.564 Base-Backbone interact. energy: 1.019 local terms energy: -477.349529 where: bonds (distance) C4'-P energy: -89.202 bonds (distance) P-C4' energy: -87.998 flat angles C4'-P-C4' energy: -111.010 flat angles P-C4'-P energy: -61.732 tors. eta vs tors. theta energy: -127.408 Dist. restrs. and SS energy: 14.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -1548.452607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.452607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.765976 (E_RNA) where: Base-Base interactions energy: -1127.242 where: short stacking energy: -446.936 Base-Backbone interact. energy: 12.944 local terms energy: -455.467276 where: bonds (distance) C4'-P energy: -87.439 bonds (distance) P-C4' energy: -88.774 flat angles C4'-P-C4' energy: -104.768 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -126.406 Dist. restrs. and SS energy: 21.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -1602.781626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.781626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.104324 (E_RNA) where: Base-Base interactions energy: -1138.673 where: short stacking energy: -445.271 Base-Backbone interact. energy: 2.377 local terms energy: -484.808340 where: bonds (distance) C4'-P energy: -94.138 bonds (distance) P-C4' energy: -103.065 flat angles C4'-P-C4' energy: -88.327 flat angles P-C4'-P energy: -63.730 tors. eta vs tors. theta energy: -135.549 Dist. restrs. and SS energy: 18.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -1359.630154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1359.630154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.148900 (E_RNA) where: Base-Base interactions energy: -994.360 where: short stacking energy: -384.084 Base-Backbone interact. energy: 0.941 local terms energy: -401.729793 where: bonds (distance) C4'-P energy: -81.384 bonds (distance) P-C4' energy: -93.184 flat angles C4'-P-C4' energy: -83.224 flat angles P-C4'-P energy: -61.802 tors. eta vs tors. theta energy: -82.136 Dist. restrs. and SS energy: 35.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -1442.701969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1442.701969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1472.301352 (E_RNA) where: Base-Base interactions energy: -1054.676 where: short stacking energy: -395.325 Base-Backbone interact. energy: 1.784 local terms energy: -419.409302 where: bonds (distance) C4'-P energy: -78.744 bonds (distance) P-C4' energy: -83.754 flat angles C4'-P-C4' energy: -95.492 flat angles P-C4'-P energy: -59.625 tors. eta vs tors. theta energy: -101.795 Dist. restrs. and SS energy: 29.599 (S_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: 9 Temperature: 1.300000 Total energy: -1249.019570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1249.019570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1285.012150 (E_RNA) where: Base-Base interactions energy: -907.064 where: short stacking energy: -368.663 Base-Backbone interact. energy: -0.679 local terms energy: -377.269144 where: bonds (distance) C4'-P energy: -80.882 bonds (distance) P-C4' energy: -72.240 flat angles C4'-P-C4' energy: -95.757 flat angles P-C4'-P energy: -37.009 tors. eta vs tors. theta energy: -91.380 Dist. restrs. and SS energy: 35.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -1275.791927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1275.791927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1310.247347 (E_RNA) where: Base-Base interactions energy: -914.378 where: short stacking energy: -362.627 Base-Backbone interact. energy: -1.416 local terms energy: -394.453283 where: bonds (distance) C4'-P energy: -86.123 bonds (distance) P-C4' energy: -68.179 flat angles C4'-P-C4' energy: -92.725 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -103.066 Dist. restrs. and SS energy: 34.455 (S_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: 10 Temperature: 0.900000 Total energy: -1788.441306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.441306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.363966 (E_RNA) where: Base-Base interactions energy: -1284.384 where: short stacking energy: -490.318 Base-Backbone interact. energy: -0.743 local terms energy: -511.237417 where: bonds (distance) C4'-P energy: -107.874 bonds (distance) P-C4' energy: -111.136 flat angles C4'-P-C4' energy: -100.814 flat angles P-C4'-P energy: -65.955 tors. eta vs tors. theta energy: -125.459 Dist. restrs. and SS energy: 7.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -1809.039254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.039254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.362325 (E_RNA) where: Base-Base interactions energy: -1292.047 where: short stacking energy: -502.660 Base-Backbone interact. energy: 0.744 local terms energy: -531.059324 where: bonds (distance) C4'-P energy: -101.881 bonds (distance) P-C4' energy: -96.248 flat angles C4'-P-C4' energy: -113.910 flat angles P-C4'-P energy: -78.849 tors. eta vs tors. theta energy: -140.170 Dist. restrs. and SS energy: 13.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -1694.996501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.996501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.261930 (E_RNA) where: Base-Base interactions energy: -1194.218 where: short stacking energy: -469.471 Base-Backbone interact. energy: 0.549 local terms energy: -517.592883 where: bonds (distance) C4'-P energy: -103.473 bonds (distance) P-C4' energy: -98.192 flat angles C4'-P-C4' energy: -116.677 flat angles P-C4'-P energy: -69.331 tors. eta vs tors. theta energy: -129.920 Dist. restrs. and SS energy: 16.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -1625.034485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.034485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.571555 (E_RNA) where: Base-Base interactions energy: -1162.122 where: short stacking energy: -432.403 Base-Backbone interact. energy: 0.281 local terms energy: -476.730335 where: bonds (distance) C4'-P energy: -87.350 bonds (distance) P-C4' energy: -93.967 flat angles C4'-P-C4' energy: -113.750 flat angles P-C4'-P energy: -64.236 tors. eta vs tors. theta energy: -117.427 Dist. restrs. and SS energy: 13.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -1696.043879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.043879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.533257 (E_RNA) where: Base-Base interactions energy: -1242.303 where: short stacking energy: -498.914 Base-Backbone interact. energy: 1.502 local terms energy: -467.732257 where: bonds (distance) C4'-P energy: -89.154 bonds (distance) P-C4' energy: -85.659 flat angles C4'-P-C4' energy: -102.717 flat angles P-C4'-P energy: -50.998 tors. eta vs tors. theta energy: -139.205 Dist. restrs. and SS energy: 12.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -1579.663980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.663980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.068550 (E_RNA) where: Base-Base interactions energy: -1101.144 where: short stacking energy: -398.116 Base-Backbone interact. energy: -2.824 local terms energy: -492.100302 where: bonds (distance) C4'-P energy: -98.395 bonds (distance) P-C4' energy: -99.031 flat angles C4'-P-C4' energy: -114.144 flat angles P-C4'-P energy: -55.606 tors. eta vs tors. theta energy: -124.924 Dist. restrs. and SS energy: 16.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -1568.959292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.959292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.520706 (E_RNA) where: Base-Base interactions energy: -1120.765 where: short stacking energy: -444.434 Base-Backbone interact. energy: -0.978 local terms energy: -468.777957 where: bonds (distance) C4'-P energy: -88.152 bonds (distance) P-C4' energy: -96.062 flat angles C4'-P-C4' energy: -86.503 flat angles P-C4'-P energy: -71.012 tors. eta vs tors. theta energy: -127.049 Dist. restrs. and SS energy: 21.561 (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: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -1362.382198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1362.382198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1392.004766 (E_RNA) where: Base-Base interactions energy: -1005.530 where: short stacking energy: -370.789 Base-Backbone interact. energy: 3.737 local terms energy: -390.211670 where: bonds (distance) C4'-P energy: -72.625 bonds (distance) P-C4' energy: -88.935 flat angles C4'-P-C4' energy: -85.554 flat angles P-C4'-P energy: -50.211 tors. eta vs tors. theta energy: -92.887 Dist. restrs. and SS energy: 29.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -1217.216947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1217.216947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1264.887506 (E_RNA) where: Base-Base interactions energy: -905.753 where: short stacking energy: -332.220 Base-Backbone interact. energy: -1.937 local terms energy: -357.197589 where: bonds (distance) C4'-P energy: -64.110 bonds (distance) P-C4' energy: -86.548 flat angles C4'-P-C4' energy: -77.403 flat angles P-C4'-P energy: -45.256 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: 47.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -1300.877996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1300.877996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1328.862049 (E_RNA) where: Base-Base interactions energy: -937.639 where: short stacking energy: -361.692 Base-Backbone interact. energy: 2.502 local terms energy: -393.725603 where: bonds (distance) C4'-P energy: -69.399 bonds (distance) P-C4' energy: -60.905 flat angles C4'-P-C4' energy: -107.168 flat angles P-C4'-P energy: -61.412 tors. eta vs tors. theta energy: -94.842 Dist. restrs. and SS energy: 27.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1819.361279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.361279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.902177 (E_RNA) where: Base-Base interactions energy: -1298.531 where: short stacking energy: -495.202 Base-Backbone interact. energy: -0.562 local terms energy: -528.808933 where: bonds (distance) C4'-P energy: -100.195 bonds (distance) P-C4' energy: -107.873 flat angles C4'-P-C4' energy: -110.701 flat angles P-C4'-P energy: -73.676 tors. eta vs tors. theta energy: -136.364 Dist. restrs. and SS energy: 8.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1827.744859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.744859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.736417 (E_RNA) where: Base-Base interactions energy: -1307.236 where: short stacking energy: -510.175 Base-Backbone interact. energy: 0.847 local terms energy: -532.347446 where: bonds (distance) C4'-P energy: -104.232 bonds (distance) P-C4' energy: -93.865 flat angles C4'-P-C4' energy: -117.687 flat angles P-C4'-P energy: -64.756 tors. eta vs tors. theta energy: -151.808 Dist. restrs. and SS energy: 10.992 (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: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -1679.767954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.767954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.602351 (E_RNA) where: Base-Base interactions energy: -1205.855 where: short stacking energy: -459.493 Base-Backbone interact. energy: -2.260 local terms energy: -481.486743 where: bonds (distance) C4'-P energy: -89.867 bonds (distance) P-C4' energy: -99.800 flat angles C4'-P-C4' energy: -111.411 flat angles P-C4'-P energy: -53.253 tors. eta vs tors. theta energy: -127.156 Dist. restrs. and SS energy: 9.834 (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: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -1763.728119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.728119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.424136 (E_RNA) where: Base-Base interactions energy: -1244.378 where: short stacking energy: -489.204 Base-Backbone interact. energy: -0.691 local terms energy: -531.355416 where: bonds (distance) C4'-P energy: -101.432 bonds (distance) P-C4' energy: -113.229 flat angles C4'-P-C4' energy: -102.617 flat angles P-C4'-P energy: -62.907 tors. eta vs tors. theta energy: -151.170 Dist. restrs. and SS energy: 12.696 (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: 11 Temperature: 1.100000 Total energy: -1616.308632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.308632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.019908 (E_RNA) where: Base-Base interactions energy: -1154.428 where: short stacking energy: -456.257 Base-Backbone interact. energy: 6.239 local terms energy: -487.830939 where: bonds (distance) C4'-P energy: -101.575 bonds (distance) P-C4' energy: -102.591 flat angles C4'-P-C4' energy: -81.866 flat angles P-C4'-P energy: -68.119 tors. eta vs tors. theta energy: -133.680 Dist. restrs. and SS energy: 19.711 (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: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -1564.098966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.098966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.047105 (E_RNA) where: Base-Base interactions energy: -1116.083 where: short stacking energy: -437.413 Base-Backbone interact. energy: 1.373 local terms energy: -468.337228 where: bonds (distance) C4'-P energy: -82.258 bonds (distance) P-C4' energy: -103.615 flat angles C4'-P-C4' energy: -95.806 flat angles P-C4'-P energy: -59.315 tors. eta vs tors. theta energy: -127.342 Dist. restrs. and SS energy: 18.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -1615.191678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.191678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.963151 (E_RNA) where: Base-Base interactions energy: -1166.096 where: short stacking energy: -463.809 Base-Backbone interact. energy: 1.515 local terms energy: -462.382143 where: bonds (distance) C4'-P energy: -78.775 bonds (distance) P-C4' energy: -97.942 flat angles C4'-P-C4' energy: -101.852 flat angles P-C4'-P energy: -56.015 tors. eta vs tors. theta energy: -127.798 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -1350.005782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1350.005782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1382.341321 (E_RNA) where: Base-Base interactions energy: -957.216 where: short stacking energy: -370.406 Base-Backbone interact. energy: -0.493 local terms energy: -424.631510 where: bonds (distance) C4'-P energy: -79.125 bonds (distance) P-C4' energy: -89.854 flat angles C4'-P-C4' energy: -96.503 flat angles P-C4'-P energy: -59.732 tors. eta vs tors. theta energy: -99.417 Dist. restrs. and SS energy: 32.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -1287.579106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1287.579106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.023019 (E_RNA) where: Base-Base interactions energy: -924.869 where: short stacking energy: -365.939 Base-Backbone interact. energy: -0.617 local terms energy: -403.536322 where: bonds (distance) C4'-P energy: -89.816 bonds (distance) P-C4' energy: -78.288 flat angles C4'-P-C4' energy: -85.410 flat angles P-C4'-P energy: -50.935 tors. eta vs tors. theta energy: -99.087 Dist. restrs. and SS energy: 41.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -1310.264396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.264396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1329.698604 (E_RNA) where: Base-Base interactions energy: -922.872 where: short stacking energy: -348.857 Base-Backbone interact. energy: -1.798 local terms energy: -405.029178 where: bonds (distance) C4'-P energy: -85.495 bonds (distance) P-C4' energy: -95.592 flat angles C4'-P-C4' energy: -76.309 flat angles P-C4'-P energy: -48.115 tors. eta vs tors. theta energy: -99.517 Dist. restrs. and SS energy: 19.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1889.652617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.652617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.229413 (E_RNA) where: Base-Base interactions energy: -1344.210 where: short stacking energy: -543.423 Base-Backbone interact. energy: 0.223 local terms energy: -557.242421 where: bonds (distance) C4'-P energy: -97.949 bonds (distance) P-C4' energy: -111.102 flat angles C4'-P-C4' energy: -119.888 flat angles P-C4'-P energy: -75.026 tors. eta vs tors. theta energy: -153.277 Dist. restrs. and SS energy: 11.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1749.602932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.602932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.144395 (E_RNA) where: Base-Base interactions energy: -1277.940 where: short stacking energy: -487.197 Base-Backbone interact. energy: 0.508 local terms energy: -481.712702 where: bonds (distance) C4'-P energy: -94.485 bonds (distance) P-C4' energy: -97.852 flat angles C4'-P-C4' energy: -102.437 flat angles P-C4'-P energy: -63.592 tors. eta vs tors. theta energy: -123.346 Dist. restrs. and SS energy: 9.541 (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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -1804.377752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.377752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.464064 (E_RNA) where: Base-Base interactions energy: -1281.714 where: short stacking energy: -511.831 Base-Backbone interact. energy: 4.844 local terms energy: -536.594703 where: bonds (distance) C4'-P energy: -100.071 bonds (distance) P-C4' energy: -106.451 flat angles C4'-P-C4' energy: -111.170 flat angles P-C4'-P energy: -72.285 tors. eta vs tors. theta energy: -146.617 Dist. restrs. and SS energy: 9.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -1657.400290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.400290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.285846 (E_RNA) where: Base-Base interactions energy: -1217.936 where: short stacking energy: -463.447 Base-Backbone interact. energy: -2.260 local terms energy: -446.090304 where: bonds (distance) C4'-P energy: -86.571 bonds (distance) P-C4' energy: -80.341 flat angles C4'-P-C4' energy: -95.445 flat angles P-C4'-P energy: -66.789 tors. eta vs tors. theta energy: -116.946 Dist. restrs. and SS energy: 8.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -1669.286647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.286647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.427598 (E_RNA) where: Base-Base interactions energy: -1199.255 where: short stacking energy: -494.274 Base-Backbone interact. energy: -1.817 local terms energy: -493.355216 where: bonds (distance) C4'-P energy: -97.582 bonds (distance) P-C4' energy: -82.030 flat angles C4'-P-C4' energy: -114.218 flat angles P-C4'-P energy: -60.439 tors. eta vs tors. theta energy: -139.086 Dist. restrs. and SS energy: 25.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -1624.868697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.868697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.779563 (E_RNA) where: Base-Base interactions energy: -1134.230 where: short stacking energy: -463.698 Base-Backbone interact. energy: -2.023 local terms energy: -509.525881 where: bonds (distance) C4'-P energy: -96.491 bonds (distance) P-C4' energy: -99.923 flat angles C4'-P-C4' energy: -102.823 flat angles P-C4'-P energy: -68.688 tors. eta vs tors. theta energy: -141.601 Dist. restrs. and SS energy: 20.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -1649.909494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.909494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.886340 (E_RNA) where: Base-Base interactions energy: -1191.839 where: short stacking energy: -486.916 Base-Backbone interact. energy: 0.790 local terms energy: -470.837946 where: bonds (distance) C4'-P energy: -82.171 bonds (distance) P-C4' energy: -80.508 flat angles C4'-P-C4' energy: -101.141 flat angles P-C4'-P energy: -68.366 tors. eta vs tors. theta energy: -138.653 Dist. restrs. and SS energy: 11.977 (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: 12 Temperature: 1.250000 Total energy: -1371.965233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1371.965233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1400.202391 (E_RNA) where: Base-Base interactions energy: -979.805 where: short stacking energy: -376.556 Base-Backbone interact. energy: 1.092 local terms energy: -421.489015 where: bonds (distance) C4'-P energy: -84.051 bonds (distance) P-C4' energy: -91.310 flat angles C4'-P-C4' energy: -85.455 flat angles P-C4'-P energy: -54.682 tors. eta vs tors. theta energy: -105.990 Dist. restrs. and SS energy: 28.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -1343.059228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1343.059228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1370.142148 (E_RNA) where: Base-Base interactions energy: -967.303 where: short stacking energy: -358.386 Base-Backbone interact. energy: -1.456 local terms energy: -401.383523 where: bonds (distance) C4'-P energy: -76.546 bonds (distance) P-C4' energy: -91.703 flat angles C4'-P-C4' energy: -91.193 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -99.171 Dist. restrs. and SS energy: 27.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -1284.919776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1284.919776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1318.253385 (E_RNA) where: Base-Base interactions energy: -906.931 where: short stacking energy: -346.045 Base-Backbone interact. energy: -0.032 local terms energy: -411.290152 where: bonds (distance) C4'-P energy: -73.689 bonds (distance) P-C4' energy: -88.203 flat angles C4'-P-C4' energy: -93.483 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -103.059 Dist. restrs. and SS energy: 33.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1894.591237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.591237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.512393 (E_RNA) where: Base-Base interactions energy: -1332.826 where: short stacking energy: -528.699 Base-Backbone interact. energy: -1.910 local terms energy: -571.776579 where: bonds (distance) C4'-P energy: -119.732 bonds (distance) P-C4' energy: -108.929 flat angles C4'-P-C4' energy: -107.368 flat angles P-C4'-P energy: -84.065 tors. eta vs tors. theta energy: -151.682 Dist. restrs. and SS energy: 11.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1865.473603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.473603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.211901 (E_RNA) where: Base-Base interactions energy: -1334.838 where: short stacking energy: -534.272 Base-Backbone interact. energy: 1.724 local terms energy: -542.098696 where: bonds (distance) C4'-P energy: -97.459 bonds (distance) P-C4' energy: -87.466 flat angles C4'-P-C4' energy: -117.130 flat angles P-C4'-P energy: -80.537 tors. eta vs tors. theta energy: -159.506 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -1736.789904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.789904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.603342 (E_RNA) where: Base-Base interactions energy: -1257.191 where: short stacking energy: -474.758 Base-Backbone interact. energy: -0.185 local terms energy: -489.227008 where: bonds (distance) C4'-P energy: -91.145 bonds (distance) P-C4' energy: -106.480 flat angles C4'-P-C4' energy: -98.303 flat angles P-C4'-P energy: -69.408 tors. eta vs tors. theta energy: -123.890 Dist. restrs. and SS energy: 9.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -1714.564157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.564157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.431485 (E_RNA) where: Base-Base interactions energy: -1209.255 where: short stacking energy: -479.027 Base-Backbone interact. energy: 0.017 local terms energy: -523.193276 where: bonds (distance) C4'-P energy: -100.749 bonds (distance) P-C4' energy: -99.226 flat angles C4'-P-C4' energy: -110.970 flat angles P-C4'-P energy: -72.990 tors. eta vs tors. theta energy: -139.258 Dist. restrs. and SS energy: 17.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -1646.527074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.527074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.840144 (E_RNA) where: Base-Base interactions energy: -1156.712 where: short stacking energy: -460.955 Base-Backbone interact. energy: -1.017 local terms energy: -500.110678 where: bonds (distance) C4'-P energy: -106.279 bonds (distance) P-C4' energy: -99.019 flat angles C4'-P-C4' energy: -103.843 flat angles P-C4'-P energy: -63.095 tors. eta vs tors. theta energy: -127.875 Dist. restrs. and SS energy: 11.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -1681.070736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.070736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.896567 (E_RNA) where: Base-Base interactions energy: -1182.744 where: short stacking energy: -468.904 Base-Backbone interact. energy: -0.420 local terms energy: -513.732615 where: bonds (distance) C4'-P energy: -87.013 bonds (distance) P-C4' energy: -96.772 flat angles C4'-P-C4' energy: -106.050 flat angles P-C4'-P energy: -79.089 tors. eta vs tors. theta energy: -144.809 Dist. restrs. and SS energy: 15.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -1636.745438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.745438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.519118 (E_RNA) where: Base-Base interactions energy: -1191.666 where: short stacking energy: -468.029 Base-Backbone interact. energy: -1.490 local terms energy: -461.362660 where: bonds (distance) C4'-P energy: -89.587 bonds (distance) P-C4' energy: -83.613 flat angles C4'-P-C4' energy: -98.421 flat angles P-C4'-P energy: -61.610 tors. eta vs tors. theta energy: -128.131 Dist. restrs. and SS energy: 17.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -1398.887686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.887686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1428.989098 (E_RNA) where: Base-Base interactions energy: -1015.830 where: short stacking energy: -406.651 Base-Backbone interact. energy: 0.624 local terms energy: -413.783217 where: bonds (distance) C4'-P energy: -68.453 bonds (distance) P-C4' energy: -94.673 flat angles C4'-P-C4' energy: -85.794 flat angles P-C4'-P energy: -58.150 tors. eta vs tors. theta energy: -106.712 Dist. restrs. and SS energy: 30.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -1419.647469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1419.647469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1445.892785 (E_RNA) where: Base-Base interactions energy: -1003.006 where: short stacking energy: -372.000 Base-Backbone interact. energy: 1.103 local terms energy: -443.989832 where: bonds (distance) C4'-P energy: -83.151 bonds (distance) P-C4' energy: -96.333 flat angles C4'-P-C4' energy: -92.479 flat angles P-C4'-P energy: -59.420 tors. eta vs tors. theta energy: -112.608 Dist. restrs. and SS energy: 26.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -1310.172180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1310.172180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1349.130329 (E_RNA) where: Base-Base interactions energy: -952.312 where: short stacking energy: -366.836 Base-Backbone interact. energy: -0.112 local terms energy: -396.706983 where: bonds (distance) C4'-P energy: -88.583 bonds (distance) P-C4' energy: -67.964 flat angles C4'-P-C4' energy: -103.601 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -91.968 Dist. restrs. and SS energy: 38.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1950.394674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.394674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.187763 (E_RNA) where: Base-Base interactions energy: -1395.262 where: short stacking energy: -553.209 Base-Backbone interact. energy: 1.090 local terms energy: -568.015680 where: bonds (distance) C4'-P energy: -91.749 bonds (distance) P-C4' energy: -108.652 flat angles C4'-P-C4' energy: -123.791 flat angles P-C4'-P energy: -78.998 tors. eta vs tors. theta energy: -164.825 Dist. restrs. and SS energy: 11.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1880.737877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.737877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.734290 (E_RNA) where: Base-Base interactions energy: -1349.940 where: short stacking energy: -524.816 Base-Backbone interact. energy: -0.279 local terms energy: -545.514954 where: bonds (distance) C4'-P energy: -96.333 bonds (distance) P-C4' energy: -101.122 flat angles C4'-P-C4' energy: -118.473 flat angles P-C4'-P energy: -77.492 tors. eta vs tors. theta energy: -152.095 Dist. restrs. and SS energy: 14.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -1732.150306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.150306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.998028 (E_RNA) where: Base-Base interactions energy: -1265.124 where: short stacking energy: -485.174 Base-Backbone interact. energy: -0.518 local terms energy: -478.356373 where: bonds (distance) C4'-P energy: -86.603 bonds (distance) P-C4' energy: -92.157 flat angles C4'-P-C4' energy: -105.661 flat angles P-C4'-P energy: -60.515 tors. eta vs tors. theta energy: -133.421 Dist. restrs. and SS energy: 11.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -1707.570077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.570077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.991307 (E_RNA) where: Base-Base interactions energy: -1200.492 where: short stacking energy: -474.154 Base-Backbone interact. energy: -0.772 local terms energy: -526.727423 where: bonds (distance) C4'-P energy: -103.174 bonds (distance) P-C4' energy: -100.147 flat angles C4'-P-C4' energy: -120.093 flat angles P-C4'-P energy: -65.002 tors. eta vs tors. theta energy: -138.311 Dist. restrs. and SS energy: 20.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -1721.103382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.103382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.013487 (E_RNA) where: Base-Base interactions energy: -1233.691 where: short stacking energy: -488.238 Base-Backbone interact. energy: 1.148 local terms energy: -500.470290 where: bonds (distance) C4'-P energy: -82.630 bonds (distance) P-C4' energy: -76.992 flat angles C4'-P-C4' energy: -116.147 flat angles P-C4'-P energy: -76.478 tors. eta vs tors. theta energy: -148.223 Dist. restrs. and SS energy: 11.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -1633.461451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.461451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.631847 (E_RNA) where: Base-Base interactions energy: -1167.531 where: short stacking energy: -461.856 Base-Backbone interact. energy: 1.212 local terms energy: -488.313519 where: bonds (distance) C4'-P energy: -89.669 bonds (distance) P-C4' energy: -93.536 flat angles C4'-P-C4' energy: -107.909 flat angles P-C4'-P energy: -61.142 tors. eta vs tors. theta energy: -136.058 Dist. restrs. and SS energy: 21.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -1645.452036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.452036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.189917 (E_RNA) where: Base-Base interactions energy: -1206.112 where: short stacking energy: -484.729 Base-Backbone interact. energy: 1.141 local terms energy: -453.219343 where: bonds (distance) C4'-P energy: -78.087 bonds (distance) P-C4' energy: -88.748 flat angles C4'-P-C4' energy: -91.885 flat angles P-C4'-P energy: -68.370 tors. eta vs tors. theta energy: -126.130 Dist. restrs. and SS energy: 12.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -1412.725188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1412.725188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1429.258394 (E_RNA) where: Base-Base interactions energy: -1032.192 where: short stacking energy: -375.987 Base-Backbone interact. energy: 1.995 local terms energy: -399.060918 where: bonds (distance) C4'-P energy: -74.029 bonds (distance) P-C4' energy: -78.806 flat angles C4'-P-C4' energy: -82.910 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -113.176 Dist. restrs. and SS energy: 16.533 (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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -1432.310223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.310223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1458.381170 (E_RNA) where: Base-Base interactions energy: -1039.316 where: short stacking energy: -397.071 Base-Backbone interact. energy: -3.218 local terms energy: -415.847296 where: bonds (distance) C4'-P energy: -69.133 bonds (distance) P-C4' energy: -81.216 flat angles C4'-P-C4' energy: -94.442 flat angles P-C4'-P energy: -63.106 tors. eta vs tors. theta energy: -107.951 Dist. restrs. and SS energy: 26.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -1331.343857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1331.343857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1356.062779 (E_RNA) where: Base-Base interactions energy: -953.181 where: short stacking energy: -377.697 Base-Backbone interact. energy: 0.573 local terms energy: -403.454764 where: bonds (distance) C4'-P energy: -76.776 bonds (distance) P-C4' energy: -62.242 flat angles C4'-P-C4' energy: -86.584 flat angles P-C4'-P energy: -66.445 tors. eta vs tors. theta energy: -111.408 Dist. restrs. and SS energy: 24.719 (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: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1943.041398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.041398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.756074 (E_RNA) where: Base-Base interactions energy: -1385.446 where: short stacking energy: -559.880 Base-Backbone interact. energy: 1.542 local terms energy: -570.852482 where: bonds (distance) C4'-P energy: -108.354 bonds (distance) P-C4' energy: -106.091 flat angles C4'-P-C4' energy: -114.437 flat angles P-C4'-P energy: -79.580 tors. eta vs tors. theta energy: -162.390 Dist. restrs. and SS energy: 11.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1852.628940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.628940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.338293 (E_RNA) where: Base-Base interactions energy: -1289.583 where: short stacking energy: -530.244 Base-Backbone interact. energy: -0.522 local terms energy: -574.233096 where: bonds (distance) C4'-P energy: -104.124 bonds (distance) P-C4' energy: -107.013 flat angles C4'-P-C4' energy: -116.905 flat angles P-C4'-P energy: -87.755 tors. eta vs tors. theta energy: -158.437 Dist. restrs. and SS energy: 11.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -1765.604705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.604705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.627201 (E_RNA) where: Base-Base interactions energy: -1268.676 where: short stacking energy: -482.721 Base-Backbone interact. energy: -1.030 local terms energy: -506.921327 where: bonds (distance) C4'-P energy: -91.698 bonds (distance) P-C4' energy: -100.841 flat angles C4'-P-C4' energy: -110.669 flat angles P-C4'-P energy: -64.270 tors. eta vs tors. theta energy: -139.443 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -1773.861002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.861002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.591976 (E_RNA) where: Base-Base interactions energy: -1249.435 where: short stacking energy: -512.599 Base-Backbone interact. energy: -2.558 local terms energy: -538.599265 where: bonds (distance) C4'-P energy: -96.620 bonds (distance) P-C4' energy: -109.544 flat angles C4'-P-C4' energy: -104.763 flat angles P-C4'-P energy: -76.419 tors. eta vs tors. theta energy: -151.253 Dist. restrs. and SS energy: 16.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -1685.969485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.969485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.988853 (E_RNA) where: Base-Base interactions energy: -1222.292 where: short stacking energy: -479.377 Base-Backbone interact. energy: 0.487 local terms energy: -476.183187 where: bonds (distance) C4'-P energy: -87.826 bonds (distance) P-C4' energy: -79.500 flat angles C4'-P-C4' energy: -106.617 flat angles P-C4'-P energy: -64.816 tors. eta vs tors. theta energy: -137.425 Dist. restrs. and SS energy: 12.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -1702.504408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.504408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.421503 (E_RNA) where: Base-Base interactions energy: -1220.723 where: short stacking energy: -479.739 Base-Backbone interact. energy: -0.033 local terms energy: -491.665201 where: bonds (distance) C4'-P energy: -74.502 bonds (distance) P-C4' energy: -112.677 flat angles C4'-P-C4' energy: -91.103 flat angles P-C4'-P energy: -68.289 tors. eta vs tors. theta energy: -145.095 Dist. restrs. and SS energy: 9.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -1533.998687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.998687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.152024 (E_RNA) where: Base-Base interactions energy: -1103.703 where: short stacking energy: -422.913 Base-Backbone interact. energy: 3.486 local terms energy: -449.934914 where: bonds (distance) C4'-P energy: -89.055 bonds (distance) P-C4' energy: -82.752 flat angles C4'-P-C4' energy: -98.022 flat angles P-C4'-P energy: -68.180 tors. eta vs tors. theta energy: -111.926 Dist. restrs. and SS energy: 16.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -1508.688509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.688509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.529128 (E_RNA) where: Base-Base interactions energy: -1098.457 where: short stacking energy: -432.281 Base-Backbone interact. energy: -1.666 local terms energy: -431.406300 where: bonds (distance) C4'-P energy: -84.023 bonds (distance) P-C4' energy: -87.321 flat angles C4'-P-C4' energy: -99.018 flat angles P-C4'-P energy: -43.265 tors. eta vs tors. theta energy: -117.779 Dist. restrs. and SS energy: 22.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -1429.668681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1429.668681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1455.233228 (E_RNA) where: Base-Base interactions energy: -1040.630 where: short stacking energy: -421.624 Base-Backbone interact. energy: 1.253 local terms energy: -415.856742 where: bonds (distance) C4'-P energy: -77.872 bonds (distance) P-C4' energy: -73.571 flat angles C4'-P-C4' energy: -91.703 flat angles P-C4'-P energy: -60.205 tors. eta vs tors. theta energy: -112.506 Dist. restrs. and SS energy: 25.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -1385.773558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1385.773558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1412.136750 (E_RNA) where: Base-Base interactions energy: -983.783 where: short stacking energy: -387.790 Base-Backbone interact. energy: -1.368 local terms energy: -426.985755 where: bonds (distance) C4'-P energy: -78.596 bonds (distance) P-C4' energy: -76.059 flat angles C4'-P-C4' energy: -85.284 flat angles P-C4'-P energy: -69.124 tors. eta vs tors. theta energy: -117.923 Dist. restrs. and SS energy: 26.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1937.821398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.821398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.347927 (E_RNA) where: Base-Base interactions energy: -1358.677 where: short stacking energy: -540.545 Base-Backbone interact. energy: -0.972 local terms energy: -591.698398 where: bonds (distance) C4'-P energy: -120.593 bonds (distance) P-C4' energy: -105.622 flat angles C4'-P-C4' energy: -123.468 flat angles P-C4'-P energy: -78.653 tors. eta vs tors. theta energy: -163.362 Dist. restrs. and SS energy: 13.527 (S_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: 16 Temperature: 0.950000 Total energy: -1877.387411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.387411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.803000 (E_RNA) where: Base-Base interactions energy: -1323.101 where: short stacking energy: -566.983 Base-Backbone interact. energy: 0.370 local terms energy: -568.072439 where: bonds (distance) C4'-P energy: -94.073 bonds (distance) P-C4' energy: -104.717 flat angles C4'-P-C4' energy: -121.196 flat angles P-C4'-P energy: -80.212 tors. eta vs tors. theta energy: -167.874 Dist. restrs. and SS energy: 13.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -1838.415700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.415700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.858129 (E_RNA) where: Base-Base interactions energy: -1312.148 where: short stacking energy: -506.187 Base-Backbone interact. energy: -0.800 local terms energy: -533.910829 where: bonds (distance) C4'-P energy: -95.479 bonds (distance) P-C4' energy: -96.017 flat angles C4'-P-C4' energy: -106.283 flat angles P-C4'-P energy: -75.864 tors. eta vs tors. theta energy: -160.268 Dist. restrs. and SS energy: 8.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -1741.022269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.022269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.832304 (E_RNA) where: Base-Base interactions energy: -1246.959 where: short stacking energy: -486.493 Base-Backbone interact. energy: 0.639 local terms energy: -509.512204 where: bonds (distance) C4'-P energy: -98.183 bonds (distance) P-C4' energy: -103.001 flat angles C4'-P-C4' energy: -107.049 flat angles P-C4'-P energy: -71.564 tors. eta vs tors. theta energy: -129.715 Dist. restrs. and SS energy: 14.810 (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: 8 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1754.703751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.703751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.251589 (E_RNA) where: Base-Base interactions energy: -1245.562 where: short stacking energy: -510.100 Base-Backbone interact. energy: -0.356 local terms energy: -521.333892 where: bonds (distance) C4'-P energy: -90.346 bonds (distance) P-C4' energy: -92.824 flat angles C4'-P-C4' energy: -122.722 flat angles P-C4'-P energy: -66.145 tors. eta vs tors. theta energy: -149.296 Dist. restrs. and SS energy: 12.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -1703.488295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.488295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.598576 (E_RNA) where: Base-Base interactions energy: -1211.945 where: short stacking energy: -474.732 Base-Backbone interact. energy: -0.561 local terms energy: -503.091709 where: bonds (distance) C4'-P energy: -96.224 bonds (distance) P-C4' energy: -90.442 flat angles C4'-P-C4' energy: -117.678 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -135.511 Dist. restrs. and SS energy: 12.110 (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: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -1541.361581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.361581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.730000 (E_RNA) where: Base-Base interactions energy: -1098.900 where: short stacking energy: -418.020 Base-Backbone interact. energy: -3.039 local terms energy: -462.790996 where: bonds (distance) C4'-P energy: -87.162 bonds (distance) P-C4' energy: -78.463 flat angles C4'-P-C4' energy: -102.712 flat angles P-C4'-P energy: -71.161 tors. eta vs tors. theta energy: -123.293 Dist. restrs. and SS energy: 23.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -1534.768655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.768655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.136952 (E_RNA) where: Base-Base interactions energy: -1104.105 where: short stacking energy: -424.661 Base-Backbone interact. energy: 0.724 local terms energy: -447.755783 where: bonds (distance) C4'-P energy: -88.611 bonds (distance) P-C4' energy: -76.823 flat angles C4'-P-C4' energy: -102.744 flat angles P-C4'-P energy: -63.717 tors. eta vs tors. theta energy: -115.861 Dist. restrs. and SS energy: 16.368 (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: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -1492.376282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1492.376282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.837659 (E_RNA) where: Base-Base interactions energy: -1067.528 where: short stacking energy: -432.045 Base-Backbone interact. energy: -0.429 local terms energy: -451.881227 where: bonds (distance) C4'-P energy: -94.186 bonds (distance) P-C4' energy: -75.388 flat angles C4'-P-C4' energy: -107.059 flat angles P-C4'-P energy: -57.792 tors. eta vs tors. theta energy: -117.456 Dist. restrs. and SS energy: 27.461 (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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -1366.424961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1366.424961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1397.681564 (E_RNA) where: Base-Base interactions energy: -1016.989 where: short stacking energy: -380.305 Base-Backbone interact. energy: 0.592 local terms energy: -381.284964 where: bonds (distance) C4'-P energy: -70.439 bonds (distance) P-C4' energy: -88.205 flat angles C4'-P-C4' energy: -78.216 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -107.566 Dist. restrs. and SS energy: 31.257 (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: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1949.522148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.522148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.204422 (E_RNA) where: Base-Base interactions energy: -1393.435 where: short stacking energy: -549.894 Base-Backbone interact. energy: -0.151 local terms energy: -565.618173 where: bonds (distance) C4'-P energy: -99.614 bonds (distance) P-C4' energy: -103.504 flat angles C4'-P-C4' energy: -120.790 flat angles P-C4'-P energy: -78.239 tors. eta vs tors. theta energy: -163.472 Dist. restrs. and SS energy: 9.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1870.157886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.157886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.206812 (E_RNA) where: Base-Base interactions energy: -1319.418 where: short stacking energy: -530.288 Base-Backbone interact. energy: -1.303 local terms energy: -566.486701 where: bonds (distance) C4'-P energy: -102.513 bonds (distance) P-C4' energy: -104.894 flat angles C4'-P-C4' energy: -123.552 flat angles P-C4'-P energy: -78.855 tors. eta vs tors. theta energy: -156.673 Dist. restrs. and SS energy: 17.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1843.733362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.733362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.141478 (E_RNA) where: Base-Base interactions energy: -1308.117 where: short stacking energy: -536.265 Base-Backbone interact. energy: -0.217 local terms energy: -554.807753 where: bonds (distance) C4'-P energy: -97.418 bonds (distance) P-C4' energy: -110.132 flat angles C4'-P-C4' energy: -113.551 flat angles P-C4'-P energy: -75.703 tors. eta vs tors. theta energy: -158.004 Dist. restrs. and SS energy: 19.408 (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: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1748.043455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.043455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.808758 (E_RNA) where: Base-Base interactions energy: -1248.535 where: short stacking energy: -489.613 Base-Backbone interact. energy: 2.779 local terms energy: -514.052262 where: bonds (distance) C4'-P energy: -87.753 bonds (distance) P-C4' energy: -99.254 flat angles C4'-P-C4' energy: -114.149 flat angles P-C4'-P energy: -74.834 tors. eta vs tors. theta energy: -138.063 Dist. restrs. and SS energy: 11.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -1774.260362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.260362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.693836 (E_RNA) where: Base-Base interactions energy: -1249.002 where: short stacking energy: -505.340 Base-Backbone interact. energy: 0.145 local terms energy: -532.836529 where: bonds (distance) C4'-P energy: -83.028 bonds (distance) P-C4' energy: -91.577 flat angles C4'-P-C4' energy: -128.111 flat angles P-C4'-P energy: -81.719 tors. eta vs tors. theta energy: -148.401 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -1661.833058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.833058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.652107 (E_RNA) where: Base-Base interactions energy: -1189.565 where: short stacking energy: -473.537 Base-Backbone interact. energy: -3.751 local terms energy: -482.335866 where: bonds (distance) C4'-P energy: -88.905 bonds (distance) P-C4' energy: -94.572 flat angles C4'-P-C4' energy: -106.330 flat angles P-C4'-P energy: -58.042 tors. eta vs tors. theta energy: -134.487 Dist. restrs. and SS energy: 13.819 (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: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -1605.291024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.291024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.115507 (E_RNA) where: Base-Base interactions energy: -1171.272 where: short stacking energy: -460.297 Base-Backbone interact. energy: -0.599 local terms energy: -453.245094 where: bonds (distance) C4'-P energy: -89.680 bonds (distance) P-C4' energy: -73.229 flat angles C4'-P-C4' energy: -94.559 flat angles P-C4'-P energy: -63.426 tors. eta vs tors. theta energy: -132.351 Dist. restrs. and SS energy: 19.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -1506.272975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.272975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.417355 (E_RNA) where: Base-Base interactions energy: -1108.060 where: short stacking energy: -440.731 Base-Backbone interact. energy: -1.752 local terms energy: -413.605301 where: bonds (distance) C4'-P energy: -77.736 bonds (distance) P-C4' energy: -82.756 flat angles C4'-P-C4' energy: -95.338 flat angles P-C4'-P energy: -43.610 tors. eta vs tors. theta energy: -114.165 Dist. restrs. and SS energy: 17.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -1498.174393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.174393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.747939 (E_RNA) where: Base-Base interactions energy: -1092.016 where: short stacking energy: -420.114 Base-Backbone interact. energy: -0.545 local terms energy: -426.186659 where: bonds (distance) C4'-P energy: -86.254 bonds (distance) P-C4' energy: -69.674 flat angles C4'-P-C4' energy: -82.994 flat angles P-C4'-P energy: -68.957 tors. eta vs tors. theta energy: -118.308 Dist. restrs. and SS energy: 20.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -1363.043649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1363.043649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1395.796464 (E_RNA) where: Base-Base interactions energy: -986.252 where: short stacking energy: -383.781 Base-Backbone interact. energy: -2.292 local terms energy: -407.252441 where: bonds (distance) C4'-P energy: -84.452 bonds (distance) P-C4' energy: -67.061 flat angles C4'-P-C4' energy: -85.016 flat angles P-C4'-P energy: -61.211 tors. eta vs tors. theta energy: -109.512 Dist. restrs. and SS energy: 32.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1939.607429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.607429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.282929 (E_RNA) where: Base-Base interactions energy: -1384.943 where: short stacking energy: -563.248 Base-Backbone interact. energy: 0.134 local terms energy: -568.473534 where: bonds (distance) C4'-P energy: -104.351 bonds (distance) P-C4' energy: -104.517 flat angles C4'-P-C4' energy: -111.501 flat angles P-C4'-P energy: -86.744 tors. eta vs tors. theta energy: -161.361 Dist. restrs. and SS energy: 13.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1891.242295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.242295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.194057 (E_RNA) where: Base-Base interactions energy: -1343.404 where: short stacking energy: -552.332 Base-Backbone interact. energy: 0.446 local terms energy: -560.236031 where: bonds (distance) C4'-P energy: -98.046 bonds (distance) P-C4' energy: -101.504 flat angles C4'-P-C4' energy: -114.860 flat angles P-C4'-P energy: -78.934 tors. eta vs tors. theta energy: -166.891 Dist. restrs. and SS energy: 11.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1853.313190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.313190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.637954 (E_RNA) where: Base-Base interactions energy: -1287.450 where: short stacking energy: -529.320 Base-Backbone interact. energy: -1.062 local terms energy: -575.125862 where: bonds (distance) C4'-P energy: -100.432 bonds (distance) P-C4' energy: -113.245 flat angles C4'-P-C4' energy: -114.283 flat angles P-C4'-P energy: -87.816 tors. eta vs tors. theta energy: -159.350 Dist. restrs. and SS energy: 10.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -1766.884878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.884878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.289480 (E_RNA) where: Base-Base interactions energy: -1266.001 where: short stacking energy: -503.782 Base-Backbone interact. energy: -1.826 local terms energy: -518.461786 where: bonds (distance) C4'-P energy: -100.056 bonds (distance) P-C4' energy: -99.488 flat angles C4'-P-C4' energy: -104.542 flat angles P-C4'-P energy: -63.356 tors. eta vs tors. theta energy: -151.019 Dist. restrs. and SS energy: 19.405 (S_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: 18 Temperature: 1.100000 Total energy: -1779.855668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.855668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.054000 (E_RNA) where: Base-Base interactions energy: -1272.160 where: short stacking energy: -507.695 Base-Backbone interact. energy: -1.746 local terms energy: -515.148011 where: bonds (distance) C4'-P energy: -94.698 bonds (distance) P-C4' energy: -86.863 flat angles C4'-P-C4' energy: -108.290 flat angles P-C4'-P energy: -73.734 tors. eta vs tors. theta energy: -151.562 Dist. restrs. and SS energy: 9.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -1658.391778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.391778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.173740 (E_RNA) where: Base-Base interactions energy: -1197.594 where: short stacking energy: -480.183 Base-Backbone interact. energy: 0.507 local terms energy: -475.086781 where: bonds (distance) C4'-P energy: -86.300 bonds (distance) P-C4' energy: -87.694 flat angles C4'-P-C4' energy: -113.384 flat angles P-C4'-P energy: -53.875 tors. eta vs tors. theta energy: -133.833 Dist. restrs. and SS energy: 13.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -1626.436166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.436166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.214151 (E_RNA) where: Base-Base interactions energy: -1189.731 where: short stacking energy: -466.438 Base-Backbone interact. energy: 3.613 local terms energy: -452.096703 where: bonds (distance) C4'-P energy: -81.111 bonds (distance) P-C4' energy: -79.980 flat angles C4'-P-C4' energy: -103.019 flat angles P-C4'-P energy: -57.000 tors. eta vs tors. theta energy: -130.986 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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -1536.002946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.002946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.719585 (E_RNA) where: Base-Base interactions energy: -1092.158 where: short stacking energy: -422.364 Base-Backbone interact. energy: -2.760 local terms energy: -463.801733 where: bonds (distance) C4'-P energy: -88.504 bonds (distance) P-C4' energy: -104.723 flat angles C4'-P-C4' energy: -91.537 flat angles P-C4'-P energy: -60.341 tors. eta vs tors. theta energy: -118.697 Dist. restrs. and SS energy: 22.717 (S_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: -1505.698130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1505.698130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.791949 (E_RNA) where: Base-Base interactions energy: -1080.555 where: short stacking energy: -427.322 Base-Backbone interact. energy: -2.085 local terms energy: -449.151498 where: bonds (distance) C4'-P energy: -76.071 bonds (distance) P-C4' energy: -79.634 flat angles C4'-P-C4' energy: -105.753 flat angles P-C4'-P energy: -62.030 tors. eta vs tors. theta energy: -125.664 Dist. restrs. and SS energy: 26.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -1409.476733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1409.476733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1431.171949 (E_RNA) where: Base-Base interactions energy: -1019.527 where: short stacking energy: -396.386 Base-Backbone interact. energy: -2.059 local terms energy: -409.586333 where: bonds (distance) C4'-P energy: -85.595 bonds (distance) P-C4' energy: -55.555 flat angles C4'-P-C4' energy: -88.035 flat angles P-C4'-P energy: -56.688 tors. eta vs tors. theta energy: -123.714 Dist. restrs. and SS energy: 21.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1969.160097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.160097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.937962 (E_RNA) where: Base-Base interactions energy: -1389.809 where: short stacking energy: -551.282 Base-Backbone interact. energy: 0.193 local terms energy: -591.322056 where: bonds (distance) C4'-P energy: -106.933 bonds (distance) P-C4' energy: -116.136 flat angles C4'-P-C4' energy: -120.758 flat angles P-C4'-P energy: -78.325 tors. eta vs tors. theta energy: -169.169 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1909.591246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.591246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.740432 (E_RNA) where: Base-Base interactions energy: -1363.634 where: short stacking energy: -550.058 Base-Backbone interact. energy: -0.596 local terms energy: -559.509918 where: bonds (distance) C4'-P energy: -98.565 bonds (distance) P-C4' energy: -87.312 flat angles C4'-P-C4' energy: -118.853 flat angles P-C4'-P energy: -88.957 tors. eta vs tors. theta energy: -165.824 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: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1858.066535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.066535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.999069 (E_RNA) where: Base-Base interactions energy: -1299.469 where: short stacking energy: -533.160 Base-Backbone interact. energy: -1.574 local terms energy: -566.955476 where: bonds (distance) C4'-P energy: -97.735 bonds (distance) P-C4' energy: -110.182 flat angles C4'-P-C4' energy: -114.247 flat angles P-C4'-P energy: -84.257 tors. eta vs tors. theta energy: -160.534 Dist. restrs. and SS energy: 9.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -1842.961205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.961205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.425825 (E_RNA) where: Base-Base interactions energy: -1321.721 where: short stacking energy: -507.816 Base-Backbone interact. energy: -1.451 local terms energy: -524.254098 where: bonds (distance) C4'-P energy: -80.502 bonds (distance) P-C4' energy: -89.135 flat angles C4'-P-C4' energy: -117.261 flat angles P-C4'-P energy: -77.431 tors. eta vs tors. theta energy: -159.925 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -1748.949347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.949347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.257113 (E_RNA) where: Base-Base interactions energy: -1240.912 where: short stacking energy: -507.992 Base-Backbone interact. energy: -1.728 local terms energy: -522.617367 where: bonds (distance) C4'-P energy: -82.474 bonds (distance) P-C4' energy: -99.086 flat angles C4'-P-C4' energy: -114.276 flat angles P-C4'-P energy: -71.643 tors. eta vs tors. theta energy: -155.138 Dist. restrs. and SS energy: 16.308 (S_DIST_RNA) chem. 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: -1694.604437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.604437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.045623 (E_RNA) where: Base-Base interactions energy: -1223.588 where: short stacking energy: -497.290 Base-Backbone interact. energy: -1.511 local terms energy: -479.946369 where: bonds (distance) C4'-P energy: -95.634 bonds (distance) P-C4' energy: -77.604 flat angles C4'-P-C4' energy: -101.209 flat angles P-C4'-P energy: -62.589 tors. eta vs tors. theta energy: -142.910 Dist. restrs. and SS energy: 10.441 (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: 7 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -1616.941864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.941864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.345987 (E_RNA) where: Base-Base interactions energy: -1161.245 where: short stacking energy: -468.206 Base-Backbone interact. energy: 1.450 local terms energy: -476.551623 where: bonds (distance) C4'-P energy: -88.505 bonds (distance) P-C4' energy: -84.144 flat angles C4'-P-C4' energy: -93.197 flat angles P-C4'-P energy: -67.729 tors. eta vs tors. theta energy: -142.977 Dist. restrs. and SS energy: 19.404 (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: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -1541.701443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.701443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.625516 (E_RNA) where: Base-Base interactions energy: -1101.839 where: short stacking energy: -426.820 Base-Backbone interact. energy: -3.000 local terms energy: -453.786685 where: bonds (distance) C4'-P energy: -84.947 bonds (distance) P-C4' energy: -73.845 flat angles C4'-P-C4' energy: -97.838 flat angles P-C4'-P energy: -74.048 tors. eta vs tors. theta energy: -123.110 Dist. restrs. and SS energy: 16.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -1542.343133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.343133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.235877 (E_RNA) where: Base-Base interactions energy: -1130.884 where: short stacking energy: -435.493 Base-Backbone interact. energy: -0.078 local terms energy: -432.274086 where: bonds (distance) C4'-P energy: -70.141 bonds (distance) P-C4' energy: -84.315 flat angles C4'-P-C4' energy: -96.030 flat angles P-C4'-P energy: -58.271 tors. eta vs tors. theta energy: -123.517 Dist. restrs. and SS energy: 20.893 (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: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -1432.200058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1432.200058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1449.164382 (E_RNA) where: Base-Base interactions energy: -1025.566 where: short stacking energy: -382.813 Base-Backbone interact. energy: 1.570 local terms energy: -425.168037 where: bonds (distance) C4'-P energy: -74.939 bonds (distance) P-C4' energy: -95.283 flat angles C4'-P-C4' energy: -85.154 flat angles P-C4'-P energy: -53.742 tors. eta vs tors. theta energy: -116.050 Dist. restrs. and SS energy: 16.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1997.696546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.696546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.847978 (E_RNA) where: Base-Base interactions energy: -1424.977 where: short stacking energy: -555.139 Base-Backbone interact. energy: -0.152 local terms energy: -579.718133 where: bonds (distance) C4'-P energy: -96.529 bonds (distance) P-C4' energy: -104.467 flat angles C4'-P-C4' energy: -123.832 flat angles P-C4'-P energy: -85.880 tors. eta vs tors. theta energy: -169.009 Dist. restrs. and SS energy: 7.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1898.807023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.807023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.976525 (E_RNA) where: Base-Base interactions energy: -1346.074 where: short stacking energy: -556.188 Base-Backbone interact. energy: -1.217 local terms energy: -563.686256 where: bonds (distance) C4'-P energy: -103.450 bonds (distance) P-C4' energy: -97.890 flat angles C4'-P-C4' energy: -119.055 flat angles P-C4'-P energy: -75.713 tors. eta vs tors. theta energy: -167.578 Dist. restrs. and SS energy: 12.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1920.104093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.104093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.534097 (E_RNA) where: Base-Base interactions energy: -1353.757 where: short stacking energy: -558.588 Base-Backbone interact. energy: -0.520 local terms energy: -572.257032 where: bonds (distance) C4'-P energy: -101.050 bonds (distance) P-C4' energy: -113.953 flat angles C4'-P-C4' energy: -107.676 flat angles P-C4'-P energy: -73.945 tors. eta vs tors. theta energy: -175.633 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1859.225950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.225950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.278114 (E_RNA) where: Base-Base interactions energy: -1341.499 where: short stacking energy: -527.091 Base-Backbone interact. energy: 3.031 local terms energy: -529.810222 where: bonds (distance) C4'-P energy: -100.977 bonds (distance) P-C4' energy: -96.531 flat angles C4'-P-C4' energy: -110.503 flat angles P-C4'-P energy: -63.193 tors. eta vs tors. theta energy: -158.607 Dist. restrs. and SS energy: 9.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -1738.027254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.027254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.192440 (E_RNA) where: Base-Base interactions energy: -1251.030 where: short stacking energy: -492.578 Base-Backbone interact. energy: 1.754 local terms energy: -499.916438 where: bonds (distance) C4'-P energy: -94.944 bonds (distance) P-C4' energy: -98.840 flat angles C4'-P-C4' energy: -101.903 flat angles P-C4'-P energy: -56.332 tors. eta vs tors. theta energy: -147.897 Dist. restrs. and SS energy: 11.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -1689.072003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.072003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.894737 (E_RNA) where: Base-Base interactions energy: -1234.438 where: short stacking energy: -483.897 Base-Backbone interact. energy: -1.102 local terms energy: -470.354880 where: bonds (distance) C4'-P energy: -94.060 bonds (distance) P-C4' energy: -78.180 flat angles C4'-P-C4' energy: -98.257 flat angles P-C4'-P energy: -62.295 tors. eta vs tors. theta energy: -137.563 Dist. restrs. and SS energy: 16.823 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -1578.492218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.492218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.754836 (E_RNA) where: Base-Base interactions energy: -1127.784 where: short stacking energy: -425.871 Base-Backbone interact. energy: -0.786 local terms energy: -467.184628 where: bonds (distance) C4'-P energy: -95.792 bonds (distance) P-C4' energy: -93.810 flat angles C4'-P-C4' energy: -97.653 flat angles P-C4'-P energy: -60.166 tors. eta vs tors. theta energy: -119.763 Dist. restrs. and SS energy: 17.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -1605.907643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.907643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.370170 (E_RNA) where: Base-Base interactions energy: -1157.037 where: short stacking energy: -460.335 Base-Backbone interact. energy: 2.378 local terms energy: -468.711380 where: bonds (distance) C4'-P energy: -68.303 bonds (distance) P-C4' energy: -96.666 flat angles C4'-P-C4' energy: -101.162 flat angles P-C4'-P energy: -67.986 tors. eta vs tors. theta energy: -134.594 Dist. restrs. and SS energy: 17.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -1562.220171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.220171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.899644 (E_RNA) where: Base-Base interactions energy: -1136.146 where: short stacking energy: -448.265 Base-Backbone interact. energy: 2.599 local terms energy: -444.351775 where: bonds (distance) C4'-P energy: -76.183 bonds (distance) P-C4' energy: -80.132 flat angles C4'-P-C4' energy: -97.941 flat angles P-C4'-P energy: -62.924 tors. eta vs tors. theta energy: -127.172 Dist. restrs. and SS energy: 15.679 (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: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -1466.451749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1466.451749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.166093 (E_RNA) where: Base-Base interactions energy: -1030.246 where: short stacking energy: -391.134 Base-Backbone interact. energy: -1.647 local terms energy: -449.272631 where: bonds (distance) C4'-P energy: -86.044 bonds (distance) P-C4' energy: -79.542 flat angles C4'-P-C4' energy: -100.486 flat angles P-C4'-P energy: -62.438 tors. eta vs tors. theta energy: -120.763 Dist. restrs. and SS energy: 14.714 (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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -2000.430167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.430167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.318017 (E_RNA) where: Base-Base interactions energy: -1428.540 where: short stacking energy: -558.431 Base-Backbone interact. energy: -1.967 local terms energy: -576.810906 where: bonds (distance) C4'-P energy: -111.318 bonds (distance) P-C4' energy: -100.716 flat angles C4'-P-C4' energy: -121.837 flat angles P-C4'-P energy: -78.529 tors. eta vs tors. theta energy: -164.410 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1919.015316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.015316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.797350 (E_RNA) where: Base-Base interactions energy: -1359.604 where: short stacking energy: -549.714 Base-Backbone interact. energy: -0.850 local terms energy: -571.343702 where: bonds (distance) C4'-P energy: -108.376 bonds (distance) P-C4' energy: -102.086 flat angles C4'-P-C4' energy: -122.841 flat angles P-C4'-P energy: -74.110 tors. eta vs tors. theta energy: -163.930 Dist. restrs. and SS energy: 12.782 (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: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1941.898976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.898976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.140301 (E_RNA) where: Base-Base interactions energy: -1385.670 where: short stacking energy: -559.998 Base-Backbone interact. energy: -0.685 local terms energy: -559.785923 where: bonds (distance) C4'-P energy: -100.620 bonds (distance) P-C4' energy: -90.307 flat angles C4'-P-C4' energy: -121.292 flat angles P-C4'-P energy: -78.793 tors. eta vs tors. theta energy: -168.773 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: 4, replica: 6 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -1818.248230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.248230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.399080 (E_RNA) where: Base-Base interactions energy: -1338.444 where: short stacking energy: -525.038 Base-Backbone interact. energy: -1.174 local terms energy: -491.781232 where: bonds (distance) C4'-P energy: -81.704 bonds (distance) P-C4' energy: -94.064 flat angles C4'-P-C4' energy: -98.638 flat angles P-C4'-P energy: -67.916 tors. eta vs tors. theta energy: -149.459 Dist. restrs. and SS energy: 13.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -1781.414902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.414902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.882784 (E_RNA) where: Base-Base interactions energy: -1294.027 where: short stacking energy: -522.611 Base-Backbone interact. energy: 2.411 local terms energy: -501.267128 where: bonds (distance) C4'-P energy: -81.463 bonds (distance) P-C4' energy: -80.245 flat angles C4'-P-C4' energy: -106.467 flat angles P-C4'-P energy: -69.115 tors. eta vs tors. theta energy: -163.978 Dist. restrs. and SS energy: 11.468 (S_DIST_RNA) chem. 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: -1699.632872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.632872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.459647 (E_RNA) where: Base-Base interactions energy: -1209.034 where: short stacking energy: -505.347 Base-Backbone interact. energy: 0.417 local terms energy: -504.842773 where: bonds (distance) C4'-P energy: -94.782 bonds (distance) P-C4' energy: -89.733 flat angles C4'-P-C4' energy: -114.487 flat angles P-C4'-P energy: -62.426 tors. eta vs tors. theta energy: -143.414 Dist. restrs. and SS energy: 13.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -1603.732368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.732368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.168321 (E_RNA) where: Base-Base interactions energy: -1174.348 where: short stacking energy: -456.802 Base-Backbone interact. energy: 0.414 local terms energy: -447.234147 where: bonds (distance) C4'-P energy: -90.490 bonds (distance) P-C4' energy: -76.620 flat angles C4'-P-C4' energy: -96.863 flat angles P-C4'-P energy: -63.333 tors. eta vs tors. theta energy: -119.928 Dist. restrs. and SS energy: 17.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -1625.711657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.711657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.384892 (E_RNA) where: Base-Base interactions energy: -1170.049 where: short stacking energy: -466.882 Base-Backbone interact. energy: 1.601 local terms energy: -472.937460 where: bonds (distance) C4'-P energy: -79.517 bonds (distance) P-C4' energy: -86.428 flat angles C4'-P-C4' energy: -106.270 flat angles P-C4'-P energy: -61.911 tors. eta vs tors. theta energy: -138.812 Dist. restrs. and SS energy: 15.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -1568.264449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.264449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.158174 (E_RNA) where: Base-Base interactions energy: -1109.540 where: short stacking energy: -429.539 Base-Backbone interact. energy: -0.772 local terms energy: -471.845822 where: bonds (distance) C4'-P energy: -94.645 bonds (distance) P-C4' energy: -102.575 flat angles C4'-P-C4' energy: -88.134 flat angles P-C4'-P energy: -62.161 tors. eta vs tors. theta energy: -124.331 Dist. restrs. and SS energy: 13.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -1486.511178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.511178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1503.075342 (E_RNA) where: Base-Base interactions energy: -1078.122 where: short stacking energy: -397.771 Base-Backbone interact. energy: -0.319 local terms energy: -424.634995 where: bonds (distance) C4'-P energy: -98.751 bonds (distance) P-C4' energy: -72.566 flat angles C4'-P-C4' energy: -82.423 flat angles P-C4'-P energy: -54.794 tors. eta vs tors. theta energy: -116.101 Dist. restrs. and SS energy: 16.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1999.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.531774 (E_RNA) where: Base-Base interactions energy: -1409.493 where: short stacking energy: -594.526 Base-Backbone interact. energy: 0.682 local terms energy: -596.721103 where: bonds (distance) C4'-P energy: -103.111 bonds (distance) P-C4' energy: -101.051 flat angles C4'-P-C4' energy: -120.485 flat angles P-C4'-P energy: -93.979 tors. eta vs tors. theta energy: -178.095 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1891.867900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.867900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.952949 (E_RNA) where: Base-Base interactions energy: -1346.083 where: short stacking energy: -548.738 Base-Backbone interact. energy: -0.121 local terms energy: -557.749066 where: bonds (distance) C4'-P energy: -101.595 bonds (distance) P-C4' energy: -99.840 flat angles C4'-P-C4' energy: -120.464 flat angles P-C4'-P energy: -72.447 tors. eta vs tors. theta energy: -163.404 Dist. restrs. and SS energy: 12.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1945.954431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.954431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.718345 (E_RNA) where: Base-Base interactions energy: -1370.034 where: short stacking energy: -562.919 Base-Backbone interact. energy: -3.199 local terms energy: -577.484843 where: bonds (distance) C4'-P energy: -102.617 bonds (distance) P-C4' energy: -96.200 flat angles C4'-P-C4' energy: -127.988 flat angles P-C4'-P energy: -74.716 tors. eta vs tors. theta energy: -175.964 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: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -1886.188424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.188424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.826686 (E_RNA) where: Base-Base interactions energy: -1361.095 where: short stacking energy: -530.187 Base-Backbone interact. energy: -0.859 local terms energy: -541.873145 where: bonds (distance) C4'-P energy: -91.991 bonds (distance) P-C4' energy: -102.766 flat angles C4'-P-C4' energy: -116.641 flat angles P-C4'-P energy: -70.306 tors. eta vs tors. theta energy: -160.170 Dist. restrs. and SS energy: 17.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -1809.200952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.200952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.903570 (E_RNA) where: Base-Base interactions energy: -1293.075 where: short stacking energy: -523.428 Base-Backbone interact. energy: 0.172 local terms energy: -532.000260 where: bonds (distance) C4'-P energy: -82.712 bonds (distance) P-C4' energy: -89.355 flat angles C4'-P-C4' energy: -114.586 flat angles P-C4'-P energy: -83.188 tors. eta vs tors. theta energy: -162.160 Dist. restrs. and SS energy: 15.703 (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: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -1723.821341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.821341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.728846 (E_RNA) where: Base-Base interactions energy: -1237.016 where: short stacking energy: -481.284 Base-Backbone interact. energy: 0.846 local terms energy: -502.558677 where: bonds (distance) C4'-P energy: -99.373 bonds (distance) P-C4' energy: -85.920 flat angles C4'-P-C4' energy: -101.137 flat angles P-C4'-P energy: -69.957 tors. eta vs tors. theta energy: -146.170 Dist. restrs. and SS energy: 14.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -1649.441161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.441161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.625475 (E_RNA) where: Base-Base interactions energy: -1201.494 where: short stacking energy: -463.108 Base-Backbone interact. energy: 2.168 local terms energy: -458.298635 where: bonds (distance) C4'-P energy: -78.910 bonds (distance) P-C4' energy: -81.501 flat angles C4'-P-C4' energy: -102.201 flat angles P-C4'-P energy: -62.026 tors. eta vs tors. theta energy: -133.661 Dist. restrs. and SS energy: 8.184 (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: 1 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -1620.448819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.448819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.489581 (E_RNA) where: Base-Base interactions energy: -1172.289 where: short stacking energy: -421.171 Base-Backbone interact. energy: -1.057 local terms energy: -457.144105 where: bonds (distance) C4'-P energy: -76.889 bonds (distance) P-C4' energy: -89.365 flat angles C4'-P-C4' energy: -100.559 flat angles P-C4'-P energy: -64.866 tors. eta vs tors. theta energy: -125.465 Dist. restrs. and SS energy: 10.041 (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: 22 Temperature: 1.300000 Total energy: -1598.925164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.925164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.120952 (E_RNA) where: Base-Base interactions energy: -1154.447 where: short stacking energy: -461.471 Base-Backbone interact. energy: 1.234 local terms energy: -456.907365 where: bonds (distance) C4'-P energy: -91.880 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -106.164 flat angles P-C4'-P energy: -62.074 tors. eta vs tors. theta energy: -133.682 Dist. restrs. and SS energy: 11.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -1509.054043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.054043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.106550 (E_RNA) where: Base-Base interactions energy: -1102.927 where: short stacking energy: -430.342 Base-Backbone interact. energy: -0.027 local terms energy: -426.153025 where: bonds (distance) C4'-P energy: -68.207 bonds (distance) P-C4' energy: -80.543 flat angles C4'-P-C4' energy: -93.893 flat angles P-C4'-P energy: -59.764 tors. eta vs tors. theta energy: -123.745 Dist. restrs. and SS energy: 20.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -2011.458671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.458671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.180547 (E_RNA) where: Base-Base interactions energy: -1449.074 where: short stacking energy: -614.536 Base-Backbone interact. energy: 3.249 local terms energy: -571.355122 where: bonds (distance) C4'-P energy: -85.422 bonds (distance) P-C4' energy: -103.362 flat angles C4'-P-C4' energy: -112.964 flat angles P-C4'-P energy: -86.850 tors. eta vs tors. theta energy: -182.758 Dist. restrs. and SS energy: 5.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1999.179846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.179846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.673774 (E_RNA) where: Base-Base interactions energy: -1428.031 where: short stacking energy: -590.169 Base-Backbone interact. energy: -0.465 local terms energy: -574.177833 where: bonds (distance) C4'-P energy: -97.256 bonds (distance) P-C4' energy: -90.247 flat angles C4'-P-C4' energy: -124.432 flat angles P-C4'-P energy: -79.137 tors. eta vs tors. theta energy: -183.106 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -1880.511621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.511621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.869923 (E_RNA) where: Base-Base interactions energy: -1347.733 where: short stacking energy: -545.954 Base-Backbone interact. energy: 1.018 local terms energy: -547.155182 where: bonds (distance) C4'-P energy: -106.172 bonds (distance) P-C4' energy: -94.568 flat angles C4'-P-C4' energy: -117.978 flat angles P-C4'-P energy: -66.843 tors. eta vs tors. theta energy: -161.594 Dist. restrs. and SS energy: 13.358 (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: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -1868.935245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.935245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.267190 (E_RNA) where: Base-Base interactions energy: -1325.289 where: short stacking energy: -521.985 Base-Backbone interact. energy: 0.053 local terms energy: -554.030460 where: bonds (distance) C4'-P energy: -87.975 bonds (distance) P-C4' energy: -109.200 flat angles C4'-P-C4' energy: -116.803 flat angles P-C4'-P energy: -81.699 tors. eta vs tors. theta energy: -158.353 Dist. restrs. and SS energy: 10.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -1841.029621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.029621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.668490 (E_RNA) where: Base-Base interactions energy: -1329.656 where: short stacking energy: -544.680 Base-Backbone interact. energy: -1.113 local terms energy: -520.899557 where: bonds (distance) C4'-P energy: -84.643 bonds (distance) P-C4' energy: -95.911 flat angles C4'-P-C4' energy: -105.951 flat angles P-C4'-P energy: -73.059 tors. eta vs tors. theta energy: -161.335 Dist. restrs. and SS energy: 10.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -1728.633240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.633240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.930730 (E_RNA) where: Base-Base interactions energy: -1247.850 where: short stacking energy: -484.925 Base-Backbone interact. energy: 1.659 local terms energy: -495.739416 where: bonds (distance) C4'-P energy: -82.619 bonds (distance) P-C4' energy: -97.025 flat angles C4'-P-C4' energy: -101.566 flat angles P-C4'-P energy: -61.850 tors. eta vs tors. theta energy: -152.679 Dist. restrs. and SS energy: 13.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -1647.659467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.659467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.094901 (E_RNA) where: Base-Base interactions energy: -1185.079 where: short stacking energy: -457.543 Base-Backbone interact. energy: -2.296 local terms energy: -473.719690 where: bonds (distance) C4'-P energy: -81.007 bonds (distance) P-C4' energy: -86.153 flat angles C4'-P-C4' energy: -105.806 flat angles P-C4'-P energy: -60.007 tors. eta vs tors. theta energy: -140.747 Dist. restrs. and SS energy: 13.435 (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: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -1609.373274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.373274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.327894 (E_RNA) where: Base-Base interactions energy: -1173.687 where: short stacking energy: -449.893 Base-Backbone interact. energy: -1.852 local terms energy: -450.788565 where: bonds (distance) C4'-P energy: -88.146 bonds (distance) P-C4' energy: -74.373 flat angles C4'-P-C4' energy: -87.992 flat angles P-C4'-P energy: -69.952 tors. eta vs tors. theta energy: -130.326 Dist. restrs. and SS energy: 16.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -1621.029682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.029682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.114007 (E_RNA) where: Base-Base interactions energy: -1133.455 where: short stacking energy: -442.732 Base-Backbone interact. energy: -2.757 local terms energy: -502.902563 where: bonds (distance) C4'-P energy: -91.154 bonds (distance) P-C4' energy: -88.624 flat angles C4'-P-C4' energy: -109.780 flat angles P-C4'-P energy: -75.181 tors. eta vs tors. theta energy: -138.164 Dist. restrs. and SS energy: 18.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -1555.462341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.462341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.538215 (E_RNA) where: Base-Base interactions energy: -1130.597 where: short stacking energy: -431.238 Base-Backbone interact. energy: -2.018 local terms energy: -431.923038 where: bonds (distance) C4'-P energy: -71.928 bonds (distance) P-C4' energy: -77.863 flat angles C4'-P-C4' energy: -89.576 flat angles P-C4'-P energy: -52.924 tors. eta vs tors. theta energy: -139.633 Dist. restrs. and SS energy: 9.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -2004.138977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.138977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.037173 (E_RNA) where: Base-Base interactions energy: -1408.569 where: short stacking energy: -576.099 Base-Backbone interact. energy: -2.652 local terms energy: -602.815979 where: bonds (distance) C4'-P energy: -111.924 bonds (distance) P-C4' energy: -108.202 flat angles C4'-P-C4' energy: -125.281 flat angles P-C4'-P energy: -80.888 tors. eta vs tors. theta energy: -176.522 Dist. restrs. and SS energy: 9.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -2007.450212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.450212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.741763 (E_RNA) where: Base-Base interactions energy: -1425.792 where: short stacking energy: -589.579 Base-Backbone interact. energy: -1.419 local terms energy: -584.530463 where: bonds (distance) C4'-P energy: -99.224 bonds (distance) P-C4' energy: -101.471 flat angles C4'-P-C4' energy: -114.420 flat angles P-C4'-P energy: -88.659 tors. eta vs tors. theta energy: -180.755 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: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1883.038713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.038713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1892.000419 (E_RNA) where: Base-Base interactions energy: -1345.801 where: short stacking energy: -539.321 Base-Backbone interact. energy: 0.899 local terms energy: -547.098216 where: bonds (distance) C4'-P energy: -102.608 bonds (distance) P-C4' energy: -99.569 flat angles C4'-P-C4' energy: -111.847 flat angles P-C4'-P energy: -75.431 tors. eta vs tors. theta energy: -157.644 Dist. restrs. and SS energy: 8.962 (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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1852.963574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.963574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.721439 (E_RNA) where: Base-Base interactions energy: -1307.847 where: short stacking energy: -541.156 Base-Backbone interact. energy: 0.249 local terms energy: -557.122656 where: bonds (distance) C4'-P energy: -98.829 bonds (distance) P-C4' energy: -108.306 flat angles C4'-P-C4' energy: -116.663 flat angles P-C4'-P energy: -74.925 tors. eta vs tors. theta energy: -158.401 Dist. restrs. and SS energy: 11.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -1782.484229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.484229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.256786 (E_RNA) where: Base-Base interactions energy: -1260.095 where: short stacking energy: -501.184 Base-Backbone interact. energy: -1.219 local terms energy: -530.943341 where: bonds (distance) C4'-P energy: -95.745 bonds (distance) P-C4' energy: -96.765 flat angles C4'-P-C4' energy: -102.847 flat angles P-C4'-P energy: -76.855 tors. eta vs tors. theta energy: -158.733 Dist. restrs. and SS energy: 9.773 (S_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: 24 Temperature: 1.150000 Total energy: -1818.763921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.763921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.711492 (E_RNA) where: Base-Base interactions energy: -1317.095 where: short stacking energy: -517.984 Base-Backbone interact. energy: -1.164 local terms energy: -515.452008 where: bonds (distance) C4'-P energy: -74.418 bonds (distance) P-C4' energy: -101.300 flat angles C4'-P-C4' energy: -106.737 flat angles P-C4'-P energy: -78.395 tors. eta vs tors. theta energy: -154.602 Dist. restrs. and SS energy: 14.948 (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: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -1660.007602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.007602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.948864 (E_RNA) where: Base-Base interactions energy: -1183.214 where: short stacking energy: -438.297 Base-Backbone interact. energy: 4.168 local terms energy: -494.903585 where: bonds (distance) C4'-P energy: -83.007 bonds (distance) P-C4' energy: -98.221 flat angles C4'-P-C4' energy: -108.165 flat angles P-C4'-P energy: -69.736 tors. eta vs tors. theta energy: -135.774 Dist. restrs. and SS energy: 13.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -1581.003713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.003713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.545453 (E_RNA) where: Base-Base interactions energy: -1143.128 where: short stacking energy: -437.006 Base-Backbone interact. energy: -0.240 local terms energy: -459.177859 where: bonds (distance) C4'-P energy: -76.273 bonds (distance) P-C4' energy: -82.843 flat angles C4'-P-C4' energy: -99.144 flat angles P-C4'-P energy: -72.173 tors. eta vs tors. theta energy: -128.744 Dist. restrs. and SS energy: 21.542 (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: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -1582.508328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.508328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.544230 (E_RNA) where: Base-Base interactions energy: -1140.721 where: short stacking energy: -458.919 Base-Backbone interact. energy: 1.022 local terms energy: -457.845259 where: bonds (distance) C4'-P energy: -83.389 bonds (distance) P-C4' energy: -88.778 flat angles C4'-P-C4' energy: -100.650 flat angles P-C4'-P energy: -55.580 tors. eta vs tors. theta energy: -129.448 Dist. restrs. and SS energy: 15.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -1557.279260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.279260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.345309 (E_RNA) where: Base-Base interactions energy: -1126.699 where: short stacking energy: -457.617 Base-Backbone interact. energy: -0.442 local terms energy: -452.204213 where: bonds (distance) C4'-P energy: -84.779 bonds (distance) P-C4' energy: -79.033 flat angles C4'-P-C4' energy: -97.101 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -129.263 Dist. restrs. and SS energy: 22.066 (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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1992.406299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.406299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.110287 (E_RNA) where: Base-Base interactions energy: -1416.101 where: short stacking energy: -569.598 Base-Backbone interact. energy: 0.556 local terms energy: -582.565189 where: bonds (distance) C4'-P energy: -109.424 bonds (distance) P-C4' energy: -105.141 flat angles C4'-P-C4' energy: -110.384 flat angles P-C4'-P energy: -84.500 tors. eta vs tors. theta energy: -173.116 Dist. restrs. and SS energy: 5.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -2020.800772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.800772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.888263 (E_RNA) where: Base-Base interactions energy: -1419.450 where: short stacking energy: -587.388 Base-Backbone interact. energy: -0.119 local terms energy: -607.319370 where: bonds (distance) C4'-P energy: -106.856 bonds (distance) P-C4' energy: -107.631 flat angles C4'-P-C4' energy: -126.090 flat angles P-C4'-P energy: -86.038 tors. eta vs tors. theta energy: -180.705 Dist. restrs. and SS energy: 6.087 (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: 25 Temperature: 1.000000 Total energy: -1875.971883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.971883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.332446 (E_RNA) where: Base-Base interactions energy: -1348.052 where: short stacking energy: -547.298 Base-Backbone interact. energy: 2.078 local terms energy: -543.358502 where: bonds (distance) C4'-P energy: -102.862 bonds (distance) P-C4' energy: -102.584 flat angles C4'-P-C4' energy: -107.330 flat angles P-C4'-P energy: -71.866 tors. eta vs tors. theta energy: -158.717 Dist. restrs. and SS energy: 13.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1823.593415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.593415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.523153 (E_RNA) where: Base-Base interactions energy: -1313.835 where: short stacking energy: -516.658 Base-Backbone interact. energy: 1.579 local terms energy: -520.267115 where: bonds (distance) C4'-P energy: -90.201 bonds (distance) P-C4' energy: -89.502 flat angles C4'-P-C4' energy: -117.500 flat angles P-C4'-P energy: -66.788 tors. eta vs tors. theta energy: -156.277 Dist. restrs. and SS energy: 8.930 (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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -1793.175028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.175028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.330636 (E_RNA) where: Base-Base interactions energy: -1253.279 where: short stacking energy: -510.294 Base-Backbone interact. energy: 1.289 local terms energy: -552.340466 where: bonds (distance) C4'-P energy: -95.465 bonds (distance) P-C4' energy: -100.544 flat angles C4'-P-C4' energy: -124.471 flat angles P-C4'-P energy: -71.838 tors. eta vs tors. theta energy: -160.022 Dist. restrs. and SS energy: 11.156 (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: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -1752.527967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.527967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.944566 (E_RNA) where: Base-Base interactions energy: -1253.434 where: short stacking energy: -494.836 Base-Backbone interact. energy: 1.559 local terms energy: -514.070100 where: bonds (distance) C4'-P energy: -99.114 bonds (distance) P-C4' energy: -93.827 flat angles C4'-P-C4' energy: -109.177 flat angles P-C4'-P energy: -64.553 tors. eta vs tors. theta energy: -147.400 Dist. restrs. and SS energy: 13.417 (S_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: -1669.247840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.247840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.084841 (E_RNA) where: Base-Base interactions energy: -1201.015 where: short stacking energy: -475.567 Base-Backbone interact. energy: -0.766 local terms energy: -477.303681 where: bonds (distance) C4'-P energy: -89.759 bonds (distance) P-C4' energy: -84.942 flat angles C4'-P-C4' energy: -106.317 flat angles P-C4'-P energy: -61.747 tors. eta vs tors. theta energy: -134.540 Dist. restrs. and SS energy: 9.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -1651.413230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.413230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.309801 (E_RNA) where: Base-Base interactions energy: -1211.496 where: short stacking energy: -477.124 Base-Backbone interact. energy: 1.010 local terms energy: -449.823195 where: bonds (distance) C4'-P energy: -86.643 bonds (distance) P-C4' energy: -61.621 flat angles C4'-P-C4' energy: -88.965 flat angles P-C4'-P energy: -73.277 tors. eta vs tors. theta energy: -139.318 Dist. restrs. and SS energy: 8.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -1534.389203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.389203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.316559 (E_RNA) where: Base-Base interactions energy: -1150.116 where: short stacking energy: -440.301 Base-Backbone interact. energy: -3.040 local terms energy: -414.160420 where: bonds (distance) C4'-P energy: -76.201 bonds (distance) P-C4' energy: -69.123 flat angles C4'-P-C4' energy: -93.775 flat angles P-C4'-P energy: -49.326 tors. eta vs tors. theta energy: -125.736 Dist. restrs. and SS energy: 32.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -1543.859174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.859174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.993550 (E_RNA) where: Base-Base interactions energy: -1131.471 where: short stacking energy: -445.764 Base-Backbone interact. energy: -1.137 local terms energy: -436.385159 where: bonds (distance) C4'-P energy: -60.576 bonds (distance) P-C4' energy: -85.583 flat angles C4'-P-C4' energy: -94.566 flat angles P-C4'-P energy: -59.612 tors. eta vs tors. theta energy: -136.048 Dist. restrs. and SS energy: 25.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1996.933353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.933353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.182334 (E_RNA) where: Base-Base interactions energy: -1427.057 where: short stacking energy: -580.339 Base-Backbone interact. energy: 4.556 local terms energy: -580.680968 where: bonds (distance) C4'-P energy: -114.189 bonds (distance) P-C4' energy: -97.879 flat angles C4'-P-C4' energy: -122.037 flat angles P-C4'-P energy: -74.978 tors. eta vs tors. theta energy: -171.598 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -2027.387155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.387155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.987360 (E_RNA) where: Base-Base interactions energy: -1444.396 where: short stacking energy: -574.968 Base-Backbone interact. energy: -2.134 local terms energy: -585.456786 where: bonds (distance) C4'-P energy: -95.613 bonds (distance) P-C4' energy: -99.445 flat angles C4'-P-C4' energy: -129.305 flat angles P-C4'-P energy: -80.117 tors. eta vs tors. theta energy: -180.977 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1894.007287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.007287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.048752 (E_RNA) where: Base-Base interactions energy: -1365.113 where: short stacking energy: -548.676 Base-Backbone interact. energy: 1.065 local terms energy: -539.000690 where: bonds (distance) C4'-P energy: -92.381 bonds (distance) P-C4' energy: -95.102 flat angles C4'-P-C4' energy: -113.837 flat angles P-C4'-P energy: -75.961 tors. eta vs tors. theta energy: -161.720 Dist. restrs. and SS energy: 9.041 (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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1822.283945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.283945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.137474 (E_RNA) where: Base-Base interactions energy: -1293.187 where: short stacking energy: -516.320 Base-Backbone interact. energy: 0.061 local terms energy: -536.011818 where: bonds (distance) C4'-P energy: -92.432 bonds (distance) P-C4' energy: -94.771 flat angles C4'-P-C4' energy: -113.018 flat angles P-C4'-P energy: -72.301 tors. eta vs tors. theta energy: -163.491 Dist. restrs. and SS energy: 6.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -1799.299754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.299754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.983778 (E_RNA) where: Base-Base interactions energy: -1280.104 where: short stacking energy: -522.081 Base-Backbone interact. energy: 0.446 local terms energy: -533.325672 where: bonds (distance) C4'-P energy: -106.229 bonds (distance) P-C4' energy: -100.508 flat angles C4'-P-C4' energy: -102.177 flat angles P-C4'-P energy: -64.314 tors. eta vs tors. theta energy: -160.098 Dist. restrs. and SS energy: 13.684 (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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -1808.659213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.659213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.794874 (E_RNA) where: Base-Base interactions energy: -1298.388 where: short stacking energy: -530.506 Base-Backbone interact. energy: 0.214 local terms energy: -524.620818 where: bonds (distance) C4'-P energy: -82.749 bonds (distance) P-C4' energy: -90.776 flat angles C4'-P-C4' energy: -113.492 flat angles P-C4'-P energy: -68.045 tors. eta vs tors. theta energy: -169.560 Dist. restrs. and SS energy: 14.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -1723.094708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.094708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.693028 (E_RNA) where: Base-Base interactions energy: -1248.471 where: short stacking energy: -489.184 Base-Backbone interact. energy: -0.824 local terms energy: -487.397694 where: bonds (distance) C4'-P energy: -83.124 bonds (distance) P-C4' energy: -85.494 flat angles C4'-P-C4' energy: -106.753 flat angles P-C4'-P energy: -65.161 tors. eta vs tors. theta energy: -146.865 Dist. restrs. and SS energy: 13.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -1605.509218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.509218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.362116 (E_RNA) where: Base-Base interactions energy: -1151.300 where: short stacking energy: -454.115 Base-Backbone interact. energy: 0.539 local terms energy: -472.600448 where: bonds (distance) C4'-P energy: -85.971 bonds (distance) P-C4' energy: -82.302 flat angles C4'-P-C4' energy: -103.740 flat angles P-C4'-P energy: -61.815 tors. eta vs tors. theta energy: -138.772 Dist. restrs. and SS energy: 17.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -1556.864641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.864641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.087088 (E_RNA) where: Base-Base interactions energy: -1134.746 where: short stacking energy: -438.341 Base-Backbone interact. energy: -0.770 local terms energy: -436.570912 where: bonds (distance) C4'-P energy: -71.081 bonds (distance) P-C4' energy: -88.321 flat angles C4'-P-C4' energy: -95.741 flat angles P-C4'-P energy: -53.477 tors. eta vs tors. theta energy: -127.951 Dist. restrs. and SS energy: 15.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -1451.940547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1451.940547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.593354 (E_RNA) where: Base-Base interactions energy: -1044.115 where: short stacking energy: -385.955 Base-Backbone interact. energy: -1.435 local terms energy: -431.042579 where: bonds (distance) C4'-P energy: -83.545 bonds (distance) P-C4' energy: -78.028 flat angles C4'-P-C4' energy: -87.043 flat angles P-C4'-P energy: -61.094 tors. eta vs tors. theta energy: -121.332 Dist. restrs. and SS energy: 24.653 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -2012.284037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.284037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.790284 (E_RNA) where: Base-Base interactions energy: -1422.833 where: short stacking energy: -571.443 Base-Backbone interact. energy: -1.178 local terms energy: -594.779173 where: bonds (distance) C4'-P energy: -108.925 bonds (distance) P-C4' energy: -111.356 flat angles C4'-P-C4' energy: -112.853 flat angles P-C4'-P energy: -87.058 tors. eta vs tors. theta energy: -174.588 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -2029.824290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.824290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.359501 (E_RNA) where: Base-Base interactions energy: -1432.500 where: short stacking energy: -604.944 Base-Backbone interact. energy: -0.364 local terms energy: -601.495285 where: bonds (distance) C4'-P energy: -95.362 bonds (distance) P-C4' energy: -101.009 flat angles C4'-P-C4' energy: -122.116 flat angles P-C4'-P energy: -92.117 tors. eta vs tors. theta energy: -190.891 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: 3, replica: 6 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1889.927622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.927622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.672215 (E_RNA) where: Base-Base interactions energy: -1341.228 where: short stacking energy: -526.008 Base-Backbone interact. energy: -2.540 local terms energy: -552.904914 where: bonds (distance) C4'-P energy: -95.965 bonds (distance) P-C4' energy: -104.291 flat angles C4'-P-C4' energy: -115.276 flat angles P-C4'-P energy: -79.675 tors. eta vs tors. theta energy: -157.698 Dist. restrs. and SS energy: 6.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1821.707284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.707284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.137367 (E_RNA) where: Base-Base interactions energy: -1295.527 where: short stacking energy: -520.727 Base-Backbone interact. energy: -1.847 local terms energy: -533.764115 where: bonds (distance) C4'-P energy: -101.172 bonds (distance) P-C4' energy: -77.246 flat angles C4'-P-C4' energy: -117.944 flat angles P-C4'-P energy: -80.083 tors. eta vs tors. theta energy: -157.320 Dist. restrs. and SS energy: 9.430 (S_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: 27 Temperature: 1.100000 Total energy: -1814.178444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.178444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.225455 (E_RNA) where: Base-Base interactions energy: -1288.926 where: short stacking energy: -533.790 Base-Backbone interact. energy: -0.553 local terms energy: -539.746538 where: bonds (distance) C4'-P energy: -108.446 bonds (distance) P-C4' energy: -95.058 flat angles C4'-P-C4' energy: -116.789 flat angles P-C4'-P energy: -56.135 tors. eta vs tors. theta energy: -163.318 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: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -1766.774714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.774714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.244914 (E_RNA) where: Base-Base interactions energy: -1255.731 where: short stacking energy: -504.088 Base-Backbone interact. energy: 0.737 local terms energy: -526.250851 where: bonds (distance) C4'-P energy: -93.903 bonds (distance) P-C4' energy: -98.227 flat angles C4'-P-C4' energy: -105.536 flat angles P-C4'-P energy: -68.032 tors. eta vs tors. theta energy: -160.553 Dist. restrs. and SS energy: 14.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -1740.620657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.620657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.419542 (E_RNA) where: Base-Base interactions energy: -1237.980 where: short stacking energy: -488.518 Base-Backbone interact. energy: -0.688 local terms energy: -516.751105 where: bonds (distance) C4'-P energy: -75.243 bonds (distance) P-C4' energy: -97.663 flat angles C4'-P-C4' energy: -112.710 flat angles P-C4'-P energy: -75.379 tors. eta vs tors. theta energy: -155.756 Dist. restrs. and SS energy: 14.799 (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: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -1618.405380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.405380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.107460 (E_RNA) where: Base-Base interactions energy: -1159.084 where: short stacking energy: -470.359 Base-Backbone interact. energy: 1.006 local terms energy: -474.029506 where: bonds (distance) C4'-P energy: -84.863 bonds (distance) P-C4' energy: -87.735 flat angles C4'-P-C4' energy: -88.144 flat angles P-C4'-P energy: -70.940 tors. eta vs tors. theta energy: -142.347 Dist. restrs. and SS energy: 13.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -1568.748851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.748851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.530770 (E_RNA) where: Base-Base interactions energy: -1115.381 where: short stacking energy: -434.605 Base-Backbone interact. energy: -0.121 local terms energy: -472.028757 where: bonds (distance) C4'-P energy: -81.975 bonds (distance) P-C4' energy: -95.937 flat angles C4'-P-C4' energy: -98.370 flat angles P-C4'-P energy: -55.523 tors. eta vs tors. theta energy: -140.224 Dist. restrs. and SS energy: 18.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -1462.971605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.971605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1481.383701 (E_RNA) where: Base-Base interactions energy: -1075.333 where: short stacking energy: -414.083 Base-Backbone interact. energy: 1.833 local terms energy: -407.882963 where: bonds (distance) C4'-P energy: -74.114 bonds (distance) P-C4' energy: -82.354 flat angles C4'-P-C4' energy: -94.626 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -110.771 Dist. restrs. and SS energy: 18.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -2077.588458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.588458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.499602 (E_RNA) where: Base-Base interactions energy: -1481.628 where: short stacking energy: -610.868 Base-Backbone interact. energy: -0.447 local terms energy: -600.424888 where: bonds (distance) C4'-P energy: -100.223 bonds (distance) P-C4' energy: -104.588 flat angles C4'-P-C4' energy: -126.223 flat angles P-C4'-P energy: -81.954 tors. eta vs tors. theta energy: -187.437 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: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -2000.826638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.826638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.473421 (E_RNA) where: Base-Base interactions energy: -1423.742 where: short stacking energy: -578.953 Base-Backbone interact. energy: 0.350 local terms energy: -584.081308 where: bonds (distance) C4'-P energy: -100.203 bonds (distance) P-C4' energy: -101.093 flat angles C4'-P-C4' energy: -116.754 flat angles P-C4'-P energy: -85.672 tors. eta vs tors. theta energy: -180.359 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1918.762689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.762689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.054747 (E_RNA) where: Base-Base interactions energy: -1371.229 where: short stacking energy: -538.226 Base-Backbone interact. energy: 0.328 local terms energy: -553.154521 where: bonds (distance) C4'-P energy: -97.491 bonds (distance) P-C4' energy: -103.519 flat angles C4'-P-C4' energy: -117.271 flat angles P-C4'-P energy: -70.961 tors. eta vs tors. theta energy: -163.913 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -1841.398377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.398377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.828450 (E_RNA) where: Base-Base interactions energy: -1299.468 where: short stacking energy: -525.921 Base-Backbone interact. energy: -2.832 local terms energy: -550.529078 where: bonds (distance) C4'-P energy: -90.317 bonds (distance) P-C4' energy: -99.233 flat angles C4'-P-C4' energy: -121.592 flat angles P-C4'-P energy: -88.153 tors. eta vs tors. theta energy: -151.234 Dist. restrs. and SS energy: 11.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -1809.917569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.917569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.115145 (E_RNA) where: Base-Base interactions energy: -1301.566 where: short stacking energy: -531.381 Base-Backbone interact. energy: -1.443 local terms energy: -519.106324 where: bonds (distance) C4'-P energy: -84.659 bonds (distance) P-C4' energy: -89.593 flat angles C4'-P-C4' energy: -115.638 flat angles P-C4'-P energy: -68.938 tors. eta vs tors. theta energy: -160.278 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -1744.713089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.713089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.609428 (E_RNA) where: Base-Base interactions energy: -1262.926 where: short stacking energy: -495.376 Base-Backbone interact. energy: 0.162 local terms energy: -497.845886 where: bonds (distance) C4'-P energy: -85.666 bonds (distance) P-C4' energy: -90.581 flat angles C4'-P-C4' energy: -110.224 flat angles P-C4'-P energy: -64.724 tors. eta vs tors. theta energy: -146.650 Dist. restrs. and SS energy: 15.896 (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: 28 Temperature: 1.200000 Total energy: -1740.259422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.259422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.637273 (E_RNA) where: Base-Base interactions energy: -1237.893 where: short stacking energy: -500.506 Base-Backbone interact. energy: -1.628 local terms energy: -511.116170 where: bonds (distance) C4'-P energy: -77.186 bonds (distance) P-C4' energy: -91.699 flat angles C4'-P-C4' energy: -117.677 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -158.180 Dist. restrs. and SS energy: 10.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -1632.478142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.478142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.670250 (E_RNA) where: Base-Base interactions energy: -1147.316 where: short stacking energy: -488.281 Base-Backbone interact. energy: 1.787 local terms energy: -507.141422 where: bonds (distance) C4'-P energy: -85.843 bonds (distance) P-C4' energy: -103.333 flat angles C4'-P-C4' energy: -113.005 flat angles P-C4'-P energy: -75.518 tors. eta vs tors. theta energy: -129.442 Dist. restrs. and SS energy: 20.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -1524.819545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.819545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.620816 (E_RNA) where: Base-Base interactions energy: -1120.173 where: short stacking energy: -447.845 Base-Backbone interact. energy: -1.348 local terms energy: -420.100071 where: bonds (distance) C4'-P energy: -65.889 bonds (distance) P-C4' energy: -81.948 flat angles C4'-P-C4' energy: -86.236 flat angles P-C4'-P energy: -55.654 tors. eta vs tors. theta energy: -130.373 Dist. restrs. and SS energy: 16.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -1507.806883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.806883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.560272 (E_RNA) where: Base-Base interactions energy: -1102.920 where: short stacking energy: -422.987 Base-Backbone interact. energy: 4.000 local terms energy: -432.639911 where: bonds (distance) C4'-P energy: -87.179 bonds (distance) P-C4' energy: -69.917 flat angles C4'-P-C4' energy: -96.253 flat angles P-C4'-P energy: -48.072 tors. eta vs tors. theta energy: -131.219 Dist. restrs. and SS energy: 23.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -2094.530332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.530332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.251466 (E_RNA) where: Base-Base interactions energy: -1473.601 where: short stacking energy: -600.934 Base-Backbone interact. energy: 0.966 local terms energy: -626.616230 where: bonds (distance) C4'-P energy: -106.830 bonds (distance) P-C4' energy: -109.987 flat angles C4'-P-C4' energy: -130.765 flat angles P-C4'-P energy: -89.591 tors. eta vs tors. theta energy: -189.443 Dist. restrs. and SS energy: 4.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -2027.683191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.683191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.901992 (E_RNA) where: Base-Base interactions energy: -1445.714 where: short stacking energy: -588.096 Base-Backbone interact. energy: -0.475 local terms energy: -585.712420 where: bonds (distance) C4'-P energy: -104.743 bonds (distance) P-C4' energy: -87.949 flat angles C4'-P-C4' energy: -123.316 flat angles P-C4'-P energy: -89.293 tors. eta vs tors. theta energy: -180.412 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1896.419387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.419387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.726518 (E_RNA) where: Base-Base interactions energy: -1376.444 where: short stacking energy: -544.521 Base-Backbone interact. energy: -1.771 local terms energy: -526.511527 where: bonds (distance) C4'-P energy: -91.343 bonds (distance) P-C4' energy: -87.510 flat angles C4'-P-C4' energy: -110.625 flat angles P-C4'-P energy: -77.934 tors. eta vs tors. theta energy: -159.099 Dist. restrs. and SS energy: 8.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -1822.613144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.613144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.924935 (E_RNA) where: Base-Base interactions energy: -1301.280 where: short stacking energy: -502.883 Base-Backbone interact. energy: 0.847 local terms energy: -529.491889 where: bonds (distance) C4'-P energy: -106.836 bonds (distance) P-C4' energy: -96.945 flat angles C4'-P-C4' energy: -108.482 flat angles P-C4'-P energy: -69.727 tors. eta vs tors. theta energy: -147.501 Dist. restrs. and SS energy: 7.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -1792.290008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.290008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.075864 (E_RNA) where: Base-Base interactions energy: -1282.288 where: short stacking energy: -515.179 Base-Backbone interact. energy: -0.770 local terms energy: -521.017487 where: bonds (distance) C4'-P energy: -87.017 bonds (distance) P-C4' energy: -92.037 flat angles C4'-P-C4' energy: -119.991 flat angles P-C4'-P energy: -70.465 tors. eta vs tors. theta energy: -151.508 Dist. restrs. and SS energy: 11.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -1794.375639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.375639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.018579 (E_RNA) where: Base-Base interactions energy: -1283.886 where: short stacking energy: -510.066 Base-Backbone interact. energy: 0.268 local terms energy: -521.400961 where: bonds (distance) C4'-P energy: -92.672 bonds (distance) P-C4' energy: -82.941 flat angles C4'-P-C4' energy: -111.290 flat angles P-C4'-P energy: -75.208 tors. eta vs tors. theta energy: -159.290 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -1732.853202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.853202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.436509 (E_RNA) where: Base-Base interactions energy: -1242.197 where: short stacking energy: -505.854 Base-Backbone interact. energy: -0.573 local terms energy: -500.667074 where: bonds (distance) C4'-P energy: -83.273 bonds (distance) P-C4' energy: -77.188 flat angles C4'-P-C4' energy: -115.144 flat angles P-C4'-P energy: -57.715 tors. eta vs tors. theta energy: -167.348 Dist. restrs. and SS energy: 10.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -1562.783371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.783371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.148081 (E_RNA) where: Base-Base interactions energy: -1120.773 where: short stacking energy: -434.790 Base-Backbone interact. energy: 1.189 local terms energy: -458.564021 where: bonds (distance) C4'-P energy: -77.553 bonds (distance) P-C4' energy: -96.366 flat angles C4'-P-C4' energy: -98.912 flat angles P-C4'-P energy: -64.997 tors. eta vs tors. theta energy: -120.737 Dist. restrs. and SS energy: 15.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -1513.508818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1513.508818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.781305 (E_RNA) where: Base-Base interactions energy: -1089.169 where: short stacking energy: -407.548 Base-Backbone interact. energy: -2.963 local terms energy: -439.649193 where: bonds (distance) C4'-P energy: -72.373 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -118.748 flat angles P-C4'-P energy: -64.057 tors. eta vs tors. theta energy: -125.204 Dist. restrs. and SS energy: 18.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -1489.660731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1489.660731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.446277 (E_RNA) where: Base-Base interactions energy: -1088.344 where: short stacking energy: -417.245 Base-Backbone interact. energy: 1.386 local terms energy: -421.488718 where: bonds (distance) C4'-P energy: -70.070 bonds (distance) P-C4' energy: -90.436 flat angles C4'-P-C4' energy: -88.494 flat angles P-C4'-P energy: -55.093 tors. eta vs tors. theta energy: -117.397 Dist. restrs. and SS energy: 18.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -2101.186640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.186640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.615610 (E_RNA) where: Base-Base interactions energy: -1485.691 where: short stacking energy: -602.424 Base-Backbone interact. energy: 1.042 local terms energy: -620.967050 where: bonds (distance) C4'-P energy: -104.382 bonds (distance) P-C4' energy: -107.714 flat angles C4'-P-C4' energy: -130.362 flat angles P-C4'-P energy: -88.718 tors. eta vs tors. theta energy: -189.791 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -2018.631621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.021180 (E_RNA) where: Base-Base interactions energy: -1432.446 where: short stacking energy: -586.842 Base-Backbone interact. energy: -1.010 local terms energy: -591.564992 where: bonds (distance) C4'-P energy: -104.764 bonds (distance) P-C4' energy: -101.205 flat angles C4'-P-C4' energy: -120.303 flat angles P-C4'-P energy: -83.057 tors. eta vs tors. theta energy: -182.235 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1913.775479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.775479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.120541 (E_RNA) where: Base-Base interactions energy: -1365.846 where: short stacking energy: -550.662 Base-Backbone interact. energy: -1.187 local terms energy: -556.086648 where: bonds (distance) C4'-P energy: -96.602 bonds (distance) P-C4' energy: -107.622 flat angles C4'-P-C4' energy: -111.351 flat angles P-C4'-P energy: -76.136 tors. eta vs tors. theta energy: -164.376 Dist. restrs. and SS energy: 9.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -1809.694175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.694175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.276449 (E_RNA) where: Base-Base interactions energy: -1293.529 where: short stacking energy: -499.456 Base-Backbone interact. energy: -1.155 local terms energy: -521.591883 where: bonds (distance) C4'-P energy: -102.036 bonds (distance) P-C4' energy: -98.546 flat angles C4'-P-C4' energy: -99.110 flat angles P-C4'-P energy: -74.995 tors. eta vs tors. theta energy: -146.905 Dist. restrs. and SS energy: 6.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -1791.427506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.427506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.801011 (E_RNA) where: Base-Base interactions energy: -1297.464 where: short stacking energy: -506.719 Base-Backbone interact. energy: 0.531 local terms energy: -508.867578 where: bonds (distance) C4'-P energy: -73.931 bonds (distance) P-C4' energy: -98.190 flat angles C4'-P-C4' energy: -110.668 flat angles P-C4'-P energy: -69.227 tors. eta vs tors. theta energy: -156.851 Dist. restrs. and SS energy: 14.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -1761.584246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.584246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.527550 (E_RNA) where: Base-Base interactions energy: -1254.692 where: short stacking energy: -499.312 Base-Backbone interact. energy: 0.074 local terms energy: -517.909409 where: bonds (distance) C4'-P energy: -94.219 bonds (distance) P-C4' energy: -97.457 flat angles C4'-P-C4' energy: -112.207 flat angles P-C4'-P energy: -61.961 tors. eta vs tors. theta energy: -152.066 Dist. restrs. and SS energy: 10.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -1732.846277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.846277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.142751 (E_RNA) where: Base-Base interactions energy: -1247.575 where: short stacking energy: -518.262 Base-Backbone interact. energy: 1.029 local terms energy: -501.596142 where: bonds (distance) C4'-P energy: -84.455 bonds (distance) P-C4' energy: -87.117 flat angles C4'-P-C4' energy: -109.919 flat angles P-C4'-P energy: -69.669 tors. eta vs tors. theta energy: -150.437 Dist. restrs. and SS energy: 15.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -1590.876633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.876633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.160961 (E_RNA) where: Base-Base interactions energy: -1127.707 where: short stacking energy: -457.051 Base-Backbone interact. energy: -0.644 local terms energy: -484.809371 where: bonds (distance) C4'-P energy: -78.791 bonds (distance) P-C4' energy: -93.890 flat angles C4'-P-C4' energy: -101.949 flat angles P-C4'-P energy: -68.984 tors. eta vs tors. theta energy: -141.195 Dist. restrs. and SS energy: 22.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -1531.796507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.796507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.641512 (E_RNA) where: Base-Base interactions energy: -1109.234 where: short stacking energy: -449.584 Base-Backbone interact. energy: -0.956 local terms energy: -440.451114 where: bonds (distance) C4'-P energy: -64.581 bonds (distance) P-C4' energy: -84.853 flat angles C4'-P-C4' energy: -93.239 flat angles P-C4'-P energy: -62.973 tors. eta vs tors. theta energy: -134.806 Dist. restrs. and SS energy: 18.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -1524.070664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1524.070664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.563715 (E_RNA) where: Base-Base interactions energy: -1089.036 where: short stacking energy: -430.278 Base-Backbone interact. energy: -0.174 local terms energy: -453.354070 where: bonds (distance) C4'-P energy: -89.292 bonds (distance) P-C4' energy: -86.149 flat angles C4'-P-C4' energy: -102.408 flat angles P-C4'-P energy: -52.582 tors. eta vs tors. theta energy: -122.923 Dist. restrs. and SS energy: 18.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -2105.459315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.459315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.982814 (E_RNA) where: Base-Base interactions energy: -1482.049 where: short stacking energy: -617.134 Base-Backbone interact. energy: 0.405 local terms energy: -628.339060 where: bonds (distance) C4'-P energy: -109.777 bonds (distance) P-C4' energy: -107.872 flat angles C4'-P-C4' energy: -123.608 flat angles P-C4'-P energy: -93.336 tors. eta vs tors. theta energy: -193.747 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -2004.857207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.857207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.879195 (E_RNA) where: Base-Base interactions energy: -1424.750 where: short stacking energy: -591.479 Base-Backbone interact. energy: -1.283 local terms energy: -585.846198 where: bonds (distance) C4'-P energy: -104.998 bonds (distance) P-C4' energy: -94.907 flat angles C4'-P-C4' energy: -119.942 flat angles P-C4'-P energy: -84.378 tors. eta vs tors. theta energy: -181.620 Dist. restrs. and SS energy: 7.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1906.565359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.565359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.956071 (E_RNA) where: Base-Base interactions energy: -1363.396 where: short stacking energy: -551.601 Base-Backbone interact. energy: 2.503 local terms energy: -558.063441 where: bonds (distance) C4'-P energy: -97.456 bonds (distance) P-C4' energy: -100.672 flat angles C4'-P-C4' energy: -110.602 flat angles P-C4'-P energy: -76.107 tors. eta vs tors. theta energy: -173.227 Dist. restrs. and SS energy: 12.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -1806.514990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.514990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.476764 (E_RNA) where: Base-Base interactions energy: -1293.258 where: short stacking energy: -513.994 Base-Backbone interact. energy: -1.212 local terms energy: -527.005938 where: bonds (distance) C4'-P energy: -86.638 bonds (distance) P-C4' energy: -98.132 flat angles C4'-P-C4' energy: -111.696 flat angles P-C4'-P energy: -78.393 tors. eta vs tors. theta energy: -152.147 Dist. restrs. and SS energy: 14.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -1856.023116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.023116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.752055 (E_RNA) where: Base-Base interactions energy: -1320.880 where: short stacking energy: -537.732 Base-Backbone interact. energy: -0.775 local terms energy: -546.096748 where: bonds (distance) C4'-P energy: -81.311 bonds (distance) P-C4' energy: -100.316 flat angles C4'-P-C4' energy: -117.051 flat angles P-C4'-P energy: -79.224 tors. eta vs tors. theta energy: -168.195 Dist. restrs. and SS energy: 11.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -1734.644224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.644224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.397170 (E_RNA) where: Base-Base interactions energy: -1235.905 where: short stacking energy: -495.319 Base-Backbone interact. energy: 1.861 local terms energy: -517.353019 where: bonds (distance) C4'-P energy: -88.106 bonds (distance) P-C4' energy: -93.713 flat angles C4'-P-C4' energy: -108.557 flat angles P-C4'-P energy: -74.746 tors. eta vs tors. theta energy: -152.231 Dist. restrs. and SS energy: 16.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -1716.673007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.673007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.591245 (E_RNA) where: Base-Base interactions energy: -1257.670 where: short stacking energy: -497.250 Base-Backbone interact. energy: 0.415 local terms energy: -475.336512 where: bonds (distance) C4'-P energy: -74.553 bonds (distance) P-C4' energy: -90.707 flat angles C4'-P-C4' energy: -101.660 flat angles P-C4'-P energy: -66.485 tors. eta vs tors. theta energy: -141.931 Dist. restrs. and SS energy: 15.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -1620.834021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.834021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.378117 (E_RNA) where: Base-Base interactions energy: -1141.150 where: short stacking energy: -456.537 Base-Backbone interact. energy: 3.412 local terms energy: -500.640469 where: bonds (distance) C4'-P energy: -104.232 bonds (distance) P-C4' energy: -84.650 flat angles C4'-P-C4' energy: -112.521 flat angles P-C4'-P energy: -66.810 tors. eta vs tors. theta energy: -132.428 Dist. restrs. and SS energy: 17.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -1621.994001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.994001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.951813 (E_RNA) where: Base-Base interactions energy: -1182.402 where: short stacking energy: -476.483 Base-Backbone interact. energy: -0.051 local terms energy: -447.499234 where: bonds (distance) C4'-P energy: -72.242 bonds (distance) P-C4' energy: -72.044 flat angles C4'-P-C4' energy: -112.549 flat angles P-C4'-P energy: -54.429 tors. eta vs tors. theta energy: -136.235 Dist. restrs. and SS energy: 7.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -1530.346384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.346384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.744469 (E_RNA) where: Base-Base interactions energy: -1128.767 where: short stacking energy: -434.675 Base-Backbone interact. energy: 0.413 local terms energy: -418.390094 where: bonds (distance) C4'-P energy: -76.410 bonds (distance) P-C4' energy: -60.442 flat angles C4'-P-C4' energy: -87.568 flat angles P-C4'-P energy: -55.154 tors. eta vs tors. theta energy: -138.816 Dist. restrs. and SS energy: 16.398 (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: 32 Temperature: 0.900000 Total energy: -2091.758859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.758859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.350027 (E_RNA) where: Base-Base interactions energy: -1484.686 where: short stacking energy: -600.440 Base-Backbone interact. energy: -1.260 local terms energy: -611.403568 where: bonds (distance) C4'-P energy: -104.189 bonds (distance) P-C4' energy: -102.002 flat angles C4'-P-C4' energy: -130.092 flat angles P-C4'-P energy: -84.402 tors. eta vs tors. theta energy: -190.718 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -2030.249561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.249561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.625982 (E_RNA) where: Base-Base interactions energy: -1447.972 where: short stacking energy: -613.603 Base-Backbone interact. energy: -0.430 local terms energy: -587.223804 where: bonds (distance) C4'-P energy: -100.912 bonds (distance) P-C4' energy: -86.697 flat angles C4'-P-C4' energy: -127.942 flat angles P-C4'-P energy: -81.196 tors. eta vs tors. theta energy: -190.477 Dist. restrs. and SS energy: 5.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1911.878154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.878154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.449887 (E_RNA) where: Base-Base interactions energy: -1377.090 where: short stacking energy: -552.670 Base-Backbone interact. energy: -0.844 local terms energy: -543.515805 where: bonds (distance) C4'-P energy: -93.912 bonds (distance) P-C4' energy: -83.254 flat angles C4'-P-C4' energy: -121.280 flat angles P-C4'-P energy: -77.729 tors. eta vs tors. theta energy: -167.339 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1822.939246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.939246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.496359 (E_RNA) where: Base-Base interactions energy: -1306.455 where: short stacking energy: -507.973 Base-Backbone interact. energy: 3.665 local terms energy: -525.705813 where: bonds (distance) C4'-P energy: -92.933 bonds (distance) P-C4' energy: -102.666 flat angles C4'-P-C4' energy: -106.378 flat angles P-C4'-P energy: -62.818 tors. eta vs tors. theta energy: -160.911 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -1810.685000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.685000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.174451 (E_RNA) where: Base-Base interactions energy: -1282.354 where: short stacking energy: -511.703 Base-Backbone interact. energy: 2.923 local terms energy: -539.742699 where: bonds (distance) C4'-P energy: -90.124 bonds (distance) P-C4' energy: -95.266 flat angles C4'-P-C4' energy: -105.962 flat angles P-C4'-P energy: -83.723 tors. eta vs tors. theta energy: -164.668 Dist. restrs. and SS energy: 8.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -1726.865683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.865683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.944472 (E_RNA) where: Base-Base interactions energy: -1225.861 where: short stacking energy: -487.387 Base-Backbone interact. energy: -0.060 local terms energy: -507.022718 where: bonds (distance) C4'-P energy: -79.007 bonds (distance) P-C4' energy: -84.218 flat angles C4'-P-C4' energy: -113.109 flat angles P-C4'-P energy: -74.209 tors. eta vs tors. theta energy: -156.481 Dist. restrs. and SS energy: 6.079 (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: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -1699.994418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.994418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.614310 (E_RNA) where: Base-Base interactions energy: -1196.197 where: short stacking energy: -490.850 Base-Backbone interact. energy: -0.084 local terms energy: -522.332592 where: bonds (distance) C4'-P energy: -102.602 bonds (distance) P-C4' energy: -89.521 flat angles C4'-P-C4' energy: -110.495 flat angles P-C4'-P energy: -65.377 tors. eta vs tors. theta energy: -154.337 Dist. restrs. and SS energy: 18.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -1602.396282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.396282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.087286 (E_RNA) where: Base-Base interactions energy: -1158.777 where: short stacking energy: -451.210 Base-Backbone interact. energy: -0.646 local terms energy: -465.664146 where: bonds (distance) C4'-P energy: -72.017 bonds (distance) P-C4' energy: -71.098 flat angles C4'-P-C4' energy: -103.504 flat angles P-C4'-P energy: -75.427 tors. eta vs tors. theta energy: -143.619 Dist. restrs. and SS energy: 22.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -1588.724923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.724923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.007809 (E_RNA) where: Base-Base interactions energy: -1167.976 where: short stacking energy: -462.468 Base-Backbone interact. energy: 0.055 local terms energy: -432.086998 where: bonds (distance) C4'-P energy: -57.138 bonds (distance) P-C4' energy: -82.753 flat angles C4'-P-C4' energy: -80.424 flat angles P-C4'-P energy: -70.910 tors. eta vs tors. theta energy: -140.862 Dist. restrs. and SS energy: 11.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -1540.638338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.638338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.282200 (E_RNA) where: Base-Base interactions energy: -1090.299 where: short stacking energy: -417.415 Base-Backbone interact. energy: 4.102 local terms energy: -468.084955 where: bonds (distance) C4'-P energy: -79.053 bonds (distance) P-C4' energy: -93.108 flat angles C4'-P-C4' energy: -97.103 flat angles P-C4'-P energy: -70.589 tors. eta vs tors. theta energy: -128.231 Dist. restrs. and SS energy: 13.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -2093.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.285869 (E_RNA) where: Base-Base interactions energy: -1500.221 where: short stacking energy: -621.795 Base-Backbone interact. energy: 2.537 local terms energy: -600.601387 where: bonds (distance) C4'-P energy: -105.585 bonds (distance) P-C4' energy: -81.152 flat angles C4'-P-C4' energy: -123.745 flat angles P-C4'-P energy: -103.841 tors. eta vs tors. theta energy: -186.279 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -2005.597522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.597522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.593567 (E_RNA) where: Base-Base interactions energy: -1413.638 where: short stacking energy: -575.791 Base-Backbone interact. energy: -0.026 local terms energy: -597.929044 where: bonds (distance) C4'-P energy: -111.200 bonds (distance) P-C4' energy: -107.655 flat angles C4'-P-C4' energy: -112.099 flat angles P-C4'-P energy: -90.575 tors. eta vs tors. theta energy: -176.400 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: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1905.334755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.334755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.337366 (E_RNA) where: Base-Base interactions energy: -1368.790 where: short stacking energy: -560.265 Base-Backbone interact. energy: 0.015 local terms energy: -547.562340 where: bonds (distance) C4'-P energy: -86.185 bonds (distance) P-C4' energy: -107.315 flat angles C4'-P-C4' energy: -114.776 flat angles P-C4'-P energy: -73.982 tors. eta vs tors. theta energy: -165.305 Dist. restrs. and SS energy: 11.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1867.064657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.064657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.942205 (E_RNA) where: Base-Base interactions energy: -1327.547 where: short stacking energy: -527.949 Base-Backbone interact. energy: -0.689 local terms energy: -545.706088 where: bonds (distance) C4'-P energy: -86.832 bonds (distance) P-C4' energy: -98.595 flat angles C4'-P-C4' energy: -111.368 flat angles P-C4'-P energy: -82.674 tors. eta vs tors. theta energy: -166.237 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -1806.978300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.978300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.054625 (E_RNA) where: Base-Base interactions energy: -1306.523 where: short stacking energy: -519.096 Base-Backbone interact. energy: 0.871 local terms energy: -512.401975 where: bonds (distance) C4'-P energy: -81.327 bonds (distance) P-C4' energy: -87.226 flat angles C4'-P-C4' energy: -108.282 flat angles P-C4'-P energy: -81.176 tors. eta vs tors. theta energy: -154.392 Dist. restrs. and SS energy: 11.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -1768.685225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.685225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.556784 (E_RNA) where: Base-Base interactions energy: -1269.976 where: short stacking energy: -512.008 Base-Backbone interact. energy: -0.377 local terms energy: -509.203672 where: bonds (distance) C4'-P energy: -92.908 bonds (distance) P-C4' energy: -87.355 flat angles C4'-P-C4' energy: -104.565 flat angles P-C4'-P energy: -69.378 tors. eta vs tors. theta energy: -154.998 Dist. restrs. and SS energy: 10.872 (S_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: 33 Temperature: 1.200000 Total energy: -1708.181220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.181220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.321518 (E_RNA) where: Base-Base interactions energy: -1222.655 where: short stacking energy: -488.046 Base-Backbone interact. energy: -0.588 local terms energy: -494.078852 where: bonds (distance) C4'-P energy: -81.452 bonds (distance) P-C4' energy: -79.305 flat angles C4'-P-C4' energy: -101.738 flat angles P-C4'-P energy: -72.998 tors. eta vs tors. theta energy: -158.586 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -1639.799016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.799016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.232594 (E_RNA) where: Base-Base interactions energy: -1159.910 where: short stacking energy: -468.410 Base-Backbone interact. energy: -0.995 local terms energy: -500.327811 where: bonds (distance) C4'-P energy: -89.975 bonds (distance) P-C4' energy: -92.823 flat angles C4'-P-C4' energy: -102.237 flat angles P-C4'-P energy: -69.378 tors. eta vs tors. theta energy: -145.916 Dist. restrs. and SS energy: 21.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -1617.444550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.444550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.120152 (E_RNA) where: Base-Base interactions energy: -1143.197 where: short stacking energy: -440.852 Base-Backbone interact. energy: -0.739 local terms energy: -483.184833 where: bonds (distance) C4'-P energy: -85.072 bonds (distance) P-C4' energy: -87.517 flat angles C4'-P-C4' energy: -89.279 flat angles P-C4'-P energy: -72.509 tors. eta vs tors. theta energy: -148.807 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -1569.295193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.295193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.045303 (E_RNA) where: Base-Base interactions energy: -1121.682 where: short stacking energy: -436.472 Base-Backbone interact. energy: -0.259 local terms energy: -466.104939 where: bonds (distance) C4'-P energy: -86.177 bonds (distance) P-C4' energy: -86.536 flat angles C4'-P-C4' energy: -90.234 flat angles P-C4'-P energy: -65.142 tors. eta vs tors. theta energy: -138.016 Dist. restrs. and SS energy: 18.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -2086.975078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.975078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.092622 (E_RNA) where: Base-Base interactions energy: -1490.795 where: short stacking energy: -616.575 Base-Backbone interact. energy: -1.353 local terms energy: -598.944982 where: bonds (distance) C4'-P energy: -98.941 bonds (distance) P-C4' energy: -104.551 flat angles C4'-P-C4' energy: -123.759 flat angles P-C4'-P energy: -87.204 tors. eta vs tors. theta energy: -184.490 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: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -2026.717424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.717424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.987495 (E_RNA) where: Base-Base interactions energy: -1428.879 where: short stacking energy: -593.350 Base-Backbone interact. energy: 0.462 local terms energy: -602.570495 where: bonds (distance) C4'-P energy: -111.450 bonds (distance) P-C4' energy: -94.255 flat angles C4'-P-C4' energy: -126.806 flat angles P-C4'-P energy: -92.628 tors. eta vs tors. theta energy: -177.431 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1907.453236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.453236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.468226 (E_RNA) where: Base-Base interactions energy: -1387.685 where: short stacking energy: -554.258 Base-Backbone interact. energy: 0.807 local terms energy: -535.590619 where: bonds (distance) C4'-P energy: -97.453 bonds (distance) P-C4' energy: -94.029 flat angles C4'-P-C4' energy: -111.607 flat angles P-C4'-P energy: -69.118 tors. eta vs tors. theta energy: -163.383 Dist. restrs. and SS energy: 15.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -1910.622904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.622904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.129310 (E_RNA) where: Base-Base interactions energy: -1356.874 where: short stacking energy: -537.324 Base-Backbone interact. energy: -1.254 local terms energy: -562.000959 where: bonds (distance) C4'-P energy: -92.921 bonds (distance) P-C4' energy: -105.505 flat angles C4'-P-C4' energy: -112.298 flat angles P-C4'-P energy: -80.954 tors. eta vs tors. theta energy: -170.322 Dist. restrs. and SS energy: 9.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1795.409462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.409462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.508292 (E_RNA) where: Base-Base interactions energy: -1286.860 where: short stacking energy: -512.174 Base-Backbone interact. energy: 0.003 local terms energy: -525.651637 where: bonds (distance) C4'-P energy: -91.721 bonds (distance) P-C4' energy: -83.065 flat angles C4'-P-C4' energy: -116.400 flat angles P-C4'-P energy: -77.724 tors. eta vs tors. theta energy: -156.743 Dist. restrs. and SS energy: 17.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -1771.055725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.055725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.749961 (E_RNA) where: Base-Base interactions energy: -1279.111 where: short stacking energy: -501.749 Base-Backbone interact. energy: 1.838 local terms energy: -508.476819 where: bonds (distance) C4'-P energy: -84.114 bonds (distance) P-C4' energy: -96.392 flat angles C4'-P-C4' energy: -97.970 flat angles P-C4'-P energy: -77.985 tors. eta vs tors. theta energy: -152.015 Dist. restrs. and SS energy: 14.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -1734.956415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.956415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.581707 (E_RNA) where: Base-Base interactions energy: -1231.897 where: short stacking energy: -482.603 Base-Backbone interact. energy: -0.203 local terms energy: -514.481114 where: bonds (distance) C4'-P energy: -82.855 bonds (distance) P-C4' energy: -94.745 flat angles C4'-P-C4' energy: -105.575 flat angles P-C4'-P energy: -72.164 tors. eta vs tors. theta energy: -159.143 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -1628.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.137056 (E_RNA) where: Base-Base interactions energy: -1161.978 where: short stacking energy: -468.154 Base-Backbone interact. energy: -2.034 local terms energy: -485.125865 where: bonds (distance) C4'-P energy: -85.471 bonds (distance) P-C4' energy: -86.264 flat angles C4'-P-C4' energy: -110.021 flat angles P-C4'-P energy: -61.053 tors. eta vs tors. theta energy: -142.317 Dist. restrs. and SS energy: 20.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -1600.951396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.951396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.989993 (E_RNA) where: Base-Base interactions energy: -1167.787 where: short stacking energy: -458.898 Base-Backbone interact. energy: 7.511 local terms energy: -452.714173 where: bonds (distance) C4'-P energy: -84.271 bonds (distance) P-C4' energy: -89.177 flat angles C4'-P-C4' energy: -85.160 flat angles P-C4'-P energy: -57.321 tors. eta vs tors. theta energy: -136.784 Dist. restrs. and SS energy: 12.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -1493.759737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1493.759737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.527634 (E_RNA) where: Base-Base interactions energy: -1096.745 where: short stacking energy: -414.896 Base-Backbone interact. energy: -0.030 local terms energy: -409.752540 where: bonds (distance) C4'-P energy: -71.971 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -95.539 flat angles P-C4'-P energy: -47.716 tors. eta vs tors. theta energy: -124.025 Dist. restrs. and SS energy: 12.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -2101.085652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.085652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.215264 (E_RNA) where: Base-Base interactions energy: -1495.402 where: short stacking energy: -611.275 Base-Backbone interact. energy: -2.369 local terms energy: -608.444433 where: bonds (distance) C4'-P energy: -111.638 bonds (distance) P-C4' energy: -111.673 flat angles C4'-P-C4' energy: -124.236 flat angles P-C4'-P energy: -74.825 tors. eta vs tors. theta energy: -186.072 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -2041.492764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.492764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.676512 (E_RNA) where: Base-Base interactions energy: -1452.386 where: short stacking energy: -583.028 Base-Backbone interact. energy: -0.347 local terms energy: -592.943404 where: bonds (distance) C4'-P energy: -96.403 bonds (distance) P-C4' energy: -106.310 flat angles C4'-P-C4' energy: -122.386 flat angles P-C4'-P energy: -85.489 tors. eta vs tors. theta energy: -182.355 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1896.175614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.175614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.469556 (E_RNA) where: Base-Base interactions energy: -1326.945 where: short stacking energy: -544.427 Base-Backbone interact. energy: -2.236 local terms energy: -573.288367 where: bonds (distance) C4'-P energy: -107.265 bonds (distance) P-C4' energy: -105.538 flat angles C4'-P-C4' energy: -127.715 flat angles P-C4'-P energy: -70.663 tors. eta vs tors. theta energy: -162.107 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -1908.311412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.311412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.176111 (E_RNA) where: Base-Base interactions energy: -1360.983 where: short stacking energy: -559.284 Base-Backbone interact. energy: -2.038 local terms energy: -558.154891 where: bonds (distance) C4'-P energy: -100.910 bonds (distance) P-C4' energy: -85.920 flat angles C4'-P-C4' energy: -112.713 flat angles P-C4'-P energy: -80.133 tors. eta vs tors. theta energy: -178.479 Dist. restrs. and SS energy: 12.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -1793.969126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.969126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.355334 (E_RNA) where: Base-Base interactions energy: -1319.356 where: short stacking energy: -530.502 Base-Backbone interact. energy: 4.039 local terms energy: -494.038346 where: bonds (distance) C4'-P energy: -83.325 bonds (distance) P-C4' energy: -78.789 flat angles C4'-P-C4' energy: -103.067 flat angles P-C4'-P energy: -78.502 tors. eta vs tors. theta energy: -150.356 Dist. restrs. and SS energy: 15.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -1744.239650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.239650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.703407 (E_RNA) where: Base-Base interactions energy: -1259.049 where: short stacking energy: -488.408 Base-Backbone interact. energy: 0.078 local terms energy: -497.732239 where: bonds (distance) C4'-P energy: -83.482 bonds (distance) P-C4' energy: -85.232 flat angles C4'-P-C4' energy: -102.376 flat angles P-C4'-P energy: -72.980 tors. eta vs tors. theta energy: -153.663 Dist. restrs. and SS energy: 12.464 (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: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -1682.793037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.793037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.391738 (E_RNA) where: Base-Base interactions energy: -1221.454 where: short stacking energy: -472.344 Base-Backbone interact. energy: 0.394 local terms energy: -473.331533 where: bonds (distance) C4'-P energy: -96.846 bonds (distance) P-C4' energy: -76.645 flat angles C4'-P-C4' energy: -102.778 flat angles P-C4'-P energy: -56.874 tors. eta vs tors. theta energy: -140.188 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -1660.658790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.658790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.702715 (E_RNA) where: Base-Base interactions energy: -1196.098 where: short stacking energy: -481.185 Base-Backbone interact. energy: -0.294 local terms energy: -482.310805 where: bonds (distance) C4'-P energy: -86.711 bonds (distance) P-C4' energy: -80.451 flat angles C4'-P-C4' energy: -107.307 flat angles P-C4'-P energy: -61.641 tors. eta vs tors. theta energy: -146.201 Dist. restrs. and SS energy: 18.044 (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: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -1612.436063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.436063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.443517 (E_RNA) where: Base-Base interactions energy: -1184.313 where: short stacking energy: -494.932 Base-Backbone interact. energy: 2.722 local terms energy: -451.852836 where: bonds (distance) C4'-P energy: -97.935 bonds (distance) P-C4' energy: -60.006 flat angles C4'-P-C4' energy: -92.824 flat angles P-C4'-P energy: -53.046 tors. eta vs tors. theta energy: -148.042 Dist. restrs. and SS energy: 21.007 (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: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -1538.378190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.378190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.009524 (E_RNA) where: Base-Base interactions energy: -1101.532 where: short stacking energy: -429.551 Base-Backbone interact. energy: -2.931 local terms energy: -452.545846 where: bonds (distance) C4'-P energy: -87.053 bonds (distance) P-C4' energy: -89.688 flat angles C4'-P-C4' energy: -94.144 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -128.555 Dist. restrs. and SS energy: 18.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -2094.637442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.637442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.260188 (E_RNA) where: Base-Base interactions energy: -1482.539 where: short stacking energy: -601.897 Base-Backbone interact. energy: -1.992 local terms energy: -614.729084 where: bonds (distance) C4'-P energy: -101.301 bonds (distance) P-C4' energy: -109.318 flat angles C4'-P-C4' energy: -127.505 flat angles P-C4'-P energy: -90.849 tors. eta vs tors. theta energy: -185.756 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: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -2047.252813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.252813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.520903 (E_RNA) where: Base-Base interactions energy: -1442.711 where: short stacking energy: -585.011 Base-Backbone interact. energy: -0.588 local terms energy: -608.221756 where: bonds (distance) C4'-P energy: -101.097 bonds (distance) P-C4' energy: -121.746 flat angles C4'-P-C4' energy: -126.858 flat angles P-C4'-P energy: -81.006 tors. eta vs tors. theta energy: -177.515 Dist. restrs. and SS energy: 4.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1955.683401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.683401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.873720 (E_RNA) where: Base-Base interactions energy: -1394.150 where: short stacking energy: -577.597 Base-Backbone interact. energy: -0.624 local terms energy: -570.099604 where: bonds (distance) C4'-P energy: -99.761 bonds (distance) P-C4' energy: -95.514 flat angles C4'-P-C4' energy: -119.660 flat angles P-C4'-P energy: -72.446 tors. eta vs tors. theta energy: -182.718 Dist. restrs. and SS energy: 9.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -1874.033125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.033125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.537321 (E_RNA) where: Base-Base interactions energy: -1335.742 where: short stacking energy: -530.222 Base-Backbone interact. energy: -1.883 local terms energy: -542.912013 where: bonds (distance) C4'-P energy: -99.526 bonds (distance) P-C4' energy: -91.296 flat angles C4'-P-C4' energy: -122.035 flat angles P-C4'-P energy: -70.556 tors. eta vs tors. theta energy: -159.499 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -1832.714014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.714014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.130677 (E_RNA) where: Base-Base interactions energy: -1318.860 where: short stacking energy: -527.413 Base-Backbone interact. energy: -0.125 local terms energy: -524.145178 where: bonds (distance) C4'-P energy: -95.228 bonds (distance) P-C4' energy: -92.859 flat angles C4'-P-C4' energy: -113.383 flat angles P-C4'-P energy: -62.687 tors. eta vs tors. theta energy: -159.988 Dist. restrs. and SS energy: 10.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1786.650541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.650541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.878912 (E_RNA) where: Base-Base interactions energy: -1291.706 where: short stacking energy: -515.054 Base-Backbone interact. energy: -2.281 local terms energy: -501.891892 where: bonds (distance) C4'-P energy: -73.984 bonds (distance) P-C4' energy: -99.765 flat angles C4'-P-C4' energy: -108.745 flat angles P-C4'-P energy: -63.095 tors. eta vs tors. theta energy: -156.303 Dist. restrs. and SS energy: 9.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -1711.636717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.636717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.471758 (E_RNA) where: Base-Base interactions energy: -1225.398 where: short stacking energy: -474.872 Base-Backbone interact. energy: 1.993 local terms energy: -498.066318 where: bonds (distance) C4'-P energy: -82.417 bonds (distance) P-C4' energy: -101.082 flat angles C4'-P-C4' energy: -106.911 flat angles P-C4'-P energy: -67.810 tors. eta vs tors. theta energy: -139.846 Dist. restrs. and SS energy: 9.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -1609.891122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.891122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.920600 (E_RNA) where: Base-Base interactions energy: -1192.013 where: short stacking energy: -461.294 Base-Backbone interact. energy: -0.655 local terms energy: -431.252251 where: bonds (distance) C4'-P energy: -71.882 bonds (distance) P-C4' energy: -82.980 flat angles C4'-P-C4' energy: -84.300 flat angles P-C4'-P energy: -59.833 tors. eta vs tors. theta energy: -132.257 Dist. restrs. and SS energy: 14.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -1558.636390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.636390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.937187 (E_RNA) where: Base-Base interactions energy: -1116.412 where: short stacking energy: -437.573 Base-Backbone interact. energy: 0.750 local terms energy: -460.275262 where: bonds (distance) C4'-P energy: -72.718 bonds (distance) P-C4' energy: -82.230 flat angles C4'-P-C4' energy: -101.059 flat angles P-C4'-P energy: -74.624 tors. eta vs tors. theta energy: -129.644 Dist. restrs. and SS energy: 17.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -1566.210153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.210153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.163665 (E_RNA) where: Base-Base interactions energy: -1115.366 where: short stacking energy: -452.217 Base-Backbone interact. energy: 0.205 local terms energy: -464.002574 where: bonds (distance) C4'-P energy: -82.518 bonds (distance) P-C4' energy: -75.191 flat angles C4'-P-C4' energy: -101.900 flat angles P-C4'-P energy: -63.876 tors. eta vs tors. theta energy: -140.518 Dist. restrs. and SS energy: 12.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -2072.916318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.916318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.892658 (E_RNA) where: Base-Base interactions energy: -1466.940 where: short stacking energy: -600.572 Base-Backbone interact. energy: -3.893 local terms energy: -607.058960 where: bonds (distance) C4'-P energy: -101.649 bonds (distance) P-C4' energy: -101.156 flat angles C4'-P-C4' energy: -125.018 flat angles P-C4'-P energy: -89.500 tors. eta vs tors. theta energy: -189.735 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -2024.763147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.763147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.971944 (E_RNA) where: Base-Base interactions energy: -1438.001 where: short stacking energy: -594.326 Base-Backbone interact. energy: -0.593 local terms energy: -590.378062 where: bonds (distance) C4'-P energy: -104.270 bonds (distance) P-C4' energy: -103.471 flat angles C4'-P-C4' energy: -115.233 flat angles P-C4'-P energy: -88.372 tors. eta vs tors. theta energy: -179.032 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: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1969.281222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.281222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.109877 (E_RNA) where: Base-Base interactions energy: -1416.236 where: short stacking energy: -583.579 Base-Backbone interact. energy: -0.640 local terms energy: -558.233648 where: bonds (distance) C4'-P energy: -99.153 bonds (distance) P-C4' energy: -82.778 flat angles C4'-P-C4' energy: -114.397 flat angles P-C4'-P energy: -77.003 tors. eta vs tors. theta energy: -184.904 Dist. restrs. and SS energy: 5.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -1891.034066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.034066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.272665 (E_RNA) where: Base-Base interactions energy: -1344.756 where: short stacking energy: -546.060 Base-Backbone interact. energy: 1.560 local terms energy: -554.077319 where: bonds (distance) C4'-P energy: -94.027 bonds (distance) P-C4' energy: -100.651 flat angles C4'-P-C4' energy: -118.755 flat angles P-C4'-P energy: -80.823 tors. eta vs tors. theta energy: -159.821 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -1832.499351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.499351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.525757 (E_RNA) where: Base-Base interactions energy: -1326.766 where: short stacking energy: -531.022 Base-Backbone interact. energy: -0.749 local terms energy: -515.011418 where: bonds (distance) C4'-P energy: -84.507 bonds (distance) P-C4' energy: -83.464 flat angles C4'-P-C4' energy: -102.996 flat angles P-C4'-P energy: -83.025 tors. eta vs tors. theta energy: -161.020 Dist. restrs. and SS energy: 10.026 (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: 4 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1755.244394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.244394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.478275 (E_RNA) where: Base-Base interactions energy: -1257.264 where: short stacking energy: -489.880 Base-Backbone interact. energy: 4.527 local terms energy: -508.741534 where: bonds (distance) C4'-P energy: -97.515 bonds (distance) P-C4' energy: -91.685 flat angles C4'-P-C4' energy: -102.476 flat angles P-C4'-P energy: -63.223 tors. eta vs tors. theta energy: -153.843 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -1711.231318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.231318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.827421 (E_RNA) where: Base-Base interactions energy: -1263.705 where: short stacking energy: -515.063 Base-Backbone interact. energy: 2.195 local terms energy: -466.317949 where: bonds (distance) C4'-P energy: -65.662 bonds (distance) P-C4' energy: -85.778 flat angles C4'-P-C4' energy: -113.558 flat angles P-C4'-P energy: -59.995 tors. eta vs tors. theta energy: -141.325 Dist. restrs. and SS energy: 16.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -1689.075107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.075107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.692176 (E_RNA) where: Base-Base interactions energy: -1230.516 where: short stacking energy: -486.251 Base-Backbone interact. energy: -1.332 local terms energy: -467.843788 where: bonds (distance) C4'-P energy: -65.020 bonds (distance) P-C4' energy: -88.817 flat angles C4'-P-C4' energy: -110.375 flat angles P-C4'-P energy: -62.269 tors. eta vs tors. theta energy: -141.363 Dist. restrs. and SS energy: 10.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -1557.642295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.642295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.401037 (E_RNA) where: Base-Base interactions energy: -1153.127 where: short stacking energy: -439.935 Base-Backbone interact. energy: -2.239 local terms energy: -420.035116 where: bonds (distance) C4'-P energy: -70.131 bonds (distance) P-C4' energy: -82.134 flat angles C4'-P-C4' energy: -91.549 flat angles P-C4'-P energy: -50.938 tors. eta vs tors. theta energy: -125.282 Dist. restrs. and SS energy: 17.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -1609.221811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.221811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.023718 (E_RNA) where: Base-Base interactions energy: -1174.026 where: short stacking energy: -480.620 Base-Backbone interact. energy: -1.402 local terms energy: -446.596094 where: bonds (distance) C4'-P energy: -83.641 bonds (distance) P-C4' energy: -66.835 flat angles C4'-P-C4' energy: -95.618 flat angles P-C4'-P energy: -63.607 tors. eta vs tors. theta energy: -136.895 Dist. restrs. and SS energy: 12.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -2097.044500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.044500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.432257 (E_RNA) where: Base-Base interactions energy: -1485.207 where: short stacking energy: -621.731 Base-Backbone interact. energy: -1.452 local terms energy: -615.773613 where: bonds (distance) C4'-P energy: -110.710 bonds (distance) P-C4' energy: -95.314 flat angles C4'-P-C4' energy: -131.240 flat angles P-C4'-P energy: -89.492 tors. eta vs tors. theta energy: -189.017 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -2001.844113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.844113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.813851 (E_RNA) where: Base-Base interactions energy: -1414.607 where: short stacking energy: -568.273 Base-Backbone interact. energy: -1.554 local terms energy: -591.653313 where: bonds (distance) C4'-P energy: -98.085 bonds (distance) P-C4' energy: -105.609 flat angles C4'-P-C4' energy: -117.990 flat angles P-C4'-P energy: -91.891 tors. eta vs tors. theta energy: -178.078 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: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1972.077656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.077656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.341924 (E_RNA) where: Base-Base interactions energy: -1409.962 where: short stacking energy: -563.054 Base-Backbone interact. energy: -0.574 local terms energy: -567.805316 where: bonds (distance) C4'-P energy: -103.162 bonds (distance) P-C4' energy: -102.405 flat angles C4'-P-C4' energy: -114.510 flat angles P-C4'-P energy: -79.633 tors. eta vs tors. theta energy: -168.096 Dist. restrs. and SS energy: 6.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1849.642725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.642725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.126357 (E_RNA) where: Base-Base interactions energy: -1302.565 where: short stacking energy: -517.984 Base-Backbone interact. energy: -1.411 local terms energy: -557.150901 where: bonds (distance) C4'-P energy: -97.347 bonds (distance) P-C4' energy: -104.042 flat angles C4'-P-C4' energy: -111.192 flat angles P-C4'-P energy: -88.527 tors. eta vs tors. theta energy: -156.042 Dist. restrs. and SS energy: 11.484 (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: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1827.621933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.621933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.129988 (E_RNA) where: Base-Base interactions energy: -1314.103 where: short stacking energy: -506.270 Base-Backbone interact. energy: -0.370 local terms energy: -524.656833 where: bonds (distance) C4'-P energy: -81.361 bonds (distance) P-C4' energy: -84.957 flat angles C4'-P-C4' energy: -115.130 flat angles P-C4'-P energy: -78.906 tors. eta vs tors. theta energy: -164.303 Dist. restrs. and SS energy: 11.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -1778.002484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.002484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.955109 (E_RNA) where: Base-Base interactions energy: -1273.438 where: short stacking energy: -495.691 Base-Backbone interact. energy: 0.720 local terms energy: -515.237071 where: bonds (distance) C4'-P energy: -87.452 bonds (distance) P-C4' energy: -89.303 flat angles C4'-P-C4' energy: -115.825 flat angles P-C4'-P energy: -67.537 tors. eta vs tors. theta energy: -155.120 Dist. restrs. and SS energy: 9.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -1679.738656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.738656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.397184 (E_RNA) where: Base-Base interactions energy: -1177.924 where: short stacking energy: -459.537 Base-Backbone interact. energy: -1.048 local terms energy: -510.424442 where: bonds (distance) C4'-P energy: -103.921 bonds (distance) P-C4' energy: -90.182 flat angles C4'-P-C4' energy: -96.433 flat angles P-C4'-P energy: -72.813 tors. eta vs tors. theta energy: -147.076 Dist. restrs. and SS energy: 9.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -1692.131743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.131743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.829287 (E_RNA) where: Base-Base interactions energy: -1218.630 where: short stacking energy: -467.084 Base-Backbone interact. energy: -0.837 local terms energy: -483.362136 where: bonds (distance) C4'-P energy: -94.577 bonds (distance) P-C4' energy: -74.975 flat angles C4'-P-C4' energy: -93.132 flat angles P-C4'-P energy: -66.953 tors. eta vs tors. theta energy: -153.725 Dist. restrs. and SS energy: 10.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -1688.879656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.879656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.985237 (E_RNA) where: Base-Base interactions energy: -1218.813 where: short stacking energy: -497.528 Base-Backbone interact. energy: -0.629 local terms energy: -482.543189 where: bonds (distance) C4'-P energy: -91.445 bonds (distance) P-C4' energy: -76.347 flat angles C4'-P-C4' energy: -96.503 flat angles P-C4'-P energy: -73.395 tors. eta vs tors. theta energy: -144.852 Dist. restrs. and SS energy: 13.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -1546.710082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.710082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.305670 (E_RNA) where: Base-Base interactions energy: -1098.227 where: short stacking energy: -441.676 Base-Backbone interact. energy: 0.565 local terms energy: -472.644109 where: bonds (distance) C4'-P energy: -79.594 bonds (distance) P-C4' energy: -93.782 flat angles C4'-P-C4' energy: -103.150 flat angles P-C4'-P energy: -59.260 tors. eta vs tors. theta energy: -136.858 Dist. restrs. and SS energy: 23.596 (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: 8 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -2084.031458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.031458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.941796 (E_RNA) where: Base-Base interactions energy: -1488.591 where: short stacking energy: -605.117 Base-Backbone interact. energy: -1.024 local terms energy: -599.327306 where: bonds (distance) C4'-P energy: -99.449 bonds (distance) P-C4' energy: -94.824 flat angles C4'-P-C4' energy: -124.489 flat angles P-C4'-P energy: -85.106 tors. eta vs tors. theta energy: -195.459 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: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -2033.973095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.973095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.033081 (E_RNA) where: Base-Base interactions energy: -1450.093 where: short stacking energy: -590.651 Base-Backbone interact. energy: -1.066 local terms energy: -589.873952 where: bonds (distance) C4'-P energy: -94.639 bonds (distance) P-C4' energy: -109.253 flat angles C4'-P-C4' energy: -117.419 flat angles P-C4'-P energy: -87.700 tors. eta vs tors. theta energy: -180.863 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: 3, replica: 10 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1988.724647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.724647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.073523 (E_RNA) where: Base-Base interactions energy: -1421.537 where: short stacking energy: -590.473 Base-Backbone interact. energy: -0.759 local terms energy: -571.777811 where: bonds (distance) C4'-P energy: -97.693 bonds (distance) P-C4' energy: -99.550 flat angles C4'-P-C4' energy: -112.840 flat angles P-C4'-P energy: -74.392 tors. eta vs tors. theta energy: -187.301 Dist. restrs. and SS energy: 5.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1902.988007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.988007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.060009 (E_RNA) where: Base-Base interactions energy: -1377.580 where: short stacking energy: -552.097 Base-Backbone interact. energy: -0.387 local terms energy: -532.092582 where: bonds (distance) C4'-P energy: -83.029 bonds (distance) P-C4' energy: -88.819 flat angles C4'-P-C4' energy: -117.085 flat angles P-C4'-P energy: -79.758 tors. eta vs tors. theta energy: -163.402 Dist. restrs. and SS energy: 7.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -1834.871515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.871515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.312943 (E_RNA) where: Base-Base interactions energy: -1311.762 where: short stacking energy: -537.668 Base-Backbone interact. energy: -0.636 local terms energy: -533.914372 where: bonds (distance) C4'-P energy: -92.342 bonds (distance) P-C4' energy: -96.217 flat angles C4'-P-C4' energy: -115.457 flat angles P-C4'-P energy: -76.923 tors. eta vs tors. theta energy: -152.974 Dist. restrs. and SS energy: 11.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -1757.391299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.391299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.530941 (E_RNA) where: Base-Base interactions energy: -1264.484 where: short stacking energy: -514.615 Base-Backbone interact. energy: -1.296 local terms energy: -500.750419 where: bonds (distance) C4'-P energy: -86.557 bonds (distance) P-C4' energy: -91.913 flat angles C4'-P-C4' energy: -106.316 flat angles P-C4'-P energy: -60.428 tors. eta vs tors. theta energy: -155.536 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -1683.001846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.001846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.385710 (E_RNA) where: Base-Base interactions energy: -1205.808 where: short stacking energy: -503.408 Base-Backbone interact. energy: -1.000 local terms energy: -491.577156 where: bonds (distance) C4'-P energy: -88.711 bonds (distance) P-C4' energy: -101.641 flat angles C4'-P-C4' energy: -101.618 flat angles P-C4'-P energy: -50.283 tors. eta vs tors. theta energy: -149.324 Dist. restrs. and SS energy: 15.384 (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: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -1685.792097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.792097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.190780 (E_RNA) where: Base-Base interactions energy: -1205.050 where: short stacking energy: -487.710 Base-Backbone interact. energy: -0.898 local terms energy: -495.242619 where: bonds (distance) C4'-P energy: -80.583 bonds (distance) P-C4' energy: -92.179 flat angles C4'-P-C4' energy: -103.305 flat angles P-C4'-P energy: -74.020 tors. eta vs tors. theta energy: -145.156 Dist. restrs. and SS energy: 15.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -1567.554859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.554859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.551470 (E_RNA) where: Base-Base interactions energy: -1144.698 where: short stacking energy: -461.629 Base-Backbone interact. energy: 1.226 local terms energy: -436.079560 where: bonds (distance) C4'-P energy: -76.614 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -99.089 flat angles P-C4'-P energy: -52.649 tors. eta vs tors. theta energy: -141.922 Dist. restrs. and SS energy: 11.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -1530.830171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.830171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.146697 (E_RNA) where: Base-Base interactions energy: -1121.959 where: short stacking energy: -443.730 Base-Backbone interact. energy: -0.070 local terms energy: -425.117413 where: bonds (distance) C4'-P energy: -68.169 bonds (distance) P-C4' energy: -68.798 flat angles C4'-P-C4' energy: -90.486 flat angles P-C4'-P energy: -64.322 tors. eta vs tors. theta energy: -133.343 Dist. restrs. and SS energy: 16.317 (S_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: -2096.238032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.238032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.312564 (E_RNA) where: Base-Base interactions energy: -1505.351 where: short stacking energy: -595.757 Base-Backbone interact. energy: -3.696 local terms energy: -591.265352 where: bonds (distance) C4'-P energy: -109.146 bonds (distance) P-C4' energy: -93.735 flat angles C4'-P-C4' energy: -120.295 flat angles P-C4'-P energy: -84.963 tors. eta vs tors. theta energy: -183.128 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -2002.460653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.460653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.443381 (E_RNA) where: Base-Base interactions energy: -1407.450 where: short stacking energy: -575.679 Base-Backbone interact. energy: -1.243 local terms energy: -602.749677 where: bonds (distance) C4'-P energy: -103.283 bonds (distance) P-C4' energy: -105.569 flat angles C4'-P-C4' energy: -121.099 flat angles P-C4'-P energy: -95.723 tors. eta vs tors. theta energy: -177.075 Dist. restrs. and SS energy: 8.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1979.271796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.271796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.235966 (E_RNA) where: Base-Base interactions energy: -1400.197 where: short stacking energy: -557.887 Base-Backbone interact. energy: -1.118 local terms energy: -580.921277 where: bonds (distance) C4'-P energy: -101.713 bonds (distance) P-C4' energy: -96.842 flat angles C4'-P-C4' energy: -119.923 flat angles P-C4'-P energy: -86.172 tors. eta vs tors. theta energy: -176.272 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: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1921.352680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.352680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.698693 (E_RNA) where: Base-Base interactions energy: -1345.442 where: short stacking energy: -552.129 Base-Backbone interact. energy: -0.235 local terms energy: -583.021037 where: bonds (distance) C4'-P energy: -103.375 bonds (distance) P-C4' energy: -100.199 flat angles C4'-P-C4' energy: -122.630 flat angles P-C4'-P energy: -82.919 tors. eta vs tors. theta energy: -173.897 Dist. restrs. and SS energy: 7.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -1800.172721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.172721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.644607 (E_RNA) where: Base-Base interactions energy: -1271.990 where: short stacking energy: -521.094 Base-Backbone interact. energy: -1.488 local terms energy: -536.166176 where: bonds (distance) C4'-P energy: -98.470 bonds (distance) P-C4' energy: -98.850 flat angles C4'-P-C4' energy: -121.626 flat angles P-C4'-P energy: -62.972 tors. eta vs tors. theta energy: -154.249 Dist. restrs. and SS energy: 9.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -1745.385981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.385981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.751164 (E_RNA) where: Base-Base interactions energy: -1240.252 where: short stacking energy: -506.259 Base-Backbone interact. energy: -0.752 local terms energy: -513.747140 where: bonds (distance) C4'-P energy: -94.688 bonds (distance) P-C4' energy: -86.261 flat angles C4'-P-C4' energy: -109.731 flat angles P-C4'-P energy: -61.374 tors. eta vs tors. theta energy: -161.693 Dist. restrs. and SS energy: 9.365 (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: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -1710.657092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.657092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.314903 (E_RNA) where: Base-Base interactions energy: -1233.243 where: short stacking energy: -486.097 Base-Backbone interact. energy: -3.160 local terms energy: -490.911700 where: bonds (distance) C4'-P energy: -90.299 bonds (distance) P-C4' energy: -81.826 flat angles C4'-P-C4' energy: -97.899 flat angles P-C4'-P energy: -74.559 tors. eta vs tors. theta energy: -146.328 Dist. restrs. and SS energy: 16.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -1637.964653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.964653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.613612 (E_RNA) where: Base-Base interactions energy: -1176.990 where: short stacking energy: -466.098 Base-Backbone interact. energy: 0.214 local terms energy: -477.837828 where: bonds (distance) C4'-P energy: -78.647 bonds (distance) P-C4' energy: -100.508 flat angles C4'-P-C4' energy: -102.875 flat angles P-C4'-P energy: -55.500 tors. eta vs tors. theta energy: -140.309 Dist. restrs. and SS energy: 16.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -1611.711523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.711523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.147226 (E_RNA) where: Base-Base interactions energy: -1164.924 where: short stacking energy: -460.061 Base-Backbone interact. energy: -0.259 local terms energy: -459.963868 where: bonds (distance) C4'-P energy: -69.652 bonds (distance) P-C4' energy: -77.949 flat angles C4'-P-C4' energy: -102.760 flat angles P-C4'-P energy: -66.861 tors. eta vs tors. theta energy: -142.742 Dist. restrs. and SS energy: 13.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -1515.381353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.381353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.382917 (E_RNA) where: Base-Base interactions energy: -1109.384 where: short stacking energy: -414.720 Base-Backbone interact. energy: -2.643 local terms energy: -417.355506 where: bonds (distance) C4'-P energy: -76.548 bonds (distance) P-C4' energy: -75.910 flat angles C4'-P-C4' energy: -98.627 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -133.606 Dist. restrs. and SS energy: 14.002 (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: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -2075.172604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.172604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.188495 (E_RNA) where: Base-Base interactions energy: -1481.837 where: short stacking energy: -606.598 Base-Backbone interact. energy: -0.683 local terms energy: -596.667913 where: bonds (distance) C4'-P energy: -106.637 bonds (distance) P-C4' energy: -96.027 flat angles C4'-P-C4' energy: -120.986 flat angles P-C4'-P energy: -82.131 tors. eta vs tors. theta energy: -190.887 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: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -2000.638461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.638461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.993831 (E_RNA) where: Base-Base interactions energy: -1422.977 where: short stacking energy: -600.953 Base-Backbone interact. energy: 0.298 local terms energy: -584.314045 where: bonds (distance) C4'-P energy: -92.865 bonds (distance) P-C4' energy: -92.305 flat angles C4'-P-C4' energy: -130.107 flat angles P-C4'-P energy: -84.975 tors. eta vs tors. theta energy: -184.062 Dist. restrs. and SS energy: 6.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1990.663913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.663913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.706428 (E_RNA) where: Base-Base interactions energy: -1412.627 where: short stacking energy: -580.365 Base-Backbone interact. energy: -2.595 local terms energy: -585.484549 where: bonds (distance) C4'-P energy: -94.115 bonds (distance) P-C4' energy: -92.519 flat angles C4'-P-C4' energy: -127.037 flat angles P-C4'-P energy: -89.759 tors. eta vs tors. theta energy: -182.055 Dist. restrs. and SS energy: 10.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1953.957616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.957616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.969815 (E_RNA) where: Base-Base interactions energy: -1414.152 where: short stacking energy: -578.296 Base-Backbone interact. energy: -1.649 local terms energy: -549.168214 where: bonds (distance) C4'-P energy: -96.737 bonds (distance) P-C4' energy: -98.668 flat angles C4'-P-C4' energy: -107.745 flat angles P-C4'-P energy: -70.534 tors. eta vs tors. theta energy: -175.485 Dist. restrs. and SS energy: 11.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -1822.402194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.402194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.117886 (E_RNA) where: Base-Base interactions energy: -1307.346 where: short stacking energy: -526.613 Base-Backbone interact. energy: -0.778 local terms energy: -524.994824 where: bonds (distance) C4'-P energy: -88.271 bonds (distance) P-C4' energy: -97.966 flat angles C4'-P-C4' energy: -110.218 flat angles P-C4'-P energy: -63.824 tors. eta vs tors. theta energy: -164.716 Dist. restrs. and SS energy: 10.716 (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: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -1770.223135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.223135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.915909 (E_RNA) where: Base-Base interactions energy: -1268.885 where: short stacking energy: -509.284 Base-Backbone interact. energy: -1.065 local terms energy: -512.965873 where: bonds (distance) C4'-P energy: -92.593 bonds (distance) P-C4' energy: -80.623 flat angles C4'-P-C4' energy: -101.184 flat angles P-C4'-P energy: -80.886 tors. eta vs tors. theta energy: -157.680 Dist. restrs. and SS energy: 12.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -1738.557008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.557008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.907096 (E_RNA) where: Base-Base interactions energy: -1249.735 where: short stacking energy: -510.538 Base-Backbone interact. energy: -0.309 local terms energy: -498.862977 where: bonds (distance) C4'-P energy: -87.243 bonds (distance) P-C4' energy: -87.248 flat angles C4'-P-C4' energy: -105.739 flat angles P-C4'-P energy: -69.890 tors. eta vs tors. theta energy: -148.744 Dist. restrs. and SS energy: 10.350 (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: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -1680.815233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.815233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.745642 (E_RNA) where: Base-Base interactions energy: -1223.183 where: short stacking energy: -494.158 Base-Backbone interact. energy: 1.051 local terms energy: -474.613555 where: bonds (distance) C4'-P energy: -97.928 bonds (distance) P-C4' energy: -70.764 flat angles C4'-P-C4' energy: -98.851 flat angles P-C4'-P energy: -64.877 tors. eta vs tors. theta energy: -142.193 Dist. restrs. and SS energy: 15.930 (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: 5 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -1581.464173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.464173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.187146 (E_RNA) where: Base-Base interactions energy: -1127.093 where: short stacking energy: -425.002 Base-Backbone interact. energy: -0.054 local terms energy: -467.040573 where: bonds (distance) C4'-P energy: -83.369 bonds (distance) P-C4' energy: -84.184 flat angles C4'-P-C4' energy: -101.466 flat angles P-C4'-P energy: -65.210 tors. eta vs tors. theta energy: -132.812 Dist. restrs. and SS energy: 12.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -1535.773860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.773860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.784850 (E_RNA) where: Base-Base interactions energy: -1128.916 where: short stacking energy: -433.226 Base-Backbone interact. energy: -1.937 local terms energy: -425.932249 where: bonds (distance) C4'-P energy: -74.473 bonds (distance) P-C4' energy: -72.251 flat angles C4'-P-C4' energy: -105.303 flat angles P-C4'-P energy: -52.445 tors. eta vs tors. theta energy: -121.461 Dist. restrs. and SS energy: 21.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -2093.757533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.757533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.525876 (E_RNA) where: Base-Base interactions energy: -1513.659 where: short stacking energy: -615.810 Base-Backbone interact. energy: -0.610 local terms energy: -584.257289 where: bonds (distance) C4'-P energy: -97.587 bonds (distance) P-C4' energy: -100.781 flat angles C4'-P-C4' energy: -116.623 flat angles P-C4'-P energy: -81.550 tors. eta vs tors. theta energy: -187.716 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -2019.662501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.662501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.992547 (E_RNA) where: Base-Base interactions energy: -1454.886 where: short stacking energy: -590.992 Base-Backbone interact. energy: 0.808 local terms energy: -569.914285 where: bonds (distance) C4'-P energy: -91.870 bonds (distance) P-C4' energy: -96.287 flat angles C4'-P-C4' energy: -117.522 flat angles P-C4'-P energy: -83.957 tors. eta vs tors. theta energy: -180.279 Dist. restrs. and SS energy: 4.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1971.161202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.161202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.475880 (E_RNA) where: Base-Base interactions energy: -1413.537 where: short stacking energy: -584.724 Base-Backbone interact. energy: -0.536 local terms energy: -562.402612 where: bonds (distance) C4'-P energy: -87.617 bonds (distance) P-C4' energy: -99.485 flat angles C4'-P-C4' energy: -112.433 flat angles P-C4'-P energy: -78.775 tors. eta vs tors. theta energy: -184.092 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1952.334516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.334516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.936375 (E_RNA) where: Base-Base interactions energy: -1399.358 where: short stacking energy: -578.989 Base-Backbone interact. energy: -0.511 local terms energy: -557.066797 where: bonds (distance) C4'-P energy: -91.322 bonds (distance) P-C4' energy: -91.292 flat angles C4'-P-C4' energy: -118.035 flat angles P-C4'-P energy: -75.116 tors. eta vs tors. theta energy: -181.302 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1834.550692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.550692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.062962 (E_RNA) where: Base-Base interactions energy: -1324.892 where: short stacking energy: -524.905 Base-Backbone interact. energy: 0.302 local terms energy: -523.473746 where: bonds (distance) C4'-P energy: -82.909 bonds (distance) P-C4' energy: -107.925 flat angles C4'-P-C4' energy: -107.129 flat angles P-C4'-P energy: -68.218 tors. eta vs tors. theta energy: -157.293 Dist. restrs. and SS energy: 13.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -1764.374493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.374493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.366632 (E_RNA) where: Base-Base interactions energy: -1236.450 where: short stacking energy: -507.002 Base-Backbone interact. energy: -0.235 local terms energy: -537.681882 where: bonds (distance) C4'-P energy: -89.463 bonds (distance) P-C4' energy: -98.396 flat angles C4'-P-C4' energy: -117.500 flat angles P-C4'-P energy: -69.372 tors. eta vs tors. theta energy: -162.951 Dist. restrs. and SS energy: 9.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -1749.015677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.015677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.460894 (E_RNA) where: Base-Base interactions energy: -1266.764 where: short stacking energy: -506.056 Base-Backbone interact. energy: 1.224 local terms energy: -493.920886 where: bonds (distance) C4'-P energy: -94.197 bonds (distance) P-C4' energy: -86.660 flat angles C4'-P-C4' energy: -95.578 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: -153.360 Dist. restrs. and SS energy: 10.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -1665.764168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.764168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.555591 (E_RNA) where: Base-Base interactions energy: -1233.992 where: short stacking energy: -478.778 Base-Backbone interact. energy: 2.106 local terms energy: -443.669389 where: bonds (distance) C4'-P energy: -65.273 bonds (distance) P-C4' energy: -86.378 flat angles C4'-P-C4' energy: -99.042 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -148.141 Dist. restrs. and SS energy: 9.791 (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: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -1568.743564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.743564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.563866 (E_RNA) where: Base-Base interactions energy: -1133.136 where: short stacking energy: -450.871 Base-Backbone interact. energy: 1.072 local terms energy: -458.499745 where: bonds (distance) C4'-P energy: -74.219 bonds (distance) P-C4' energy: -87.846 flat angles C4'-P-C4' energy: -106.598 flat angles P-C4'-P energy: -57.670 tors. eta vs tors. theta energy: -132.167 Dist. restrs. and SS energy: 21.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -1526.278503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.278503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.744834 (E_RNA) where: Base-Base interactions energy: -1135.780 where: short stacking energy: -427.750 Base-Backbone interact. energy: -0.562 local terms energy: -404.402230 where: bonds (distance) C4'-P energy: -62.660 bonds (distance) P-C4' energy: -74.687 flat angles C4'-P-C4' energy: -91.187 flat angles P-C4'-P energy: -58.232 tors. eta vs tors. theta energy: -117.636 Dist. restrs. and SS energy: 14.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -2101.156909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.156909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.540492 (E_RNA) where: Base-Base interactions energy: -1496.111 where: short stacking energy: -615.910 Base-Backbone interact. energy: -1.654 local terms energy: -607.775234 where: bonds (distance) C4'-P energy: -97.665 bonds (distance) P-C4' energy: -103.861 flat angles C4'-P-C4' energy: -122.597 flat angles P-C4'-P energy: -93.824 tors. eta vs tors. theta energy: -189.828 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -2058.633726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.633726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.435101 (E_RNA) where: Base-Base interactions energy: -1454.002 where: short stacking energy: -588.376 Base-Backbone interact. energy: -1.713 local terms energy: -607.720506 where: bonds (distance) C4'-P energy: -103.850 bonds (distance) P-C4' energy: -104.890 flat angles C4'-P-C4' energy: -126.798 flat angles P-C4'-P energy: -86.487 tors. eta vs tors. theta energy: -185.695 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -2008.967190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.967190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.642410 (E_RNA) where: Base-Base interactions energy: -1431.072 where: short stacking energy: -587.922 Base-Backbone interact. energy: -0.331 local terms energy: -583.239360 where: bonds (distance) C4'-P energy: -85.411 bonds (distance) P-C4' energy: -99.421 flat angles C4'-P-C4' energy: -129.710 flat angles P-C4'-P energy: -88.877 tors. eta vs tors. theta energy: -179.820 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1986.032137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.032137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.506718 (E_RNA) where: Base-Base interactions energy: -1405.695 where: short stacking energy: -588.187 Base-Backbone interact. energy: 0.761 local terms energy: -588.572707 where: bonds (distance) C4'-P energy: -99.801 bonds (distance) P-C4' energy: -97.655 flat angles C4'-P-C4' energy: -124.972 flat angles P-C4'-P energy: -83.558 tors. eta vs tors. theta energy: -182.586 Dist. restrs. and SS energy: 7.475 (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: 43 Temperature: 1.100000 Total energy: -1859.108069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.108069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.602986 (E_RNA) where: Base-Base interactions energy: -1348.019 where: short stacking energy: -546.165 Base-Backbone interact. energy: -2.847 local terms energy: -519.737163 where: bonds (distance) C4'-P energy: -95.124 bonds (distance) P-C4' energy: -98.208 flat angles C4'-P-C4' energy: -103.226 flat angles P-C4'-P energy: -64.387 tors. eta vs tors. theta energy: -158.792 Dist. restrs. and SS energy: 11.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -1851.018131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.018131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.057302 (E_RNA) where: Base-Base interactions energy: -1330.871 where: short stacking energy: -546.596 Base-Backbone interact. energy: 2.584 local terms energy: -529.770407 where: bonds (distance) C4'-P energy: -88.428 bonds (distance) P-C4' energy: -98.701 flat angles C4'-P-C4' energy: -104.595 flat angles P-C4'-P energy: -69.672 tors. eta vs tors. theta energy: -168.375 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -1718.990614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.990614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.145159 (E_RNA) where: Base-Base interactions energy: -1238.138 where: short stacking energy: -502.597 Base-Backbone interact. energy: -0.147 local terms energy: -487.859927 where: bonds (distance) C4'-P energy: -87.702 bonds (distance) P-C4' energy: -92.386 flat angles C4'-P-C4' energy: -93.889 flat angles P-C4'-P energy: -54.977 tors. eta vs tors. theta energy: -158.905 Dist. restrs. and SS energy: 7.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -1685.231122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.231122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.257182 (E_RNA) where: Base-Base interactions energy: -1239.970 where: short stacking energy: -497.772 Base-Backbone interact. energy: 0.754 local terms energy: -461.041712 where: bonds (distance) C4'-P energy: -80.471 bonds (distance) P-C4' energy: -82.530 flat angles C4'-P-C4' energy: -102.362 flat angles P-C4'-P energy: -51.674 tors. eta vs tors. theta energy: -144.004 Dist. restrs. and SS energy: 15.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -1603.025266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.025266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.308320 (E_RNA) where: Base-Base interactions energy: -1165.795 where: short stacking energy: -473.410 Base-Backbone interact. energy: 1.510 local terms energy: -449.022669 where: bonds (distance) C4'-P energy: -76.214 bonds (distance) P-C4' energy: -74.156 flat angles C4'-P-C4' energy: -95.618 flat angles P-C4'-P energy: -68.300 tors. eta vs tors. theta energy: -134.735 Dist. restrs. and SS energy: 10.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -1540.800652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.800652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.624764 (E_RNA) where: Base-Base interactions energy: -1114.637 where: short stacking energy: -435.780 Base-Backbone interact. energy: -0.784 local terms energy: -438.203696 where: bonds (distance) C4'-P energy: -80.386 bonds (distance) P-C4' energy: -77.223 flat angles C4'-P-C4' energy: -79.271 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -149.384 Dist. restrs. and SS energy: 12.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -2116.767643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.767643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.457664 (E_RNA) where: Base-Base interactions energy: -1510.086 where: short stacking energy: -605.759 Base-Backbone interact. energy: -1.464 local terms energy: -609.907259 where: bonds (distance) C4'-P energy: -106.921 bonds (distance) P-C4' energy: -104.070 flat angles C4'-P-C4' energy: -124.435 flat angles P-C4'-P energy: -85.732 tors. eta vs tors. theta energy: -188.749 Dist. restrs. and SS energy: 4.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -2028.059315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.059315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.092610 (E_RNA) where: Base-Base interactions energy: -1421.477 where: short stacking energy: -580.734 Base-Backbone interact. energy: 0.133 local terms energy: -611.749141 where: bonds (distance) C4'-P energy: -110.630 bonds (distance) P-C4' energy: -110.834 flat angles C4'-P-C4' energy: -121.736 flat angles P-C4'-P energy: -87.666 tors. eta vs tors. theta energy: -180.883 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -2020.733924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.733924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.069310 (E_RNA) where: Base-Base interactions energy: -1455.348 where: short stacking energy: -593.406 Base-Backbone interact. energy: 0.938 local terms energy: -570.659635 where: bonds (distance) C4'-P energy: -78.791 bonds (distance) P-C4' energy: -100.205 flat angles C4'-P-C4' energy: -109.408 flat angles P-C4'-P energy: -98.216 tors. eta vs tors. theta energy: -184.039 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1952.498462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.498462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.575499 (E_RNA) where: Base-Base interactions energy: -1389.152 where: short stacking energy: -572.247 Base-Backbone interact. energy: 0.729 local terms energy: -569.152006 where: bonds (distance) C4'-P energy: -97.607 bonds (distance) P-C4' energy: -92.088 flat angles C4'-P-C4' energy: -110.959 flat angles P-C4'-P energy: -85.357 tors. eta vs tors. theta energy: -183.141 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -1855.481066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.481066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.614169 (E_RNA) where: Base-Base interactions energy: -1340.974 where: short stacking energy: -554.233 Base-Backbone interact. energy: -1.364 local terms energy: -527.275722 where: bonds (distance) C4'-P energy: -84.661 bonds (distance) P-C4' energy: -88.040 flat angles C4'-P-C4' energy: -111.893 flat angles P-C4'-P energy: -71.204 tors. eta vs tors. theta energy: -171.478 Dist. restrs. and SS energy: 14.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -1811.760137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.760137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.956046 (E_RNA) where: Base-Base interactions energy: -1292.615 where: short stacking energy: -526.288 Base-Backbone interact. energy: -0.992 local terms energy: -528.349472 where: bonds (distance) C4'-P energy: -90.327 bonds (distance) P-C4' energy: -87.048 flat angles C4'-P-C4' energy: -120.762 flat angles P-C4'-P energy: -73.948 tors. eta vs tors. theta energy: -156.265 Dist. restrs. and SS energy: 10.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -1740.689008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.689008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.835803 (E_RNA) where: Base-Base interactions energy: -1255.833 where: short stacking energy: -492.850 Base-Backbone interact. energy: 0.932 local terms energy: -495.934350 where: bonds (distance) C4'-P energy: -87.173 bonds (distance) P-C4' energy: -71.487 flat angles C4'-P-C4' energy: -114.475 flat angles P-C4'-P energy: -60.560 tors. eta vs tors. theta energy: -162.239 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: 8, replica: 7 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -1675.942539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.942539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.567741 (E_RNA) where: Base-Base interactions energy: -1212.590 where: short stacking energy: -470.993 Base-Backbone interact. energy: -0.697 local terms energy: -471.280366 where: bonds (distance) C4'-P energy: -70.717 bonds (distance) P-C4' energy: -92.935 flat angles C4'-P-C4' energy: -92.722 flat angles P-C4'-P energy: -73.093 tors. eta vs tors. theta energy: -141.814 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -1596.095962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.095962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.431955 (E_RNA) where: Base-Base interactions energy: -1154.161 where: short stacking energy: -448.068 Base-Backbone interact. energy: 2.244 local terms energy: -460.514511 where: bonds (distance) C4'-P energy: -82.104 bonds (distance) P-C4' energy: -103.631 flat angles C4'-P-C4' energy: -91.945 flat angles P-C4'-P energy: -55.767 tors. eta vs tors. theta energy: -127.068 Dist. restrs. and SS energy: 16.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -1487.077971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1487.077971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.807735 (E_RNA) where: Base-Base interactions energy: -1070.469 where: short stacking energy: -447.406 Base-Backbone interact. energy: 2.190 local terms energy: -446.528949 where: bonds (distance) C4'-P energy: -77.984 bonds (distance) P-C4' energy: -74.151 flat angles C4'-P-C4' energy: -96.438 flat angles P-C4'-P energy: -66.379 tors. eta vs tors. theta energy: -131.577 Dist. restrs. and SS energy: 27.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -2104.154005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.154005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.847931 (E_RNA) where: Base-Base interactions energy: -1492.495 where: short stacking energy: -605.310 Base-Backbone interact. energy: -1.373 local terms energy: -613.979737 where: bonds (distance) C4'-P energy: -113.544 bonds (distance) P-C4' energy: -102.690 flat angles C4'-P-C4' energy: -118.107 flat angles P-C4'-P energy: -92.273 tors. eta vs tors. theta energy: -187.365 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -2071.889060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.889060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.355575 (E_RNA) where: Base-Base interactions energy: -1454.442 where: short stacking energy: -607.621 Base-Backbone interact. energy: -0.633 local terms energy: -622.280872 where: bonds (distance) C4'-P energy: -111.395 bonds (distance) P-C4' energy: -106.683 flat angles C4'-P-C4' energy: -124.529 flat angles P-C4'-P energy: -86.549 tors. eta vs tors. theta energy: -193.124 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1988.673468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.673468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.461963 (E_RNA) where: Base-Base interactions energy: -1423.914 where: short stacking energy: -591.037 Base-Backbone interact. energy: -0.753 local terms energy: -572.794790 where: bonds (distance) C4'-P energy: -97.349 bonds (distance) P-C4' energy: -97.466 flat angles C4'-P-C4' energy: -117.768 flat angles P-C4'-P energy: -81.131 tors. eta vs tors. theta energy: -179.081 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: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1970.649998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.649998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.268346 (E_RNA) where: Base-Base interactions energy: -1411.341 where: short stacking energy: -580.901 Base-Backbone interact. energy: -1.856 local terms energy: -565.071100 where: bonds (distance) C4'-P energy: -91.812 bonds (distance) P-C4' energy: -92.888 flat angles C4'-P-C4' energy: -119.631 flat angles P-C4'-P energy: -86.413 tors. eta vs tors. theta energy: -174.328 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -1833.730453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.730453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.094280 (E_RNA) where: Base-Base interactions energy: -1313.393 where: short stacking energy: -536.472 Base-Backbone interact. energy: -0.296 local terms energy: -532.405715 where: bonds (distance) C4'-P energy: -94.605 bonds (distance) P-C4' energy: -88.262 flat angles C4'-P-C4' energy: -116.092 flat angles P-C4'-P energy: -69.278 tors. eta vs tors. theta energy: -164.169 Dist. restrs. and SS energy: 12.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -1837.217566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.217566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.921178 (E_RNA) where: Base-Base interactions energy: -1323.838 where: short stacking energy: -526.882 Base-Backbone interact. energy: -0.568 local terms energy: -519.515072 where: bonds (distance) C4'-P energy: -88.139 bonds (distance) P-C4' energy: -102.846 flat angles C4'-P-C4' energy: -101.248 flat angles P-C4'-P energy: -67.297 tors. eta vs tors. theta energy: -159.985 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -1716.147804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.147804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.981486 (E_RNA) where: Base-Base interactions energy: -1250.354 where: short stacking energy: -495.746 Base-Backbone interact. energy: -2.109 local terms energy: -475.518730 where: bonds (distance) C4'-P energy: -91.604 bonds (distance) P-C4' energy: -75.665 flat angles C4'-P-C4' energy: -97.712 flat angles P-C4'-P energy: -55.506 tors. eta vs tors. theta energy: -155.032 Dist. restrs. and SS energy: 11.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -1676.906214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1676.906214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.202867 (E_RNA) where: Base-Base interactions energy: -1228.087 where: short stacking energy: -479.199 Base-Backbone interact. energy: -1.952 local terms energy: -454.164292 where: bonds (distance) C4'-P energy: -74.069 bonds (distance) P-C4' energy: -86.941 flat angles C4'-P-C4' energy: -104.652 flat angles P-C4'-P energy: -61.004 tors. eta vs tors. theta energy: -127.499 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -1554.116522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.116522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.408769 (E_RNA) where: Base-Base interactions energy: -1123.111 where: short stacking energy: -458.452 Base-Backbone interact. energy: -2.278 local terms energy: -454.019828 where: bonds (distance) C4'-P energy: -72.336 bonds (distance) P-C4' energy: -85.684 flat angles C4'-P-C4' energy: -107.225 flat angles P-C4'-P energy: -51.713 tors. eta vs tors. theta energy: -137.062 Dist. restrs. and SS energy: 25.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -1501.801156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.801156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.006039 (E_RNA) where: Base-Base interactions energy: -1095.959 where: short stacking energy: -438.709 Base-Backbone interact. energy: 1.862 local terms energy: -425.908965 where: bonds (distance) C4'-P energy: -66.927 bonds (distance) P-C4' energy: -77.580 flat angles C4'-P-C4' energy: -93.813 flat angles P-C4'-P energy: -62.605 tors. eta vs tors. theta energy: -124.984 Dist. restrs. and SS energy: 18.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -2121.070692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.070692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.714325 (E_RNA) where: Base-Base interactions energy: -1499.965 where: short stacking energy: -600.238 Base-Backbone interact. energy: -1.828 local terms energy: -624.921418 where: bonds (distance) C4'-P energy: -110.345 bonds (distance) P-C4' energy: -107.158 flat angles C4'-P-C4' energy: -125.948 flat angles P-C4'-P energy: -91.758 tors. eta vs tors. theta energy: -189.713 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -2077.873265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.873265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.224926 (E_RNA) where: Base-Base interactions energy: -1458.040 where: short stacking energy: -605.306 Base-Backbone interact. energy: -0.735 local terms energy: -623.448960 where: bonds (distance) C4'-P energy: -110.374 bonds (distance) P-C4' energy: -111.349 flat angles C4'-P-C4' energy: -125.057 flat angles P-C4'-P energy: -85.758 tors. eta vs tors. theta energy: -190.911 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -2001.235055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.235055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.593092 (E_RNA) where: Base-Base interactions energy: -1408.993 where: short stacking energy: -568.582 Base-Backbone interact. energy: -2.254 local terms energy: -597.346828 where: bonds (distance) C4'-P energy: -108.258 bonds (distance) P-C4' energy: -89.458 flat angles C4'-P-C4' energy: -122.500 flat angles P-C4'-P energy: -81.217 tors. eta vs tors. theta energy: -195.914 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1962.518979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.518979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.133205 (E_RNA) where: Base-Base interactions energy: -1401.727 where: short stacking energy: -588.393 Base-Backbone interact. energy: -0.022 local terms energy: -565.384632 where: bonds (distance) C4'-P energy: -93.452 bonds (distance) P-C4' energy: -92.977 flat angles C4'-P-C4' energy: -121.859 flat angles P-C4'-P energy: -80.525 tors. eta vs tors. theta energy: -176.572 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -1873.684111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.684111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.001939 (E_RNA) where: Base-Base interactions energy: -1328.873 where: short stacking energy: -554.448 Base-Backbone interact. energy: -0.369 local terms energy: -552.760099 where: bonds (distance) C4'-P energy: -98.686 bonds (distance) P-C4' energy: -93.857 flat angles C4'-P-C4' energy: -115.011 flat angles P-C4'-P energy: -67.009 tors. eta vs tors. theta energy: -178.196 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -1771.326007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.326007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.672797 (E_RNA) where: Base-Base interactions energy: -1278.682 where: short stacking energy: -520.764 Base-Backbone interact. energy: -0.029 local terms energy: -505.961376 where: bonds (distance) C4'-P energy: -95.179 bonds (distance) P-C4' energy: -88.893 flat angles C4'-P-C4' energy: -101.459 flat angles P-C4'-P energy: -62.606 tors. eta vs tors. theta energy: -157.825 Dist. restrs. and SS energy: 13.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -1743.902813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.902813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.169722 (E_RNA) where: Base-Base interactions energy: -1251.735 where: short stacking energy: -512.621 Base-Backbone interact. energy: -1.143 local terms energy: -499.290998 where: bonds (distance) C4'-P energy: -82.125 bonds (distance) P-C4' energy: -96.953 flat angles C4'-P-C4' energy: -108.642 flat angles P-C4'-P energy: -54.640 tors. eta vs tors. theta energy: -156.932 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -1701.906256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.906256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.627547 (E_RNA) where: Base-Base interactions energy: -1243.557 where: short stacking energy: -491.683 Base-Backbone interact. energy: 0.887 local terms energy: -469.957051 where: bonds (distance) C4'-P energy: -67.579 bonds (distance) P-C4' energy: -94.333 flat angles C4'-P-C4' energy: -98.638 flat angles P-C4'-P energy: -57.895 tors. eta vs tors. theta energy: -151.512 Dist. restrs. and SS energy: 10.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -1603.282329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.282329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1612.949389 (E_RNA) where: Base-Base interactions energy: -1157.234 where: short stacking energy: -444.591 Base-Backbone interact. energy: 1.705 local terms energy: -457.420163 where: bonds (distance) C4'-P energy: -77.794 bonds (distance) P-C4' energy: -89.012 flat angles C4'-P-C4' energy: -97.893 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -139.039 Dist. restrs. and SS energy: 9.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -1557.894147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.894147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.704175 (E_RNA) where: Base-Base interactions energy: -1136.635 where: short stacking energy: -450.425 Base-Backbone interact. energy: 3.158 local terms energy: -440.227088 where: bonds (distance) C4'-P energy: -67.119 bonds (distance) P-C4' energy: -88.026 flat angles C4'-P-C4' energy: -88.493 flat angles P-C4'-P energy: -60.512 tors. eta vs tors. theta energy: -136.077 Dist. restrs. and SS energy: 15.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -2109.048353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.048353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.466648 (E_RNA) where: Base-Base interactions energy: -1509.125 where: short stacking energy: -605.113 Base-Backbone interact. energy: -1.784 local terms energy: -602.557364 where: bonds (distance) C4'-P energy: -93.073 bonds (distance) P-C4' energy: -100.960 flat angles C4'-P-C4' energy: -129.151 flat angles P-C4'-P energy: -84.056 tors. eta vs tors. theta energy: -195.318 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -2044.117178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.117178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.000921 (E_RNA) where: Base-Base interactions energy: -1458.631 where: short stacking energy: -604.828 Base-Backbone interact. energy: 0.929 local terms energy: -593.299826 where: bonds (distance) C4'-P energy: -80.716 bonds (distance) P-C4' energy: -106.334 flat angles C4'-P-C4' energy: -119.468 flat angles P-C4'-P energy: -96.556 tors. eta vs tors. theta energy: -190.224 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1994.948190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.948190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.806325 (E_RNA) where: Base-Base interactions energy: -1398.329 where: short stacking energy: -576.868 Base-Backbone interact. energy: 1.105 local terms energy: -605.582305 where: bonds (distance) C4'-P energy: -105.270 bonds (distance) P-C4' energy: -103.050 flat angles C4'-P-C4' energy: -122.371 flat angles P-C4'-P energy: -88.118 tors. eta vs tors. theta energy: -186.774 Dist. restrs. and SS energy: 7.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1959.239038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.239038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.560432 (E_RNA) where: Base-Base interactions energy: -1404.090 where: short stacking energy: -576.038 Base-Backbone interact. energy: -0.236 local terms energy: -560.235036 where: bonds (distance) C4'-P energy: -99.777 bonds (distance) P-C4' energy: -102.055 flat angles C4'-P-C4' energy: -112.597 flat angles P-C4'-P energy: -65.998 tors. eta vs tors. theta energy: -179.808 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -1886.586248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.586248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.792062 (E_RNA) where: Base-Base interactions energy: -1354.674 where: short stacking energy: -550.406 Base-Backbone interact. energy: -1.763 local terms energy: -537.355463 where: bonds (distance) C4'-P energy: -92.996 bonds (distance) P-C4' energy: -88.614 flat angles C4'-P-C4' energy: -118.254 flat angles P-C4'-P energy: -72.990 tors. eta vs tors. theta energy: -164.502 Dist. restrs. and SS energy: 7.206 (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: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -1822.725409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.725409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.030369 (E_RNA) where: Base-Base interactions energy: -1297.436 where: short stacking energy: -524.413 Base-Backbone interact. energy: -0.872 local terms energy: -539.721914 where: bonds (distance) C4'-P energy: -97.815 bonds (distance) P-C4' energy: -99.763 flat angles C4'-P-C4' energy: -103.893 flat angles P-C4'-P energy: -68.149 tors. eta vs tors. theta energy: -170.102 Dist. restrs. and SS energy: 15.305 (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: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -1745.456417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.456417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.243626 (E_RNA) where: Base-Base interactions energy: -1242.922 where: short stacking energy: -503.187 Base-Backbone interact. energy: -0.954 local terms energy: -510.367509 where: bonds (distance) C4'-P energy: -90.133 bonds (distance) P-C4' energy: -88.079 flat angles C4'-P-C4' energy: -106.624 flat angles P-C4'-P energy: -67.589 tors. eta vs tors. theta energy: -157.942 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -1742.876988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.876988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.743119 (E_RNA) where: Base-Base interactions energy: -1261.215 where: short stacking energy: -506.759 Base-Backbone interact. energy: -1.088 local terms energy: -486.440094 where: bonds (distance) C4'-P energy: -89.996 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -104.972 flat angles P-C4'-P energy: -69.142 tors. eta vs tors. theta energy: -156.852 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -1573.144359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.144359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.016670 (E_RNA) where: Base-Base interactions energy: -1125.149 where: short stacking energy: -461.876 Base-Backbone interact. energy: 1.800 local terms energy: -461.667293 where: bonds (distance) C4'-P energy: -64.662 bonds (distance) P-C4' energy: -91.510 flat angles C4'-P-C4' energy: -101.967 flat angles P-C4'-P energy: -75.032 tors. eta vs tors. theta energy: -128.497 Dist. restrs. and SS energy: 11.872 (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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -1557.647436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.647436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.491909 (E_RNA) where: Base-Base interactions energy: -1124.939 where: short stacking energy: -437.362 Base-Backbone interact. energy: -2.417 local terms energy: -444.135703 where: bonds (distance) C4'-P energy: -77.015 bonds (distance) P-C4' energy: -95.532 flat angles C4'-P-C4' energy: -91.874 flat angles P-C4'-P energy: -60.707 tors. eta vs tors. theta energy: -119.008 Dist. restrs. and SS energy: 13.844 (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: 48 Temperature: 0.900000 Total energy: -2099.403201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.403201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.831339 (E_RNA) where: Base-Base interactions energy: -1483.694 where: short stacking energy: -600.513 Base-Backbone interact. energy: -4.110 local terms energy: -615.028144 where: bonds (distance) C4'-P energy: -102.410 bonds (distance) P-C4' energy: -99.069 flat angles C4'-P-C4' energy: -133.583 flat angles P-C4'-P energy: -93.262 tors. eta vs tors. theta energy: -186.704 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: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -2049.562937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.562937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.051908 (E_RNA) where: Base-Base interactions energy: -1463.836 where: short stacking energy: -603.696 Base-Backbone interact. energy: -0.143 local terms energy: -590.073043 where: bonds (distance) C4'-P energy: -99.305 bonds (distance) P-C4' energy: -109.597 flat angles C4'-P-C4' energy: -109.157 flat angles P-C4'-P energy: -85.456 tors. eta vs tors. theta energy: -186.557 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -2002.099202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.099202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.229722 (E_RNA) where: Base-Base interactions energy: -1422.906 where: short stacking energy: -600.696 Base-Backbone interact. energy: 1.586 local terms energy: -585.909884 where: bonds (distance) C4'-P energy: -93.548 bonds (distance) P-C4' energy: -99.397 flat angles C4'-P-C4' energy: -120.036 flat angles P-C4'-P energy: -84.308 tors. eta vs tors. theta energy: -188.620 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: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1959.961937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.961937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.603134 (E_RNA) where: Base-Base interactions energy: -1401.942 where: short stacking energy: -571.682 Base-Backbone interact. energy: -1.422 local terms energy: -563.238980 where: bonds (distance) C4'-P energy: -98.718 bonds (distance) P-C4' energy: -94.885 flat angles C4'-P-C4' energy: -118.049 flat angles P-C4'-P energy: -73.792 tors. eta vs tors. theta energy: -177.794 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: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -1901.944904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.944904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.256751 (E_RNA) where: Base-Base interactions energy: -1375.872 where: short stacking energy: -558.154 Base-Backbone interact. energy: -0.919 local terms energy: -535.465543 where: bonds (distance) C4'-P energy: -83.946 bonds (distance) P-C4' energy: -93.674 flat angles C4'-P-C4' energy: -115.396 flat angles P-C4'-P energy: -71.000 tors. eta vs tors. theta energy: -171.450 Dist. restrs. and SS energy: 10.312 (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: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -1783.851732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.851732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.927196 (E_RNA) where: Base-Base interactions energy: -1275.613 where: short stacking energy: -521.744 Base-Backbone interact. energy: -1.293 local terms energy: -522.020799 where: bonds (distance) C4'-P energy: -89.006 bonds (distance) P-C4' energy: -98.573 flat angles C4'-P-C4' energy: -101.123 flat angles P-C4'-P energy: -66.441 tors. eta vs tors. theta energy: -166.879 Dist. restrs. and SS energy: 15.075 (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: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -1736.230022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.230022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.498645 (E_RNA) where: Base-Base interactions energy: -1283.262 where: short stacking energy: -514.674 Base-Backbone interact. energy: 0.628 local terms energy: -461.864615 where: bonds (distance) C4'-P energy: -68.799 bonds (distance) P-C4' energy: -70.643 flat angles C4'-P-C4' energy: -98.853 flat angles P-C4'-P energy: -65.892 tors. eta vs tors. theta energy: -157.677 Dist. restrs. and SS energy: 8.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -1742.551806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.551806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.916097 (E_RNA) where: Base-Base interactions energy: -1255.546 where: short stacking energy: -490.509 Base-Backbone interact. energy: -0.965 local terms energy: -494.404755 where: bonds (distance) C4'-P energy: -81.778 bonds (distance) P-C4' energy: -78.733 flat angles C4'-P-C4' energy: -97.975 flat angles P-C4'-P energy: -87.579 tors. eta vs tors. theta energy: -148.339 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -1620.866603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.866603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.723423 (E_RNA) where: Base-Base interactions energy: -1181.339 where: short stacking energy: -472.520 Base-Backbone interact. energy: 4.686 local terms energy: -458.070613 where: bonds (distance) C4'-P energy: -74.143 bonds (distance) P-C4' energy: -89.996 flat angles C4'-P-C4' energy: -90.561 flat angles P-C4'-P energy: -58.986 tors. eta vs tors. theta energy: -144.385 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -1545.976463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.976463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.566484 (E_RNA) where: Base-Base interactions energy: -1106.795 where: short stacking energy: -426.254 Base-Backbone interact. energy: -1.139 local terms energy: -453.631942 where: bonds (distance) C4'-P energy: -87.955 bonds (distance) P-C4' energy: -74.445 flat angles C4'-P-C4' energy: -93.477 flat angles P-C4'-P energy: -57.744 tors. eta vs tors. theta energy: -140.011 Dist. restrs. and SS energy: 15.590 (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: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -2099.396056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.396056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.879047 (E_RNA) where: Base-Base interactions energy: -1499.860 where: short stacking energy: -615.767 Base-Backbone interact. energy: 0.475 local terms energy: -606.493992 where: bonds (distance) C4'-P energy: -99.253 bonds (distance) P-C4' energy: -106.933 flat angles C4'-P-C4' energy: -123.953 flat angles P-C4'-P energy: -81.582 tors. eta vs tors. theta energy: -194.773 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: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -2016.091899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.091899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.941319 (E_RNA) where: Base-Base interactions energy: -1423.472 where: short stacking energy: -593.314 Base-Backbone interact. energy: -0.844 local terms energy: -595.625698 where: bonds (distance) C4'-P energy: -94.859 bonds (distance) P-C4' energy: -106.596 flat angles C4'-P-C4' energy: -118.265 flat angles P-C4'-P energy: -93.753 tors. eta vs tors. theta energy: -182.152 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -2054.033835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.033835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.358759 (E_RNA) where: Base-Base interactions energy: -1462.311 where: short stacking energy: -604.058 Base-Backbone interact. energy: -0.826 local terms energy: -595.221797 where: bonds (distance) C4'-P energy: -107.115 bonds (distance) P-C4' energy: -105.986 flat angles C4'-P-C4' energy: -115.821 flat angles P-C4'-P energy: -78.749 tors. eta vs tors. theta energy: -187.550 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1947.426974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.426974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.431801 (E_RNA) where: Base-Base interactions energy: -1390.037 where: short stacking energy: -576.292 Base-Backbone interact. energy: 1.590 local terms energy: -569.985261 where: bonds (distance) C4'-P energy: -98.508 bonds (distance) P-C4' energy: -89.895 flat angles C4'-P-C4' energy: -116.847 flat angles P-C4'-P energy: -77.332 tors. eta vs tors. theta energy: -187.403 Dist. restrs. and SS energy: 11.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1911.799838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.799838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.903365 (E_RNA) where: Base-Base interactions energy: -1363.450 where: short stacking energy: -553.630 Base-Backbone interact. energy: -1.345 local terms energy: -559.108545 where: bonds (distance) C4'-P energy: -83.206 bonds (distance) P-C4' energy: -98.182 flat angles C4'-P-C4' energy: -113.730 flat angles P-C4'-P energy: -79.173 tors. eta vs tors. theta energy: -184.818 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -1800.402150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.402150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.128578 (E_RNA) where: Base-Base interactions energy: -1291.105 where: short stacking energy: -518.207 Base-Backbone interact. energy: -0.499 local terms energy: -517.524819 where: bonds (distance) C4'-P energy: -82.297 bonds (distance) P-C4' energy: -85.467 flat angles C4'-P-C4' energy: -113.739 flat angles P-C4'-P energy: -72.884 tors. eta vs tors. theta energy: -163.138 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -1761.578702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.578702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.922221 (E_RNA) where: Base-Base interactions energy: -1258.647 where: short stacking energy: -524.096 Base-Backbone interact. energy: -0.301 local terms energy: -517.974397 where: bonds (distance) C4'-P energy: -95.549 bonds (distance) P-C4' energy: -93.099 flat angles C4'-P-C4' energy: -110.140 flat angles P-C4'-P energy: -60.535 tors. eta vs tors. theta energy: -158.651 Dist. restrs. and SS energy: 15.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -1710.699507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.699507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.782918 (E_RNA) where: Base-Base interactions energy: -1238.346 where: short stacking energy: -487.813 Base-Backbone interact. energy: 0.253 local terms energy: -479.690110 where: bonds (distance) C4'-P energy: -90.892 bonds (distance) P-C4' energy: -71.988 flat angles C4'-P-C4' energy: -91.844 flat angles P-C4'-P energy: -79.079 tors. eta vs tors. theta energy: -145.887 Dist. restrs. and SS energy: 7.083 (S_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: 49 Temperature: 1.300000 Total energy: -1572.099044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.099044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.568919 (E_RNA) where: Base-Base interactions energy: -1133.801 where: short stacking energy: -453.094 Base-Backbone interact. energy: -0.452 local terms energy: -452.315638 where: bonds (distance) C4'-P energy: -81.285 bonds (distance) P-C4' energy: -79.221 flat angles C4'-P-C4' energy: -104.583 flat angles P-C4'-P energy: -53.278 tors. eta vs tors. theta energy: -133.948 Dist. restrs. and SS energy: 14.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -1584.781070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.781070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.205473 (E_RNA) where: Base-Base interactions energy: -1157.379 where: short stacking energy: -475.673 Base-Backbone interact. energy: 3.587 local terms energy: -443.413956 where: bonds (distance) C4'-P energy: -68.615 bonds (distance) P-C4' energy: -74.354 flat angles C4'-P-C4' energy: -100.431 flat angles P-C4'-P energy: -61.561 tors. eta vs tors. theta energy: -138.453 Dist. restrs. and SS energy: 12.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -2098.590236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.590236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.958367 (E_RNA) where: Base-Base interactions energy: -1505.560 where: short stacking energy: -597.840 Base-Backbone interact. energy: 1.349 local terms energy: -598.747272 where: bonds (distance) C4'-P energy: -106.285 bonds (distance) P-C4' energy: -104.788 flat angles C4'-P-C4' energy: -108.517 flat angles P-C4'-P energy: -91.721 tors. eta vs tors. theta energy: -187.436 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -2027.152373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.152373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.316989 (E_RNA) where: Base-Base interactions energy: -1459.090 where: short stacking energy: -611.098 Base-Backbone interact. energy: -0.882 local terms energy: -571.345171 where: bonds (distance) C4'-P energy: -92.424 bonds (distance) P-C4' energy: -98.715 flat angles C4'-P-C4' energy: -111.059 flat angles P-C4'-P energy: -78.578 tors. eta vs tors. theta energy: -190.569 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -2033.904247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.904247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.892812 (E_RNA) where: Base-Base interactions energy: -1452.989 where: short stacking energy: -600.331 Base-Backbone interact. energy: -0.035 local terms energy: -584.869147 where: bonds (distance) C4'-P energy: -96.026 bonds (distance) P-C4' energy: -104.670 flat angles C4'-P-C4' energy: -114.535 flat angles P-C4'-P energy: -82.286 tors. eta vs tors. theta energy: -187.352 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1952.322265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.322265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.728940 (E_RNA) where: Base-Base interactions energy: -1381.174 where: short stacking energy: -571.943 Base-Backbone interact. energy: -0.719 local terms energy: -575.836011 where: bonds (distance) C4'-P energy: -86.347 bonds (distance) P-C4' energy: -94.933 flat angles C4'-P-C4' energy: -118.138 flat angles P-C4'-P energy: -90.763 tors. eta vs tors. theta energy: -185.655 Dist. restrs. and SS energy: 5.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -1904.703054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.703054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.999678 (E_RNA) where: Base-Base interactions energy: -1360.308 where: short stacking energy: -536.658 Base-Backbone interact. energy: -3.413 local terms energy: -548.278538 where: bonds (distance) C4'-P energy: -91.362 bonds (distance) P-C4' energy: -93.316 flat angles C4'-P-C4' energy: -123.080 flat angles P-C4'-P energy: -74.705 tors. eta vs tors. theta energy: -165.815 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1781.722717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.722717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.623702 (E_RNA) where: Base-Base interactions energy: -1290.646 where: short stacking energy: -511.853 Base-Backbone interact. energy: -2.271 local terms energy: -496.707335 where: bonds (distance) C4'-P energy: -83.536 bonds (distance) P-C4' energy: -74.916 flat angles C4'-P-C4' energy: -103.907 flat angles P-C4'-P energy: -68.651 tors. eta vs tors. theta energy: -165.697 Dist. restrs. and SS energy: 7.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -1724.284006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.284006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.041388 (E_RNA) where: Base-Base interactions energy: -1235.146 where: short stacking energy: -497.617 Base-Backbone interact. energy: -0.771 local terms energy: -499.125145 where: bonds (distance) C4'-P energy: -84.085 bonds (distance) P-C4' energy: -88.661 flat angles C4'-P-C4' energy: -109.713 flat angles P-C4'-P energy: -67.238 tors. eta vs tors. theta energy: -149.428 Dist. restrs. and SS energy: 10.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -1741.367820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.367820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.807586 (E_RNA) where: Base-Base interactions energy: -1254.363 where: short stacking energy: -499.184 Base-Backbone interact. energy: 0.098 local terms energy: -493.542626 where: bonds (distance) C4'-P energy: -84.574 bonds (distance) P-C4' energy: -83.417 flat angles C4'-P-C4' energy: -106.457 flat angles P-C4'-P energy: -70.711 tors. eta vs tors. theta energy: -148.384 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -1622.908854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.908854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.607931 (E_RNA) where: Base-Base interactions energy: -1162.502 where: short stacking energy: -481.944 Base-Backbone interact. energy: 0.729 local terms energy: -473.834906 where: bonds (distance) C4'-P energy: -83.474 bonds (distance) P-C4' energy: -78.372 flat angles C4'-P-C4' energy: -92.138 flat angles P-C4'-P energy: -66.246 tors. eta vs tors. theta energy: -153.605 Dist. restrs. and SS energy: 12.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -1544.088910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.088910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.697321 (E_RNA) where: Base-Base interactions energy: -1128.687 where: short stacking energy: -445.554 Base-Backbone interact. energy: 1.858 local terms energy: -429.867738 where: bonds (distance) C4'-P energy: -71.311 bonds (distance) P-C4' energy: -74.888 flat angles C4'-P-C4' energy: -98.572 flat angles P-C4'-P energy: -58.573 tors. eta vs tors. theta energy: -126.525 Dist. restrs. and SS energy: 12.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -2105.660342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.660342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.778418 (E_RNA) where: Base-Base interactions energy: -1490.946 where: short stacking energy: -608.965 Base-Backbone interact. energy: -0.829 local terms energy: -619.003606 where: bonds (distance) C4'-P energy: -105.945 bonds (distance) P-C4' energy: -109.539 flat angles C4'-P-C4' energy: -124.096 flat angles P-C4'-P energy: -86.861 tors. eta vs tors. theta energy: -192.562 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: 2, replica: 9 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -2080.908250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.908250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.784550 (E_RNA) where: Base-Base interactions energy: -1485.759 where: short stacking energy: -608.577 Base-Backbone interact. energy: 1.011 local terms energy: -601.036645 where: bonds (distance) C4'-P energy: -94.968 bonds (distance) P-C4' energy: -99.489 flat angles C4'-P-C4' energy: -127.747 flat angles P-C4'-P energy: -85.847 tors. eta vs tors. theta energy: -192.985 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: 3, replica: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -2005.211748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.211748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.385682 (E_RNA) where: Base-Base interactions energy: -1411.063 where: short stacking energy: -585.774 Base-Backbone interact. energy: -0.186 local terms energy: -599.137408 where: bonds (distance) C4'-P energy: -96.683 bonds (distance) P-C4' energy: -94.599 flat angles C4'-P-C4' energy: -129.585 flat angles P-C4'-P energy: -90.837 tors. eta vs tors. theta energy: -187.434 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -1945.790506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.790506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.843578 (E_RNA) where: Base-Base interactions energy: -1383.500 where: short stacking energy: -587.647 Base-Backbone interact. energy: 0.517 local terms energy: -567.860608 where: bonds (distance) C4'-P energy: -102.798 bonds (distance) P-C4' energy: -86.944 flat angles C4'-P-C4' energy: -112.826 flat angles P-C4'-P energy: -86.898 tors. eta vs tors. theta energy: -178.394 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -1902.300661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.300661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.080207 (E_RNA) where: Base-Base interactions energy: -1356.308 where: short stacking energy: -562.777 Base-Backbone interact. energy: 3.451 local terms energy: -563.223190 where: bonds (distance) C4'-P energy: -99.358 bonds (distance) P-C4' energy: -88.528 flat angles C4'-P-C4' energy: -115.021 flat angles P-C4'-P energy: -81.115 tors. eta vs tors. theta energy: -179.200 Dist. restrs. and SS energy: 13.780 (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: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -1779.701018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.701018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.772815 (E_RNA) where: Base-Base interactions energy: -1265.686 where: short stacking energy: -526.995 Base-Backbone interact. energy: -1.854 local terms energy: -530.233349 where: bonds (distance) C4'-P energy: -97.168 bonds (distance) P-C4' energy: -84.546 flat angles C4'-P-C4' energy: -108.663 flat angles P-C4'-P energy: -79.361 tors. eta vs tors. theta energy: -160.495 Dist. restrs. and SS energy: 18.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -1718.288336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.288336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.531452 (E_RNA) where: Base-Base interactions energy: -1239.492 where: short stacking energy: -497.033 Base-Backbone interact. energy: -1.458 local terms energy: -487.581731 where: bonds (distance) C4'-P energy: -77.222 bonds (distance) P-C4' energy: -82.347 flat angles C4'-P-C4' energy: -113.118 flat angles P-C4'-P energy: -58.958 tors. eta vs tors. theta energy: -155.936 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -1736.712915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.712915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.492537 (E_RNA) where: Base-Base interactions energy: -1251.470 where: short stacking energy: -484.391 Base-Backbone interact. energy: -0.738 local terms energy: -490.283651 where: bonds (distance) C4'-P energy: -85.762 bonds (distance) P-C4' energy: -73.629 flat angles C4'-P-C4' energy: -106.513 flat angles P-C4'-P energy: -68.856 tors. eta vs tors. theta energy: -155.523 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -1649.310235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.310235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.172741 (E_RNA) where: Base-Base interactions energy: -1212.403 where: short stacking energy: -470.588 Base-Backbone interact. energy: -1.267 local terms energy: -444.502387 where: bonds (distance) C4'-P energy: -68.291 bonds (distance) P-C4' energy: -70.427 flat angles C4'-P-C4' energy: -106.215 flat angles P-C4'-P energy: -47.659 tors. eta vs tors. theta energy: -151.911 Dist. restrs. and SS energy: 8.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -1554.575818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.575818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.035547 (E_RNA) where: Base-Base interactions energy: -1137.404 where: short stacking energy: -447.962 Base-Backbone interact. energy: 0.184 local terms energy: -441.815787 where: bonds (distance) C4'-P energy: -79.015 bonds (distance) P-C4' energy: -89.158 flat angles C4'-P-C4' energy: -93.996 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -134.679 Dist. restrs. and SS energy: 24.460 (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: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -2072.783351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.783351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.254331 (E_RNA) where: Base-Base interactions energy: -1451.759 where: short stacking energy: -602.435 Base-Backbone interact. energy: 1.690 local terms energy: -629.184807 where: bonds (distance) C4'-P energy: -112.534 bonds (distance) P-C4' energy: -111.007 flat angles C4'-P-C4' energy: -121.301 flat angles P-C4'-P energy: -92.383 tors. eta vs tors. theta energy: -191.959 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -2055.666767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.666767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.946188 (E_RNA) where: Base-Base interactions energy: -1464.637 where: short stacking energy: -597.879 Base-Backbone interact. energy: -0.281 local terms energy: -596.027903 where: bonds (distance) C4'-P energy: -96.503 bonds (distance) P-C4' energy: -98.356 flat angles C4'-P-C4' energy: -125.581 flat angles P-C4'-P energy: -82.721 tors. eta vs tors. theta energy: -192.868 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -2017.344333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.344333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.007753 (E_RNA) where: Base-Base interactions energy: -1422.287 where: short stacking energy: -591.164 Base-Backbone interact. energy: -2.887 local terms energy: -599.833645 where: bonds (distance) C4'-P energy: -93.663 bonds (distance) P-C4' energy: -104.466 flat angles C4'-P-C4' energy: -128.236 flat angles P-C4'-P energy: -84.201 tors. eta vs tors. theta energy: -189.268 Dist. restrs. and SS energy: 7.663 (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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1936.021696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.021696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.114926 (E_RNA) where: Base-Base interactions energy: -1364.849 where: short stacking energy: -553.956 Base-Backbone interact. energy: -0.736 local terms energy: -574.530236 where: bonds (distance) C4'-P energy: -93.238 bonds (distance) P-C4' energy: -108.262 flat angles C4'-P-C4' energy: -117.553 flat angles P-C4'-P energy: -74.001 tors. eta vs tors. theta energy: -181.477 Dist. restrs. and SS energy: 4.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -1859.628850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.628850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.610328 (E_RNA) where: Base-Base interactions energy: -1314.104 where: short stacking energy: -532.399 Base-Backbone interact. energy: -1.318 local terms energy: -552.187644 where: bonds (distance) C4'-P energy: -99.486 bonds (distance) P-C4' energy: -96.987 flat angles C4'-P-C4' energy: -117.158 flat angles P-C4'-P energy: -75.520 tors. eta vs tors. theta energy: -163.036 Dist. restrs. and SS energy: 7.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -1810.660771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.660771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.858127 (E_RNA) where: Base-Base interactions energy: -1292.735 where: short stacking energy: -522.899 Base-Backbone interact. energy: -2.413 local terms energy: -522.710332 where: bonds (distance) C4'-P energy: -92.087 bonds (distance) P-C4' energy: -93.501 flat angles C4'-P-C4' energy: -115.945 flat angles P-C4'-P energy: -61.921 tors. eta vs tors. theta energy: -159.257 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -1796.973098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.973098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.602501 (E_RNA) where: Base-Base interactions energy: -1292.532 where: short stacking energy: -510.920 Base-Backbone interact. energy: -2.203 local terms energy: -510.867261 where: bonds (distance) C4'-P energy: -96.055 bonds (distance) P-C4' energy: -90.305 flat angles C4'-P-C4' energy: -102.478 flat angles P-C4'-P energy: -68.990 tors. eta vs tors. theta energy: -153.040 Dist. restrs. and SS energy: 8.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -1699.358476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.358476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.433394 (E_RNA) where: Base-Base interactions energy: -1214.112 where: short stacking energy: -490.879 Base-Backbone interact. energy: -1.413 local terms energy: -496.908544 where: bonds (distance) C4'-P energy: -83.069 bonds (distance) P-C4' energy: -80.394 flat angles C4'-P-C4' energy: -105.280 flat angles P-C4'-P energy: -61.809 tors. eta vs tors. theta energy: -166.356 Dist. restrs. and SS energy: 13.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -1646.604476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.604476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.319017 (E_RNA) where: Base-Base interactions energy: -1175.874 where: short stacking energy: -472.774 Base-Backbone interact. energy: -1.208 local terms energy: -487.237452 where: bonds (distance) C4'-P energy: -81.110 bonds (distance) P-C4' energy: -92.076 flat angles C4'-P-C4' energy: -105.710 flat angles P-C4'-P energy: -64.775 tors. eta vs tors. theta energy: -143.566 Dist. restrs. and SS energy: 17.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -1582.835314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.835314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.913342 (E_RNA) where: Base-Base interactions energy: -1161.506 where: short stacking energy: -442.325 Base-Backbone interact. energy: -1.487 local terms energy: -433.920976 where: bonds (distance) C4'-P energy: -69.174 bonds (distance) P-C4' energy: -83.217 flat angles C4'-P-C4' energy: -99.155 flat angles P-C4'-P energy: -44.579 tors. eta vs tors. theta energy: -137.796 Dist. restrs. and SS energy: 14.078 (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: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -2099.739075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.739075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.309928 (E_RNA) where: Base-Base interactions energy: -1497.884 where: short stacking energy: -619.266 Base-Backbone interact. energy: 0.615 local terms energy: -611.041106 where: bonds (distance) C4'-P energy: -110.461 bonds (distance) P-C4' energy: -104.603 flat angles C4'-P-C4' energy: -118.648 flat angles P-C4'-P energy: -90.727 tors. eta vs tors. theta energy: -186.602 Dist. restrs. and SS energy: 8.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -2064.508376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.508376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.895397 (E_RNA) where: Base-Base interactions energy: -1461.381 where: short stacking energy: -599.910 Base-Backbone interact. energy: -1.054 local terms energy: -607.460317 where: bonds (distance) C4'-P energy: -110.617 bonds (distance) P-C4' energy: -105.538 flat angles C4'-P-C4' energy: -116.712 flat angles P-C4'-P energy: -83.704 tors. eta vs tors. theta energy: -190.890 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: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1990.096987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.096987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.630546 (E_RNA) where: Base-Base interactions energy: -1385.567 where: short stacking energy: -581.062 Base-Backbone interact. energy: -0.445 local terms energy: -609.618480 where: bonds (distance) C4'-P energy: -93.406 bonds (distance) P-C4' energy: -111.648 flat angles C4'-P-C4' energy: -116.696 flat angles P-C4'-P energy: -95.888 tors. eta vs tors. theta energy: -191.981 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1945.981318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.981318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.057092 (E_RNA) where: Base-Base interactions energy: -1387.123 where: short stacking energy: -582.020 Base-Backbone interact. energy: -0.431 local terms energy: -563.502317 where: bonds (distance) C4'-P energy: -85.018 bonds (distance) P-C4' energy: -96.357 flat angles C4'-P-C4' energy: -125.679 flat angles P-C4'-P energy: -77.122 tors. eta vs tors. theta energy: -179.326 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -1896.266684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.266684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.015057 (E_RNA) where: Base-Base interactions energy: -1366.660 where: short stacking energy: -545.377 Base-Backbone interact. energy: -0.793 local terms energy: -533.562269 where: bonds (distance) C4'-P energy: -84.828 bonds (distance) P-C4' energy: -84.978 flat angles C4'-P-C4' energy: -113.243 flat angles P-C4'-P energy: -86.755 tors. eta vs tors. theta energy: -163.758 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -1829.312160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.312160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.837065 (E_RNA) where: Base-Base interactions energy: -1323.412 where: short stacking energy: -519.722 Base-Backbone interact. energy: -0.251 local terms energy: -514.174133 where: bonds (distance) C4'-P energy: -90.775 bonds (distance) P-C4' energy: -96.116 flat angles C4'-P-C4' energy: -103.259 flat angles P-C4'-P energy: -66.273 tors. eta vs tors. theta energy: -157.751 Dist. restrs. and SS energy: 8.525 (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: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -1748.640232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.640232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.647164 (E_RNA) where: Base-Base interactions energy: -1245.169 where: short stacking energy: -472.543 Base-Backbone interact. energy: 1.089 local terms energy: -511.567044 where: bonds (distance) C4'-P energy: -89.795 bonds (distance) P-C4' energy: -98.086 flat angles C4'-P-C4' energy: -114.858 flat angles P-C4'-P energy: -65.059 tors. eta vs tors. theta energy: -143.769 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -1680.640128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.640128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.978468 (E_RNA) where: Base-Base interactions energy: -1208.592 where: short stacking energy: -499.426 Base-Backbone interact. energy: 0.961 local terms energy: -489.348306 where: bonds (distance) C4'-P energy: -80.874 bonds (distance) P-C4' energy: -85.549 flat angles C4'-P-C4' energy: -103.574 flat angles P-C4'-P energy: -73.943 tors. eta vs tors. theta energy: -145.408 Dist. restrs. and SS energy: 16.338 (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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -1663.669945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.669945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.521932 (E_RNA) where: Base-Base interactions energy: -1181.931 where: short stacking energy: -468.161 Base-Backbone interact. energy: 2.175 local terms energy: -492.765807 where: bonds (distance) C4'-P energy: -92.806 bonds (distance) P-C4' energy: -93.949 flat angles C4'-P-C4' energy: -93.691 flat angles P-C4'-P energy: -63.588 tors. eta vs tors. theta energy: -148.733 Dist. restrs. and SS energy: 8.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -1596.324471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.324471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1616.498345 (E_RNA) where: Base-Base interactions energy: -1142.495 where: short stacking energy: -465.062 Base-Backbone interact. energy: 0.041 local terms energy: -474.044390 where: bonds (distance) C4'-P energy: -81.273 bonds (distance) P-C4' energy: -70.522 flat angles C4'-P-C4' energy: -107.038 flat angles P-C4'-P energy: -67.407 tors. eta vs tors. theta energy: -147.805 Dist. restrs. and SS energy: 20.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -2097.776353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.776353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.092281 (E_RNA) where: Base-Base interactions energy: -1496.905 where: short stacking energy: -615.898 Base-Backbone interact. energy: -2.863 local terms energy: -606.324175 where: bonds (distance) C4'-P energy: -98.987 bonds (distance) P-C4' energy: -109.121 flat angles C4'-P-C4' energy: -126.831 flat angles P-C4'-P energy: -84.237 tors. eta vs tors. theta energy: -187.149 Dist. restrs. and SS energy: 8.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -2054.010062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.010062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.301539 (E_RNA) where: Base-Base interactions energy: -1466.866 where: short stacking energy: -589.082 Base-Backbone interact. energy: -0.438 local terms energy: -590.997129 where: bonds (distance) C4'-P energy: -105.797 bonds (distance) P-C4' energy: -92.913 flat angles C4'-P-C4' energy: -123.288 flat angles P-C4'-P energy: -78.747 tors. eta vs tors. theta energy: -190.252 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1983.445985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.445985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.441304 (E_RNA) where: Base-Base interactions energy: -1402.652 where: short stacking energy: -584.844 Base-Backbone interact. energy: -1.575 local terms energy: -584.214592 where: bonds (distance) C4'-P energy: -99.272 bonds (distance) P-C4' energy: -101.549 flat angles C4'-P-C4' energy: -120.844 flat angles P-C4'-P energy: -77.993 tors. eta vs tors. theta energy: -184.557 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: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1912.782494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.782494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.156459 (E_RNA) where: Base-Base interactions energy: -1370.283 where: short stacking energy: -565.420 Base-Backbone interact. energy: -0.115 local terms energy: -547.758274 where: bonds (distance) C4'-P energy: -91.804 bonds (distance) P-C4' energy: -86.450 flat angles C4'-P-C4' energy: -126.749 flat angles P-C4'-P energy: -61.700 tors. eta vs tors. theta energy: -181.056 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -1897.059576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.059576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.806369 (E_RNA) where: Base-Base interactions energy: -1349.318 where: short stacking energy: -537.296 Base-Backbone interact. energy: -1.400 local terms energy: -552.088309 where: bonds (distance) C4'-P energy: -95.715 bonds (distance) P-C4' energy: -96.662 flat angles C4'-P-C4' energy: -106.359 flat angles P-C4'-P energy: -80.616 tors. eta vs tors. theta energy: -172.736 Dist. restrs. and SS energy: 5.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -1804.574028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.574028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.170367 (E_RNA) where: Base-Base interactions energy: -1276.723 where: short stacking energy: -512.814 Base-Backbone interact. energy: -3.278 local terms energy: -535.169262 where: bonds (distance) C4'-P energy: -97.376 bonds (distance) P-C4' energy: -85.791 flat angles C4'-P-C4' energy: -115.572 flat angles P-C4'-P energy: -71.595 tors. eta vs tors. theta energy: -164.836 Dist. restrs. and SS energy: 10.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -1731.940968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.940968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.603326 (E_RNA) where: Base-Base interactions energy: -1219.639 where: short stacking energy: -490.634 Base-Backbone interact. energy: 0.542 local terms energy: -522.506418 where: bonds (distance) C4'-P energy: -88.008 bonds (distance) P-C4' energy: -93.756 flat angles C4'-P-C4' energy: -113.315 flat angles P-C4'-P energy: -75.571 tors. eta vs tors. theta energy: -151.856 Dist. restrs. and SS energy: 9.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -1723.285434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.285434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.582592 (E_RNA) where: Base-Base interactions energy: -1236.019 where: short stacking energy: -489.897 Base-Backbone interact. energy: 0.081 local terms energy: -495.644161 where: bonds (distance) C4'-P energy: -78.735 bonds (distance) P-C4' energy: -81.086 flat angles C4'-P-C4' energy: -116.399 flat angles P-C4'-P energy: -66.907 tors. eta vs tors. theta energy: -152.518 Dist. restrs. and SS energy: 8.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -1648.994576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.994576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.561908 (E_RNA) where: Base-Base interactions energy: -1200.866 where: short stacking energy: -492.592 Base-Backbone interact. energy: 2.510 local terms energy: -463.205706 where: bonds (distance) C4'-P energy: -84.397 bonds (distance) P-C4' energy: -53.333 flat angles C4'-P-C4' energy: -105.328 flat angles P-C4'-P energy: -66.241 tors. eta vs tors. theta energy: -153.907 Dist. restrs. and SS energy: 12.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -1587.022150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.022150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.977177 (E_RNA) where: Base-Base interactions energy: -1147.279 where: short stacking energy: -440.612 Base-Backbone interact. energy: 2.086 local terms energy: -464.783577 where: bonds (distance) C4'-P energy: -92.152 bonds (distance) P-C4' energy: -72.581 flat angles C4'-P-C4' energy: -104.679 flat angles P-C4'-P energy: -60.700 tors. eta vs tors. theta energy: -134.671 Dist. restrs. and SS energy: 22.955 (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: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -2118.777493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.777493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.572150 (E_RNA) where: Base-Base interactions energy: -1502.002 where: short stacking energy: -629.284 Base-Backbone interact. energy: 1.701 local terms energy: -626.271539 where: bonds (distance) C4'-P energy: -111.703 bonds (distance) P-C4' energy: -104.885 flat angles C4'-P-C4' energy: -123.331 flat angles P-C4'-P energy: -89.262 tors. eta vs tors. theta energy: -197.090 Dist. restrs. and SS energy: 7.795 (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: 9 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -2060.956987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.956987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.266141 (E_RNA) where: Base-Base interactions energy: -1468.235 where: short stacking energy: -605.047 Base-Backbone interact. energy: 2.112 local terms energy: -599.143070 where: bonds (distance) C4'-P energy: -99.802 bonds (distance) P-C4' energy: -105.708 flat angles C4'-P-C4' energy: -123.742 flat angles P-C4'-P energy: -81.489 tors. eta vs tors. theta energy: -188.403 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1981.578677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.578677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.808629 (E_RNA) where: Base-Base interactions energy: -1412.589 where: short stacking energy: -580.913 Base-Backbone interact. energy: -0.380 local terms energy: -573.840446 where: bonds (distance) C4'-P energy: -91.238 bonds (distance) P-C4' energy: -97.689 flat angles C4'-P-C4' energy: -123.487 flat angles P-C4'-P energy: -81.084 tors. eta vs tors. theta energy: -180.342 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1944.515943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.515943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.810072 (E_RNA) where: Base-Base interactions energy: -1385.880 where: short stacking energy: -565.748 Base-Backbone interact. energy: -0.507 local terms energy: -562.422347 where: bonds (distance) C4'-P energy: -95.983 bonds (distance) P-C4' energy: -97.697 flat angles C4'-P-C4' energy: -112.917 flat angles P-C4'-P energy: -79.409 tors. eta vs tors. theta energy: -176.417 Dist. restrs. and SS energy: 4.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -1926.368773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.368773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.412938 (E_RNA) where: Base-Base interactions energy: -1393.434 where: short stacking energy: -579.568 Base-Backbone interact. energy: 2.059 local terms energy: -548.037918 where: bonds (distance) C4'-P energy: -81.744 bonds (distance) P-C4' energy: -91.875 flat angles C4'-P-C4' energy: -110.664 flat angles P-C4'-P energy: -78.175 tors. eta vs tors. theta energy: -185.580 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: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -1781.680691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.680691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.987910 (E_RNA) where: Base-Base interactions energy: -1281.450 where: short stacking energy: -509.878 Base-Backbone interact. energy: -0.055 local terms energy: -506.482937 where: bonds (distance) C4'-P energy: -85.922 bonds (distance) P-C4' energy: -79.290 flat angles C4'-P-C4' energy: -105.749 flat angles P-C4'-P energy: -75.528 tors. eta vs tors. theta energy: -159.994 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -1755.464146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.464146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.496065 (E_RNA) where: Base-Base interactions energy: -1279.635 where: short stacking energy: -499.610 Base-Backbone interact. energy: 0.494 local terms energy: -487.355125 where: bonds (distance) C4'-P energy: -74.796 bonds (distance) P-C4' energy: -84.399 flat angles C4'-P-C4' energy: -107.649 flat angles P-C4'-P energy: -64.164 tors. eta vs tors. theta energy: -156.347 Dist. restrs. and SS energy: 11.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -1703.864742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.864742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.873624 (E_RNA) where: Base-Base interactions energy: -1231.141 where: short stacking energy: -498.683 Base-Backbone interact. energy: -1.151 local terms energy: -481.581922 where: bonds (distance) C4'-P energy: -88.347 bonds (distance) P-C4' energy: -66.992 flat angles C4'-P-C4' energy: -103.465 flat angles P-C4'-P energy: -69.364 tors. eta vs tors. theta energy: -153.414 Dist. restrs. and SS energy: 10.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -1679.973569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.973569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.648352 (E_RNA) where: Base-Base interactions energy: -1219.901 where: short stacking energy: -475.646 Base-Backbone interact. energy: 0.463 local terms energy: -469.210359 where: bonds (distance) C4'-P energy: -77.150 bonds (distance) P-C4' energy: -75.747 flat angles C4'-P-C4' energy: -104.995 flat angles P-C4'-P energy: -72.738 tors. eta vs tors. theta energy: -138.580 Dist. restrs. and SS energy: 8.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -1587.337550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.337550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.626413 (E_RNA) where: Base-Base interactions energy: -1172.966 where: short stacking energy: -470.998 Base-Backbone interact. energy: 1.797 local terms energy: -431.457125 where: bonds (distance) C4'-P energy: -66.324 bonds (distance) P-C4' energy: -67.590 flat angles C4'-P-C4' energy: -88.958 flat angles P-C4'-P energy: -61.117 tors. eta vs tors. theta energy: -147.468 Dist. restrs. and SS energy: 15.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -2097.863158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.863158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.908788 (E_RNA) where: Base-Base interactions energy: -1504.587 where: short stacking energy: -623.444 Base-Backbone interact. energy: -0.238 local terms energy: -597.083652 where: bonds (distance) C4'-P energy: -87.599 bonds (distance) P-C4' energy: -101.471 flat angles C4'-P-C4' energy: -132.808 flat angles P-C4'-P energy: -80.311 tors. eta vs tors. theta energy: -194.895 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -2056.082971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.082971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.706650 (E_RNA) where: Base-Base interactions energy: -1465.218 where: short stacking energy: -604.725 Base-Backbone interact. energy: -1.165 local terms energy: -593.324342 where: bonds (distance) C4'-P energy: -105.745 bonds (distance) P-C4' energy: -96.789 flat angles C4'-P-C4' energy: -118.042 flat angles P-C4'-P energy: -80.987 tors. eta vs tors. theta energy: -191.760 Dist. restrs. and SS energy: 3.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1998.359241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.359241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.926619 (E_RNA) where: Base-Base interactions energy: -1428.335 where: short stacking energy: -598.440 Base-Backbone interact. energy: -0.640 local terms energy: -574.951161 where: bonds (distance) C4'-P energy: -99.559 bonds (distance) P-C4' energy: -91.645 flat angles C4'-P-C4' energy: -117.133 flat angles P-C4'-P energy: -79.453 tors. eta vs tors. theta energy: -187.162 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1915.323215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.323215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.974033 (E_RNA) where: Base-Base interactions energy: -1350.379 where: short stacking energy: -561.114 Base-Backbone interact. energy: -1.302 local terms energy: -569.293542 where: bonds (distance) C4'-P energy: -91.948 bonds (distance) P-C4' energy: -99.743 flat angles C4'-P-C4' energy: -119.207 flat angles P-C4'-P energy: -82.796 tors. eta vs tors. theta energy: -175.599 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -1933.731757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.731757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.416531 (E_RNA) where: Base-Base interactions energy: -1386.133 where: short stacking energy: -580.155 Base-Backbone interact. energy: -1.333 local terms energy: -557.950558 where: bonds (distance) C4'-P energy: -90.171 bonds (distance) P-C4' energy: -87.337 flat angles C4'-P-C4' energy: -116.343 flat angles P-C4'-P energy: -82.065 tors. eta vs tors. theta energy: -182.034 Dist. restrs. and SS energy: 11.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1872.526306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.526306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.528471 (E_RNA) where: Base-Base interactions energy: -1348.257 where: short stacking energy: -536.275 Base-Backbone interact. energy: 3.388 local terms energy: -533.659986 where: bonds (distance) C4'-P energy: -88.657 bonds (distance) P-C4' energy: -90.493 flat angles C4'-P-C4' energy: -117.759 flat angles P-C4'-P energy: -72.504 tors. eta vs tors. theta energy: -164.247 Dist. restrs. and SS energy: 6.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -1771.340790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.340790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.366908 (E_RNA) where: Base-Base interactions energy: -1254.053 where: short stacking energy: -492.065 Base-Backbone interact. energy: -0.676 local terms energy: -527.637829 where: bonds (distance) C4'-P energy: -93.496 bonds (distance) P-C4' energy: -106.266 flat angles C4'-P-C4' energy: -114.310 flat angles P-C4'-P energy: -62.540 tors. eta vs tors. theta energy: -151.027 Dist. restrs. and SS energy: 11.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -1670.912465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.912465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.787703 (E_RNA) where: Base-Base interactions energy: -1207.844 where: short stacking energy: -468.316 Base-Backbone interact. energy: -1.105 local terms energy: -471.838273 where: bonds (distance) C4'-P energy: -79.031 bonds (distance) P-C4' energy: -89.236 flat angles C4'-P-C4' energy: -100.977 flat angles P-C4'-P energy: -59.955 tors. eta vs tors. theta energy: -142.640 Dist. restrs. and SS energy: 9.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -1683.974357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.974357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.196948 (E_RNA) where: Base-Base interactions energy: -1194.108 where: short stacking energy: -480.186 Base-Backbone interact. energy: 0.036 local terms energy: -500.125148 where: bonds (distance) C4'-P energy: -90.419 bonds (distance) P-C4' energy: -93.162 flat angles C4'-P-C4' energy: -99.555 flat angles P-C4'-P energy: -66.748 tors. eta vs tors. theta energy: -150.242 Dist. restrs. and SS energy: 10.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -1585.503554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.503554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.770713 (E_RNA) where: Base-Base interactions energy: -1174.325 where: short stacking energy: -460.384 Base-Backbone interact. energy: -0.502 local terms energy: -429.943345 where: bonds (distance) C4'-P energy: -73.057 bonds (distance) P-C4' energy: -69.978 flat angles C4'-P-C4' energy: -92.695 flat angles P-C4'-P energy: -55.058 tors. eta vs tors. theta energy: -139.154 Dist. restrs. and SS energy: 19.267 (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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -2101.168471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.168471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.781661 (E_RNA) where: Base-Base interactions energy: -1477.154 where: short stacking energy: -609.114 Base-Backbone interact. energy: -1.756 local terms energy: -625.872100 where: bonds (distance) C4'-P energy: -102.995 bonds (distance) P-C4' energy: -109.588 flat angles C4'-P-C4' energy: -129.112 flat angles P-C4'-P energy: -88.738 tors. eta vs tors. theta energy: -195.439 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -2083.092006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.092006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.319956 (E_RNA) where: Base-Base interactions energy: -1491.752 where: short stacking energy: -618.927 Base-Backbone interact. energy: 0.147 local terms energy: -595.715635 where: bonds (distance) C4'-P energy: -109.929 bonds (distance) P-C4' energy: -102.354 flat angles C4'-P-C4' energy: -111.189 flat angles P-C4'-P energy: -83.639 tors. eta vs tors. theta energy: -188.604 Dist. restrs. and SS energy: 4.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -2003.857145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.857145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.101931 (E_RNA) where: Base-Base interactions energy: -1409.277 where: short stacking energy: -586.405 Base-Backbone interact. energy: -0.940 local terms energy: -597.885391 where: bonds (distance) C4'-P energy: -96.446 bonds (distance) P-C4' energy: -112.035 flat angles C4'-P-C4' energy: -121.417 flat angles P-C4'-P energy: -90.359 tors. eta vs tors. theta energy: -177.628 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: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1935.213606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.213606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.837247 (E_RNA) where: Base-Base interactions energy: -1374.145 where: short stacking energy: -534.984 Base-Backbone interact. energy: 0.330 local terms energy: -567.022522 where: bonds (distance) C4'-P energy: -85.049 bonds (distance) P-C4' energy: -108.645 flat angles C4'-P-C4' energy: -118.750 flat angles P-C4'-P energy: -82.214 tors. eta vs tors. theta energy: -172.364 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1903.028031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.028031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.245449 (E_RNA) where: Base-Base interactions energy: -1368.275 where: short stacking energy: -560.553 Base-Backbone interact. energy: -0.918 local terms energy: -543.052131 where: bonds (distance) C4'-P energy: -95.581 bonds (distance) P-C4' energy: -81.837 flat angles C4'-P-C4' energy: -105.150 flat angles P-C4'-P energy: -80.769 tors. eta vs tors. theta energy: -179.715 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1816.985344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.985344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.587107 (E_RNA) where: Base-Base interactions energy: -1294.265 where: short stacking energy: -520.489 Base-Backbone interact. energy: -0.843 local terms energy: -531.479291 where: bonds (distance) C4'-P energy: -89.311 bonds (distance) P-C4' energy: -95.447 flat angles C4'-P-C4' energy: -111.077 flat angles P-C4'-P energy: -70.457 tors. eta vs tors. theta energy: -165.186 Dist. restrs. and SS energy: 9.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -1711.602708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.602708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.046929 (E_RNA) where: Base-Base interactions energy: -1217.892 where: short stacking energy: -493.807 Base-Backbone interact. energy: -0.721 local terms energy: -504.434311 where: bonds (distance) C4'-P energy: -91.610 bonds (distance) P-C4' energy: -83.158 flat angles C4'-P-C4' energy: -102.386 flat angles P-C4'-P energy: -70.686 tors. eta vs tors. theta energy: -156.595 Dist. restrs. and SS energy: 11.444 (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: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -1674.257006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.257006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.697966 (E_RNA) where: Base-Base interactions energy: -1212.454 where: short stacking energy: -512.483 Base-Backbone interact. energy: -1.677 local terms energy: -472.566638 where: bonds (distance) C4'-P energy: -71.942 bonds (distance) P-C4' energy: -71.171 flat angles C4'-P-C4' energy: -103.350 flat angles P-C4'-P energy: -73.182 tors. eta vs tors. theta energy: -152.922 Dist. restrs. and SS energy: 12.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -1652.388401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.388401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.152919 (E_RNA) where: Base-Base interactions energy: -1172.432 where: short stacking energy: -449.606 Base-Backbone interact. energy: -2.031 local terms energy: -488.689729 where: bonds (distance) C4'-P energy: -85.440 bonds (distance) P-C4' energy: -92.718 flat angles C4'-P-C4' energy: -101.357 flat angles P-C4'-P energy: -68.073 tors. eta vs tors. theta energy: -141.101 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -1588.363296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.363296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.190412 (E_RNA) where: Base-Base interactions energy: -1160.272 where: short stacking energy: -474.666 Base-Backbone interact. energy: -1.236 local terms energy: -441.683243 where: bonds (distance) C4'-P energy: -74.871 bonds (distance) P-C4' energy: -75.687 flat angles C4'-P-C4' energy: -86.210 flat angles P-C4'-P energy: -63.889 tors. eta vs tors. theta energy: -141.026 Dist. restrs. and SS energy: 14.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -2091.731517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.731517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.595562 (E_RNA) where: Base-Base interactions energy: -1468.347 where: short stacking energy: -618.039 Base-Backbone interact. energy: -3.719 local terms energy: -625.529794 where: bonds (distance) C4'-P energy: -100.984 bonds (distance) P-C4' energy: -109.220 flat angles C4'-P-C4' energy: -128.423 flat angles P-C4'-P energy: -96.131 tors. eta vs tors. theta energy: -190.771 Dist. restrs. and SS energy: 5.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -2083.282830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.282830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.700988 (E_RNA) where: Base-Base interactions energy: -1475.591 where: short stacking energy: -609.705 Base-Backbone interact. energy: -1.521 local terms energy: -609.588099 where: bonds (distance) C4'-P energy: -98.907 bonds (distance) P-C4' energy: -103.636 flat angles C4'-P-C4' energy: -121.988 flat angles P-C4'-P energy: -92.953 tors. eta vs tors. theta energy: -192.105 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: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1992.431108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.431108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.593723 (E_RNA) where: Base-Base interactions energy: -1436.196 where: short stacking energy: -596.748 Base-Backbone interact. energy: -0.050 local terms energy: -564.347624 where: bonds (distance) C4'-P energy: -92.264 bonds (distance) P-C4' energy: -91.487 flat angles C4'-P-C4' energy: -124.828 flat angles P-C4'-P energy: -79.771 tors. eta vs tors. theta energy: -175.999 Dist. restrs. and SS energy: 8.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1962.664408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.664408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.691890 (E_RNA) where: Base-Base interactions energy: -1384.174 where: short stacking energy: -565.823 Base-Backbone interact. energy: 0.281 local terms energy: -583.798916 where: bonds (distance) C4'-P energy: -94.306 bonds (distance) P-C4' energy: -90.447 flat angles C4'-P-C4' energy: -117.201 flat angles P-C4'-P energy: -92.601 tors. eta vs tors. theta energy: -189.244 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1893.552694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.552694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.193689 (E_RNA) where: Base-Base interactions energy: -1364.124 where: short stacking energy: -574.887 Base-Backbone interact. energy: 0.913 local terms energy: -539.982224 where: bonds (distance) C4'-P energy: -84.811 bonds (distance) P-C4' energy: -82.613 flat angles C4'-P-C4' energy: -112.121 flat angles P-C4'-P energy: -79.610 tors. eta vs tors. theta energy: -180.827 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -1846.551256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.551256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.852316 (E_RNA) where: Base-Base interactions energy: -1313.592 where: short stacking energy: -525.427 Base-Backbone interact. energy: -1.838 local terms energy: -541.422753 where: bonds (distance) C4'-P energy: -86.746 bonds (distance) P-C4' energy: -95.030 flat angles C4'-P-C4' energy: -121.044 flat angles P-C4'-P energy: -79.409 tors. eta vs tors. theta energy: -159.194 Dist. restrs. and SS energy: 10.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -1777.159601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.159601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.826834 (E_RNA) where: Base-Base interactions energy: -1270.172 where: short stacking energy: -514.230 Base-Backbone interact. energy: -0.668 local terms energy: -513.986381 where: bonds (distance) C4'-P energy: -97.691 bonds (distance) P-C4' energy: -95.469 flat angles C4'-P-C4' energy: -97.235 flat angles P-C4'-P energy: -76.752 tors. eta vs tors. theta energy: -146.839 Dist. restrs. and SS energy: 7.667 (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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -1734.877825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.877825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.966562 (E_RNA) where: Base-Base interactions energy: -1286.630 where: short stacking energy: -500.941 Base-Backbone interact. energy: 0.472 local terms energy: -456.809099 where: bonds (distance) C4'-P energy: -66.427 bonds (distance) P-C4' energy: -71.279 flat angles C4'-P-C4' energy: -106.281 flat angles P-C4'-P energy: -64.144 tors. eta vs tors. theta energy: -148.678 Dist. restrs. and SS energy: 8.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -1641.811763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.811763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.311357 (E_RNA) where: Base-Base interactions energy: -1215.451 where: short stacking energy: -501.419 Base-Backbone interact. energy: -0.571 local terms energy: -439.289520 where: bonds (distance) C4'-P energy: -66.317 bonds (distance) P-C4' energy: -72.204 flat angles C4'-P-C4' energy: -100.581 flat angles P-C4'-P energy: -53.943 tors. eta vs tors. theta energy: -146.245 Dist. restrs. and SS energy: 13.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -1623.487512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.487512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.446112 (E_RNA) where: Base-Base interactions energy: -1157.123 where: short stacking energy: -456.247 Base-Backbone interact. energy: -2.350 local terms energy: -478.973631 where: bonds (distance) C4'-P energy: -89.626 bonds (distance) P-C4' energy: -82.686 flat angles C4'-P-C4' energy: -94.353 flat angles P-C4'-P energy: -62.611 tors. eta vs tors. theta energy: -149.697 Dist. restrs. and SS energy: 14.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -2098.184596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.184596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.510662 (E_RNA) where: Base-Base interactions energy: -1511.447 where: short stacking energy: -611.507 Base-Backbone interact. energy: -1.018 local terms energy: -589.045597 where: bonds (distance) C4'-P energy: -104.347 bonds (distance) P-C4' energy: -94.033 flat angles C4'-P-C4' energy: -123.346 flat angles P-C4'-P energy: -80.398 tors. eta vs tors. theta energy: -186.922 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -2071.061561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.061561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.836404 (E_RNA) where: Base-Base interactions energy: -1476.612 where: short stacking energy: -608.470 Base-Backbone interact. energy: -0.165 local terms energy: -599.059439 where: bonds (distance) C4'-P energy: -108.602 bonds (distance) P-C4' energy: -89.584 flat angles C4'-P-C4' energy: -126.171 flat angles P-C4'-P energy: -84.925 tors. eta vs tors. theta energy: -189.777 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1992.406362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.406362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.061488 (E_RNA) where: Base-Base interactions energy: -1413.477 where: short stacking energy: -595.321 Base-Backbone interact. energy: 0.513 local terms energy: -584.097807 where: bonds (distance) C4'-P energy: -98.479 bonds (distance) P-C4' energy: -105.047 flat angles C4'-P-C4' energy: -117.985 flat angles P-C4'-P energy: -83.426 tors. eta vs tors. theta energy: -179.161 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1950.130134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.130134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.739263 (E_RNA) where: Base-Base interactions energy: -1387.284 where: short stacking energy: -590.692 Base-Backbone interact. energy: -1.989 local terms energy: -571.466407 where: bonds (distance) C4'-P energy: -100.452 bonds (distance) P-C4' energy: -86.403 flat angles C4'-P-C4' energy: -117.768 flat angles P-C4'-P energy: -86.326 tors. eta vs tors. theta energy: -180.518 Dist. restrs. and SS energy: 10.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1943.586398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.586398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.185994 (E_RNA) where: Base-Base interactions energy: -1375.318 where: short stacking energy: -558.130 Base-Backbone interact. energy: 0.646 local terms energy: -573.513822 where: bonds (distance) C4'-P energy: -92.111 bonds (distance) P-C4' energy: -104.850 flat angles C4'-P-C4' energy: -114.463 flat angles P-C4'-P energy: -87.952 tors. eta vs tors. theta energy: -174.137 Dist. restrs. and SS energy: 4.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1859.474733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.474733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.904163 (E_RNA) where: Base-Base interactions energy: -1328.615 where: short stacking energy: -537.173 Base-Backbone interact. energy: -1.101 local terms energy: -539.188183 where: bonds (distance) C4'-P energy: -97.317 bonds (distance) P-C4' energy: -87.665 flat angles C4'-P-C4' energy: -119.244 flat angles P-C4'-P energy: -70.334 tors. eta vs tors. theta energy: -164.628 Dist. restrs. and SS energy: 9.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -1785.841087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.841087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.004900 (E_RNA) where: Base-Base interactions energy: -1259.641 where: short stacking energy: -503.076 Base-Backbone interact. energy: 1.875 local terms energy: -537.238735 where: bonds (distance) C4'-P energy: -101.276 bonds (distance) P-C4' energy: -94.508 flat angles C4'-P-C4' energy: -116.364 flat angles P-C4'-P energy: -65.616 tors. eta vs tors. theta energy: -159.475 Dist. restrs. and SS energy: 9.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -1739.630735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.630735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.288127 (E_RNA) where: Base-Base interactions energy: -1259.534 where: short stacking energy: -503.341 Base-Backbone interact. energy: 0.608 local terms energy: -495.362643 where: bonds (distance) C4'-P energy: -81.320 bonds (distance) P-C4' energy: -75.503 flat angles C4'-P-C4' energy: -112.749 flat angles P-C4'-P energy: -70.792 tors. eta vs tors. theta energy: -154.999 Dist. restrs. and SS energy: 14.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -1662.642466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.642466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.733337 (E_RNA) where: Base-Base interactions energy: -1208.680 where: short stacking energy: -493.717 Base-Backbone interact. energy: -0.713 local terms energy: -468.340357 where: bonds (distance) C4'-P energy: -68.749 bonds (distance) P-C4' energy: -82.737 flat angles C4'-P-C4' energy: -109.196 flat angles P-C4'-P energy: -60.080 tors. eta vs tors. theta energy: -147.579 Dist. restrs. and SS energy: 15.091 (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: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -1608.776423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.776423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.472438 (E_RNA) where: Base-Base interactions energy: -1149.647 where: short stacking energy: -462.679 Base-Backbone interact. energy: 0.886 local terms energy: -469.711568 where: bonds (distance) C4'-P energy: -77.554 bonds (distance) P-C4' energy: -74.886 flat angles C4'-P-C4' energy: -100.920 flat angles P-C4'-P energy: -59.309 tors. eta vs tors. theta energy: -157.043 Dist. restrs. and SS energy: 9.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -2102.675933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.675933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.733814 (E_RNA) where: Base-Base interactions energy: -1507.756 where: short stacking energy: -620.506 Base-Backbone interact. energy: -2.378 local terms energy: -595.600433 where: bonds (distance) C4'-P energy: -106.295 bonds (distance) P-C4' energy: -114.691 flat angles C4'-P-C4' energy: -119.684 flat angles P-C4'-P energy: -69.887 tors. eta vs tors. theta energy: -185.043 Dist. restrs. and SS energy: 3.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -2068.615559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.615559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.926403 (E_RNA) where: Base-Base interactions energy: -1469.390 where: short stacking energy: -608.924 Base-Backbone interact. energy: 0.339 local terms energy: -603.875494 where: bonds (distance) C4'-P energy: -106.971 bonds (distance) P-C4' energy: -99.337 flat angles C4'-P-C4' energy: -124.927 flat angles P-C4'-P energy: -80.453 tors. eta vs tors. theta energy: -192.188 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1997.981177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.981177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.040590 (E_RNA) where: Base-Base interactions energy: -1428.903 where: short stacking energy: -591.787 Base-Backbone interact. energy: -1.504 local terms energy: -572.633121 where: bonds (distance) C4'-P energy: -93.098 bonds (distance) P-C4' energy: -101.833 flat angles C4'-P-C4' energy: -118.216 flat angles P-C4'-P energy: -81.536 tors. eta vs tors. theta energy: -177.951 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1945.170496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.170496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.224161 (E_RNA) where: Base-Base interactions energy: -1393.465 where: short stacking energy: -564.259 Base-Backbone interact. energy: 1.322 local terms energy: -560.081517 where: bonds (distance) C4'-P energy: -89.063 bonds (distance) P-C4' energy: -98.727 flat angles C4'-P-C4' energy: -115.955 flat angles P-C4'-P energy: -84.930 tors. eta vs tors. theta energy: -171.407 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -1901.107476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.107476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.389834 (E_RNA) where: Base-Base interactions energy: -1345.355 where: short stacking energy: -559.573 Base-Backbone interact. energy: -0.668 local terms energy: -561.367103 where: bonds (distance) C4'-P energy: -89.558 bonds (distance) P-C4' energy: -98.445 flat angles C4'-P-C4' energy: -114.080 flat angles P-C4'-P energy: -84.826 tors. eta vs tors. theta energy: -174.458 Dist. restrs. and SS energy: 6.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -1883.483306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.483306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.282765 (E_RNA) where: Base-Base interactions energy: -1350.875 where: short stacking energy: -539.955 Base-Backbone interact. energy: -0.324 local terms energy: -538.083612 where: bonds (distance) C4'-P energy: -82.702 bonds (distance) P-C4' energy: -86.042 flat angles C4'-P-C4' energy: -123.289 flat angles P-C4'-P energy: -70.802 tors. eta vs tors. theta energy: -175.249 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: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -1735.785323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.785323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.411324 (E_RNA) where: Base-Base interactions energy: -1247.906 where: short stacking energy: -508.952 Base-Backbone interact. energy: -0.680 local terms energy: -503.824595 where: bonds (distance) C4'-P energy: -92.312 bonds (distance) P-C4' energy: -79.483 flat angles C4'-P-C4' energy: -102.180 flat angles P-C4'-P energy: -78.763 tors. eta vs tors. theta energy: -151.086 Dist. restrs. and SS energy: 16.626 (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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -1740.661311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.661311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.054431 (E_RNA) where: Base-Base interactions energy: -1228.656 where: short stacking energy: -494.703 Base-Backbone interact. energy: -2.770 local terms energy: -520.628209 where: bonds (distance) C4'-P energy: -97.609 bonds (distance) P-C4' energy: -69.973 flat angles C4'-P-C4' energy: -123.171 flat angles P-C4'-P energy: -70.520 tors. eta vs tors. theta energy: -159.356 Dist. restrs. and SS energy: 11.393 (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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -1651.120071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.120071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.747955 (E_RNA) where: Base-Base interactions energy: -1173.134 where: short stacking energy: -466.046 Base-Backbone interact. energy: -2.337 local terms energy: -488.276261 where: bonds (distance) C4'-P energy: -82.085 bonds (distance) P-C4' energy: -91.988 flat angles C4'-P-C4' energy: -97.078 flat angles P-C4'-P energy: -68.432 tors. eta vs tors. theta energy: -148.693 Dist. restrs. and SS energy: 12.628 (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: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -1567.098417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.098417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.198826 (E_RNA) where: Base-Base interactions energy: -1160.834 where: short stacking energy: -448.608 Base-Backbone interact. energy: 0.715 local terms energy: -428.080370 where: bonds (distance) C4'-P energy: -62.840 bonds (distance) P-C4' energy: -74.470 flat angles C4'-P-C4' energy: -100.614 flat angles P-C4'-P energy: -57.220 tors. eta vs tors. theta energy: -132.937 Dist. restrs. and SS energy: 21.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -2105.578836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.578836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.782915 (E_RNA) where: Base-Base interactions energy: -1497.345 where: short stacking energy: -609.772 Base-Backbone interact. energy: -0.848 local terms energy: -610.590391 where: bonds (distance) C4'-P energy: -117.447 bonds (distance) P-C4' energy: -93.583 flat angles C4'-P-C4' energy: -124.929 flat angles P-C4'-P energy: -80.710 tors. eta vs tors. theta energy: -193.921 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: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -2011.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.532162 (E_RNA) where: Base-Base interactions energy: -1415.801 where: short stacking energy: -572.809 Base-Backbone interact. energy: -1.701 local terms energy: -598.030629 where: bonds (distance) C4'-P energy: -104.147 bonds (distance) P-C4' energy: -111.307 flat angles C4'-P-C4' energy: -115.337 flat angles P-C4'-P energy: -91.885 tors. eta vs tors. theta energy: -175.354 Dist. restrs. and SS energy: 4.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -2008.855240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.855240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.837253 (E_RNA) where: Base-Base interactions energy: -1444.634 where: short stacking energy: -574.914 Base-Backbone interact. energy: -0.833 local terms energy: -568.369927 where: bonds (distance) C4'-P energy: -83.743 bonds (distance) P-C4' energy: -104.252 flat angles C4'-P-C4' energy: -123.190 flat angles P-C4'-P energy: -73.928 tors. eta vs tors. theta energy: -183.257 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1948.589543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.589543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.775956 (E_RNA) where: Base-Base interactions energy: -1383.271 where: short stacking energy: -560.126 Base-Backbone interact. energy: -2.810 local terms energy: -569.694357 where: bonds (distance) C4'-P energy: -103.246 bonds (distance) P-C4' energy: -93.987 flat angles C4'-P-C4' energy: -109.756 flat angles P-C4'-P energy: -81.323 tors. eta vs tors. theta energy: -181.382 Dist. restrs. and SS energy: 7.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -1876.749358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.749358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.419950 (E_RNA) where: Base-Base interactions energy: -1332.901 where: short stacking energy: -538.384 Base-Backbone interact. energy: -1.784 local terms energy: -547.735428 where: bonds (distance) C4'-P energy: -103.288 bonds (distance) P-C4' energy: -91.728 flat angles C4'-P-C4' energy: -117.099 flat angles P-C4'-P energy: -64.316 tors. eta vs tors. theta energy: -171.305 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -1865.707579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.707579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.101548 (E_RNA) where: Base-Base interactions energy: -1333.019 where: short stacking energy: -548.989 Base-Backbone interact. energy: -1.348 local terms energy: -538.734186 where: bonds (distance) C4'-P energy: -87.180 bonds (distance) P-C4' energy: -106.674 flat angles C4'-P-C4' energy: -103.884 flat angles P-C4'-P energy: -64.309 tors. eta vs tors. theta energy: -176.687 Dist. restrs. and SS energy: 7.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -1797.457321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.457321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.516556 (E_RNA) where: Base-Base interactions energy: -1298.559 where: short stacking energy: -532.525 Base-Backbone interact. energy: -1.708 local terms energy: -511.249543 where: bonds (distance) C4'-P energy: -82.126 bonds (distance) P-C4' energy: -82.219 flat angles C4'-P-C4' energy: -111.036 flat angles P-C4'-P energy: -72.117 tors. eta vs tors. theta energy: -163.752 Dist. restrs. and SS energy: 14.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -1731.356466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.356466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.539373 (E_RNA) where: Base-Base interactions energy: -1267.598 where: short stacking energy: -496.998 Base-Backbone interact. energy: 3.466 local terms energy: -474.406494 where: bonds (distance) C4'-P energy: -87.806 bonds (distance) P-C4' energy: -78.816 flat angles C4'-P-C4' energy: -92.419 flat angles P-C4'-P energy: -56.465 tors. eta vs tors. theta energy: -158.902 Dist. restrs. and SS energy: 7.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -1635.695003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.695003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.598172 (E_RNA) where: Base-Base interactions energy: -1184.496 where: short stacking energy: -444.900 Base-Backbone interact. energy: -0.921 local terms energy: -459.180862 where: bonds (distance) C4'-P energy: -99.492 bonds (distance) P-C4' energy: -76.582 flat angles C4'-P-C4' energy: -91.756 flat angles P-C4'-P energy: -55.670 tors. eta vs tors. theta energy: -135.681 Dist. restrs. and SS energy: 8.903 (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: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -1590.243187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.243187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.221083 (E_RNA) where: Base-Base interactions energy: -1172.161 where: short stacking energy: -465.000 Base-Backbone interact. energy: 0.145 local terms energy: -425.205527 where: bonds (distance) C4'-P energy: -55.576 bonds (distance) P-C4' energy: -78.031 flat angles C4'-P-C4' energy: -96.276 flat angles P-C4'-P energy: -52.350 tors. eta vs tors. theta energy: -142.973 Dist. restrs. and SS energy: 6.978 (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: 8 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -2119.200467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.200467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.528534 (E_RNA) where: Base-Base interactions energy: -1494.460 where: short stacking energy: -605.657 Base-Backbone interact. energy: -1.582 local terms energy: -626.486528 where: bonds (distance) C4'-P energy: -111.397 bonds (distance) P-C4' energy: -103.523 flat angles C4'-P-C4' energy: -126.315 flat angles P-C4'-P energy: -92.778 tors. eta vs tors. theta energy: -192.474 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: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -2025.695142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.695142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.918417 (E_RNA) where: Base-Base interactions energy: -1440.388 where: short stacking energy: -596.054 Base-Backbone interact. energy: -1.609 local terms energy: -587.921321 where: bonds (distance) C4'-P energy: -92.463 bonds (distance) P-C4' energy: -103.359 flat angles C4'-P-C4' energy: -125.084 flat angles P-C4'-P energy: -83.080 tors. eta vs tors. theta energy: -183.935 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -2008.280108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.280108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.873745 (E_RNA) where: Base-Base interactions energy: -1441.884 where: short stacking energy: -597.342 Base-Backbone interact. energy: -2.207 local terms energy: -568.782338 where: bonds (distance) C4'-P energy: -107.175 bonds (distance) P-C4' energy: -102.141 flat angles C4'-P-C4' energy: -116.775 flat angles P-C4'-P energy: -66.992 tors. eta vs tors. theta energy: -175.699 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1942.506131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.506131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.000791 (E_RNA) where: Base-Base interactions energy: -1380.727 where: short stacking energy: -573.793 Base-Backbone interact. energy: -0.923 local terms energy: -568.351280 where: bonds (distance) C4'-P energy: -87.262 bonds (distance) P-C4' energy: -96.884 flat angles C4'-P-C4' energy: -119.005 flat angles P-C4'-P energy: -88.436 tors. eta vs tors. theta energy: -176.764 Dist. restrs. and SS energy: 7.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1916.725448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.725448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.635026 (E_RNA) where: Base-Base interactions energy: -1369.624 where: short stacking energy: -558.260 Base-Backbone interact. energy: -0.964 local terms energy: -551.047123 where: bonds (distance) C4'-P energy: -104.228 bonds (distance) P-C4' energy: -93.163 flat angles C4'-P-C4' energy: -108.604 flat angles P-C4'-P energy: -66.986 tors. eta vs tors. theta energy: -178.066 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: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -1826.274661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.274661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.832157 (E_RNA) where: Base-Base interactions energy: -1314.339 where: short stacking energy: -517.967 Base-Backbone interact. energy: -0.919 local terms energy: -516.574244 where: bonds (distance) C4'-P energy: -85.087 bonds (distance) P-C4' energy: -100.614 flat angles C4'-P-C4' energy: -86.221 flat angles P-C4'-P energy: -82.408 tors. eta vs tors. theta energy: -162.245 Dist. restrs. and SS energy: 5.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -1790.105508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.105508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.088479 (E_RNA) where: Base-Base interactions energy: -1323.185 where: short stacking energy: -539.717 Base-Backbone interact. energy: 1.820 local terms energy: -480.723403 where: bonds (distance) C4'-P energy: -69.363 bonds (distance) P-C4' energy: -75.662 flat angles C4'-P-C4' energy: -111.617 flat angles P-C4'-P energy: -64.829 tors. eta vs tors. theta energy: -159.252 Dist. restrs. and SS energy: 11.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -1650.259700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.259700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.417161 (E_RNA) where: Base-Base interactions energy: -1161.786 where: short stacking energy: -463.925 Base-Backbone interact. energy: 0.058 local terms energy: -498.689980 where: bonds (distance) C4'-P energy: -89.270 bonds (distance) P-C4' energy: -77.895 flat angles C4'-P-C4' energy: -112.037 flat angles P-C4'-P energy: -69.147 tors. eta vs tors. theta energy: -150.340 Dist. restrs. and SS energy: 10.157 (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: 6 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -1645.308482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.308482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.338621 (E_RNA) where: Base-Base interactions energy: -1192.080 where: short stacking energy: -469.546 Base-Backbone interact. energy: -0.739 local terms energy: -461.519174 where: bonds (distance) C4'-P energy: -80.134 bonds (distance) P-C4' energy: -75.183 flat angles C4'-P-C4' energy: -89.563 flat angles P-C4'-P energy: -59.152 tors. eta vs tors. theta energy: -157.486 Dist. restrs. and SS energy: 9.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -1632.097782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.097782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.900963 (E_RNA) where: Base-Base interactions energy: -1176.037 where: short stacking energy: -450.739 Base-Backbone interact. energy: -0.896 local terms energy: -465.967151 where: bonds (distance) C4'-P energy: -82.840 bonds (distance) P-C4' energy: -78.320 flat angles C4'-P-C4' energy: -105.912 flat angles P-C4'-P energy: -63.656 tors. eta vs tors. theta energy: -135.239 Dist. restrs. and SS energy: 10.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -2102.009066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.009066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.658803 (E_RNA) where: Base-Base interactions energy: -1488.579 where: short stacking energy: -597.053 Base-Backbone interact. energy: -1.728 local terms energy: -615.351725 where: bonds (distance) C4'-P energy: -104.253 bonds (distance) P-C4' energy: -119.694 flat angles C4'-P-C4' energy: -122.691 flat angles P-C4'-P energy: -77.922 tors. eta vs tors. theta energy: -190.792 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -2051.574952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.574952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.990505 (E_RNA) where: Base-Base interactions energy: -1452.303 where: short stacking energy: -604.845 Base-Backbone interact. energy: 1.509 local terms energy: -605.196971 where: bonds (distance) C4'-P energy: -105.258 bonds (distance) P-C4' energy: -102.097 flat angles C4'-P-C4' energy: -120.457 flat angles P-C4'-P energy: -86.040 tors. eta vs tors. theta energy: -191.346 Dist. restrs. and SS energy: 4.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -2012.182934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.182934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.277644 (E_RNA) where: Base-Base interactions energy: -1406.502 where: short stacking energy: -575.770 Base-Backbone interact. energy: -4.344 local terms energy: -605.432194 where: bonds (distance) C4'-P energy: -95.146 bonds (distance) P-C4' energy: -117.087 flat angles C4'-P-C4' energy: -115.944 flat angles P-C4'-P energy: -88.679 tors. eta vs tors. theta energy: -188.577 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: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1942.151303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.151303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.921338 (E_RNA) where: Base-Base interactions energy: -1372.612 where: short stacking energy: -565.375 Base-Backbone interact. energy: -1.007 local terms energy: -577.301387 where: bonds (distance) C4'-P energy: -96.357 bonds (distance) P-C4' energy: -96.003 flat angles C4'-P-C4' energy: -115.593 flat angles P-C4'-P energy: -88.337 tors. eta vs tors. theta energy: -181.012 Dist. restrs. and SS energy: 8.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1890.921722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.921722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.238239 (E_RNA) where: Base-Base interactions energy: -1329.519 where: short stacking energy: -538.944 Base-Backbone interact. energy: -0.978 local terms energy: -565.741083 where: bonds (distance) C4'-P energy: -107.201 bonds (distance) P-C4' energy: -95.057 flat angles C4'-P-C4' energy: -112.909 flat angles P-C4'-P energy: -83.755 tors. eta vs tors. theta energy: -166.818 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -1818.583341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.583341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.326886 (E_RNA) where: Base-Base interactions energy: -1312.609 where: short stacking energy: -512.084 Base-Backbone interact. energy: 1.381 local terms energy: -516.098934 where: bonds (distance) C4'-P energy: -92.281 bonds (distance) P-C4' energy: -94.650 flat angles C4'-P-C4' energy: -104.676 flat angles P-C4'-P energy: -59.525 tors. eta vs tors. theta energy: -164.966 Dist. restrs. and SS energy: 8.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -1828.993551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.993551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.134358 (E_RNA) where: Base-Base interactions energy: -1295.756 where: short stacking energy: -534.876 Base-Backbone interact. energy: -1.791 local terms energy: -536.586673 where: bonds (distance) C4'-P energy: -83.288 bonds (distance) P-C4' energy: -89.393 flat angles C4'-P-C4' energy: -112.767 flat angles P-C4'-P energy: -84.450 tors. eta vs tors. theta energy: -166.689 Dist. restrs. and SS energy: 5.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -1704.769740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.769740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.065052 (E_RNA) where: Base-Base interactions energy: -1209.538 where: short stacking energy: -479.786 Base-Backbone interact. energy: -0.521 local terms energy: -506.006941 where: bonds (distance) C4'-P energy: -80.638 bonds (distance) P-C4' energy: -83.826 flat angles C4'-P-C4' energy: -106.774 flat angles P-C4'-P energy: -74.394 tors. eta vs tors. theta energy: -160.375 Dist. restrs. and SS energy: 11.295 (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: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -1586.381861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.381861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.554215 (E_RNA) where: Base-Base interactions energy: -1149.490 where: short stacking energy: -449.346 Base-Backbone interact. energy: -0.519 local terms energy: -444.545605 where: bonds (distance) C4'-P energy: -84.742 bonds (distance) P-C4' energy: -79.677 flat angles C4'-P-C4' energy: -87.250 flat angles P-C4'-P energy: -54.934 tors. eta vs tors. theta energy: -137.943 Dist. restrs. and SS energy: 8.172 (S_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: 63 Temperature: 1.350000 Total energy: -1623.772428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.772428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.469751 (E_RNA) where: Base-Base interactions energy: -1176.705 where: short stacking energy: -469.743 Base-Backbone interact. energy: 0.714 local terms energy: -460.478207 where: bonds (distance) C4'-P energy: -101.749 bonds (distance) P-C4' energy: -63.020 flat angles C4'-P-C4' energy: -99.401 flat angles P-C4'-P energy: -56.470 tors. eta vs tors. theta energy: -139.838 Dist. restrs. and SS energy: 12.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -2122.826013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.826013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.535403 (E_RNA) where: Base-Base interactions energy: -1517.059 where: short stacking energy: -623.919 Base-Backbone interact. energy: -0.079 local terms energy: -610.396811 where: bonds (distance) C4'-P energy: -110.544 bonds (distance) P-C4' energy: -104.208 flat angles C4'-P-C4' energy: -119.230 flat angles P-C4'-P energy: -79.919 tors. eta vs tors. theta energy: -196.496 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -2068.452143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.452143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.492232 (E_RNA) where: Base-Base interactions energy: -1474.785 where: short stacking energy: -594.412 Base-Backbone interact. energy: -0.381 local terms energy: -597.327072 where: bonds (distance) C4'-P energy: -105.240 bonds (distance) P-C4' energy: -88.622 flat angles C4'-P-C4' energy: -137.444 flat angles P-C4'-P energy: -75.660 tors. eta vs tors. theta energy: -190.362 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: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -2006.353507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.353507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.078763 (E_RNA) where: Base-Base interactions energy: -1414.339 where: short stacking energy: -563.124 Base-Backbone interact. energy: -0.901 local terms energy: -598.838683 where: bonds (distance) C4'-P energy: -104.169 bonds (distance) P-C4' energy: -101.987 flat angles C4'-P-C4' energy: -120.315 flat angles P-C4'-P energy: -86.237 tors. eta vs tors. theta energy: -186.130 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1945.097901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.097901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.284403 (E_RNA) where: Base-Base interactions energy: -1385.706 where: short stacking energy: -561.619 Base-Backbone interact. energy: -0.323 local terms energy: -565.255544 where: bonds (distance) C4'-P energy: -92.461 bonds (distance) P-C4' energy: -102.080 flat angles C4'-P-C4' energy: -111.667 flat angles P-C4'-P energy: -85.803 tors. eta vs tors. theta energy: -173.244 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1852.580462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.580462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.495339 (E_RNA) where: Base-Base interactions energy: -1328.351 where: short stacking energy: -531.541 Base-Backbone interact. energy: 1.737 local terms energy: -531.881088 where: bonds (distance) C4'-P energy: -90.485 bonds (distance) P-C4' energy: -91.428 flat angles C4'-P-C4' energy: -108.940 flat angles P-C4'-P energy: -80.923 tors. eta vs tors. theta energy: -160.105 Dist. restrs. and SS energy: 5.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -1837.044899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.044899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.808781 (E_RNA) where: Base-Base interactions energy: -1330.068 where: short stacking energy: -530.551 Base-Backbone interact. energy: -0.733 local terms energy: -516.007896 where: bonds (distance) C4'-P energy: -78.894 bonds (distance) P-C4' energy: -106.400 flat angles C4'-P-C4' energy: -102.621 flat angles P-C4'-P energy: -65.766 tors. eta vs tors. theta energy: -162.327 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -1801.089255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.089255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.258558 (E_RNA) where: Base-Base interactions energy: -1289.257 where: short stacking energy: -531.998 Base-Backbone interact. energy: 0.117 local terms energy: -519.118607 where: bonds (distance) C4'-P energy: -77.710 bonds (distance) P-C4' energy: -72.759 flat angles C4'-P-C4' energy: -115.286 flat angles P-C4'-P energy: -78.551 tors. eta vs tors. theta energy: -174.812 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -1688.968926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.968926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.437555 (E_RNA) where: Base-Base interactions energy: -1191.111 where: short stacking energy: -481.996 Base-Backbone interact. energy: -0.072 local terms energy: -506.254578 where: bonds (distance) C4'-P energy: -77.715 bonds (distance) P-C4' energy: -90.817 flat angles C4'-P-C4' energy: -104.566 flat angles P-C4'-P energy: -74.226 tors. eta vs tors. theta energy: -158.929 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -1620.823102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.823102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.493092 (E_RNA) where: Base-Base interactions energy: -1164.315 where: short stacking energy: -458.670 Base-Backbone interact. energy: -1.807 local terms energy: -468.371467 where: bonds (distance) C4'-P energy: -81.679 bonds (distance) P-C4' energy: -73.928 flat angles C4'-P-C4' energy: -117.927 flat angles P-C4'-P energy: -49.784 tors. eta vs tors. theta energy: -145.054 Dist. restrs. and SS energy: 13.670 (S_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: 64 Temperature: 1.350000 Total energy: -1636.229199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.229199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.250954 (E_RNA) where: Base-Base interactions energy: -1190.871 where: short stacking energy: -469.844 Base-Backbone interact. energy: -1.524 local terms energy: -458.855749 where: bonds (distance) C4'-P energy: -73.981 bonds (distance) P-C4' energy: -81.620 flat angles C4'-P-C4' energy: -100.162 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -147.352 Dist. restrs. and SS energy: 15.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -2076.880596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.880596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.720850 (E_RNA) where: Base-Base interactions energy: -1469.021 where: short stacking energy: -593.436 Base-Backbone interact. energy: -0.326 local terms energy: -610.374678 where: bonds (distance) C4'-P energy: -102.413 bonds (distance) P-C4' energy: -96.134 flat angles C4'-P-C4' energy: -126.274 flat angles P-C4'-P energy: -95.441 tors. eta vs tors. theta energy: -190.113 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -2071.178292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.178292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.045990 (E_RNA) where: Base-Base interactions energy: -1474.925 where: short stacking energy: -602.167 Base-Backbone interact. energy: -3.054 local terms energy: -597.067156 where: bonds (distance) C4'-P energy: -91.553 bonds (distance) P-C4' energy: -94.447 flat angles C4'-P-C4' energy: -124.632 flat angles P-C4'-P energy: -98.825 tors. eta vs tors. theta energy: -187.610 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -2025.003283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.003283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.569748 (E_RNA) where: Base-Base interactions energy: -1429.874 where: short stacking energy: -576.063 Base-Backbone interact. energy: 0.163 local terms energy: -599.858702 where: bonds (distance) C4'-P energy: -105.449 bonds (distance) P-C4' energy: -96.104 flat angles C4'-P-C4' energy: -125.642 flat angles P-C4'-P energy: -85.699 tors. eta vs tors. theta energy: -186.965 Dist. restrs. and SS energy: 4.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1955.803232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.803232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.351795 (E_RNA) where: Base-Base interactions energy: -1389.433 where: short stacking energy: -557.582 Base-Backbone interact. energy: -1.031 local terms energy: -570.887901 where: bonds (distance) C4'-P energy: -99.916 bonds (distance) P-C4' energy: -96.444 flat angles C4'-P-C4' energy: -110.569 flat angles P-C4'-P energy: -85.358 tors. eta vs tors. theta energy: -178.601 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1833.490988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.490988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.862992 (E_RNA) where: Base-Base interactions energy: -1321.558 where: short stacking energy: -521.222 Base-Backbone interact. energy: 1.480 local terms energy: -519.785075 where: bonds (distance) C4'-P energy: -86.505 bonds (distance) P-C4' energy: -89.366 flat angles C4'-P-C4' energy: -119.194 flat angles P-C4'-P energy: -68.429 tors. eta vs tors. theta energy: -156.290 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -1843.718566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.718566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.625803 (E_RNA) where: Base-Base interactions energy: -1327.591 where: short stacking energy: -546.006 Base-Backbone interact. energy: -0.770 local terms energy: -524.263969 where: bonds (distance) C4'-P energy: -85.699 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -112.850 flat angles P-C4'-P energy: -67.804 tors. eta vs tors. theta energy: -165.209 Dist. restrs. and SS energy: 8.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -1798.560601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.560601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.508406 (E_RNA) where: Base-Base interactions energy: -1278.436 where: short stacking energy: -511.390 Base-Backbone interact. energy: -1.823 local terms energy: -524.249095 where: bonds (distance) C4'-P energy: -79.074 bonds (distance) P-C4' energy: -91.419 flat angles C4'-P-C4' energy: -113.113 flat angles P-C4'-P energy: -72.361 tors. eta vs tors. theta energy: -168.282 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -1677.989871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.989871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.378084 (E_RNA) where: Base-Base interactions energy: -1199.380 where: short stacking energy: -463.405 Base-Backbone interact. energy: -1.022 local terms energy: -489.976335 where: bonds (distance) C4'-P energy: -85.313 bonds (distance) P-C4' energy: -84.015 flat angles C4'-P-C4' energy: -109.433 flat angles P-C4'-P energy: -60.364 tors. eta vs tors. theta energy: -150.851 Dist. restrs. and SS energy: 12.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -1628.448827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.156353 (E_RNA) where: Base-Base interactions energy: -1164.879 where: short stacking energy: -448.754 Base-Backbone interact. energy: 0.101 local terms energy: -475.379156 where: bonds (distance) C4'-P energy: -74.899 bonds (distance) P-C4' energy: -84.368 flat angles C4'-P-C4' energy: -104.072 flat angles P-C4'-P energy: -64.265 tors. eta vs tors. theta energy: -147.775 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -1635.353448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.353448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.952664 (E_RNA) where: Base-Base interactions energy: -1158.513 where: short stacking energy: -463.688 Base-Backbone interact. energy: -1.376 local terms energy: -492.063634 where: bonds (distance) C4'-P energy: -90.754 bonds (distance) P-C4' energy: -92.512 flat angles C4'-P-C4' energy: -99.388 flat angles P-C4'-P energy: -58.465 tors. eta vs tors. theta energy: -150.945 Dist. restrs. and SS energy: 16.599 (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: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -2082.081816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.081816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.989064 (E_RNA) where: Base-Base interactions energy: -1489.447 where: short stacking energy: -607.491 Base-Backbone interact. energy: -0.365 local terms energy: -598.176895 where: bonds (distance) C4'-P energy: -103.691 bonds (distance) P-C4' energy: -104.006 flat angles C4'-P-C4' energy: -119.680 flat angles P-C4'-P energy: -79.970 tors. eta vs tors. theta energy: -190.830 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: 2, replica: 8 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -2101.728646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.728646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.109300 (E_RNA) where: Base-Base interactions energy: -1489.084 where: short stacking energy: -604.971 Base-Backbone interact. energy: -0.710 local terms energy: -616.315404 where: bonds (distance) C4'-P energy: -97.741 bonds (distance) P-C4' energy: -112.304 flat angles C4'-P-C4' energy: -127.462 flat angles P-C4'-P energy: -86.875 tors. eta vs tors. theta energy: -191.933 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -2018.647524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.647524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.406606 (E_RNA) where: Base-Base interactions energy: -1437.255 where: short stacking energy: -601.809 Base-Backbone interact. energy: -0.949 local terms energy: -586.201962 where: bonds (distance) C4'-P energy: -99.335 bonds (distance) P-C4' energy: -90.865 flat angles C4'-P-C4' energy: -125.238 flat angles P-C4'-P energy: -81.029 tors. eta vs tors. theta energy: -189.736 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1948.984355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.984355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.804050 (E_RNA) where: Base-Base interactions energy: -1401.263 where: short stacking energy: -569.173 Base-Backbone interact. energy: -0.614 local terms energy: -554.927183 where: bonds (distance) C4'-P energy: -104.246 bonds (distance) P-C4' energy: -83.322 flat angles C4'-P-C4' energy: -116.611 flat angles P-C4'-P energy: -74.308 tors. eta vs tors. theta energy: -176.440 Dist. restrs. and SS energy: 7.820 (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: 66 Temperature: 1.100000 Total energy: -1861.331197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.331197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.400774 (E_RNA) where: Base-Base interactions energy: -1320.423 where: short stacking energy: -537.593 Base-Backbone interact. energy: -0.951 local terms energy: -548.026824 where: bonds (distance) C4'-P energy: -98.992 bonds (distance) P-C4' energy: -93.677 flat angles C4'-P-C4' energy: -113.293 flat angles P-C4'-P energy: -67.511 tors. eta vs tors. theta energy: -174.555 Dist. restrs. and SS energy: 8.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -1784.507556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.507556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.341270 (E_RNA) where: Base-Base interactions energy: -1278.546 where: short stacking energy: -517.105 Base-Backbone interact. energy: 1.101 local terms energy: -516.897140 where: bonds (distance) C4'-P energy: -82.088 bonds (distance) P-C4' energy: -83.797 flat angles C4'-P-C4' energy: -111.819 flat angles P-C4'-P energy: -72.092 tors. eta vs tors. theta energy: -167.101 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -1807.089128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.089128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.156529 (E_RNA) where: Base-Base interactions energy: -1292.901 where: short stacking energy: -534.630 Base-Backbone interact. energy: -0.995 local terms energy: -520.260243 where: bonds (distance) C4'-P energy: -82.373 bonds (distance) P-C4' energy: -87.471 flat angles C4'-P-C4' energy: -105.290 flat angles P-C4'-P energy: -72.505 tors. eta vs tors. theta energy: -172.622 Dist. restrs. and SS energy: 7.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -1677.967778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.967778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.141612 (E_RNA) where: Base-Base interactions energy: -1202.597 where: short stacking energy: -480.853 Base-Backbone interact. energy: 2.230 local terms energy: -488.774563 where: bonds (distance) C4'-P energy: -77.415 bonds (distance) P-C4' energy: -82.834 flat angles C4'-P-C4' energy: -108.004 flat angles P-C4'-P energy: -74.308 tors. eta vs tors. theta energy: -146.213 Dist. restrs. and SS energy: 11.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -1678.991609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.991609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.047529 (E_RNA) where: Base-Base interactions energy: -1206.921 where: short stacking energy: -477.252 Base-Backbone interact. energy: 3.428 local terms energy: -486.554285 where: bonds (distance) C4'-P energy: -85.061 bonds (distance) P-C4' energy: -78.201 flat angles C4'-P-C4' energy: -99.759 flat angles P-C4'-P energy: -70.613 tors. eta vs tors. theta energy: -152.921 Dist. restrs. and SS energy: 11.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -1576.463362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.463362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.901321 (E_RNA) where: Base-Base interactions energy: -1173.834 where: short stacking energy: -434.132 Base-Backbone interact. energy: -1.099 local terms energy: -414.968486 where: bonds (distance) C4'-P energy: -81.556 bonds (distance) P-C4' energy: -57.543 flat angles C4'-P-C4' energy: -93.970 flat angles P-C4'-P energy: -46.375 tors. eta vs tors. theta energy: -135.524 Dist. restrs. and SS energy: 13.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -2092.273574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.273574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.655636 (E_RNA) where: Base-Base interactions energy: -1489.840 where: short stacking energy: -616.591 Base-Backbone interact. energy: 1.225 local terms energy: -608.039749 where: bonds (distance) C4'-P energy: -103.488 bonds (distance) P-C4' energy: -101.015 flat angles C4'-P-C4' energy: -123.674 flat angles P-C4'-P energy: -90.814 tors. eta vs tors. theta energy: -189.049 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -2043.493975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.493975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.632703 (E_RNA) where: Base-Base interactions energy: -1432.681 where: short stacking energy: -579.541 Base-Backbone interact. energy: -1.065 local terms energy: -613.886331 where: bonds (distance) C4'-P energy: -100.298 bonds (distance) P-C4' energy: -118.710 flat angles C4'-P-C4' energy: -117.923 flat angles P-C4'-P energy: -87.440 tors. eta vs tors. theta energy: -189.515 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: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -2034.089451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.089451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.798891 (E_RNA) where: Base-Base interactions energy: -1430.644 where: short stacking energy: -575.271 Base-Backbone interact. energy: -1.757 local terms energy: -605.397435 where: bonds (distance) C4'-P energy: -98.336 bonds (distance) P-C4' energy: -102.207 flat angles C4'-P-C4' energy: -125.862 flat angles P-C4'-P energy: -93.098 tors. eta vs tors. theta energy: -185.895 Dist. restrs. and SS energy: 3.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -1958.117816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.117816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.387179 (E_RNA) where: Base-Base interactions energy: -1408.436 where: short stacking energy: -571.845 Base-Backbone interact. energy: -0.751 local terms energy: -559.199576 where: bonds (distance) C4'-P energy: -101.987 bonds (distance) P-C4' energy: -101.778 flat angles C4'-P-C4' energy: -110.844 flat angles P-C4'-P energy: -70.480 tors. eta vs tors. theta energy: -174.111 Dist. restrs. and SS energy: 10.269 (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: 67 Temperature: 1.100000 Total energy: -1852.451132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.451132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.191520 (E_RNA) where: Base-Base interactions energy: -1339.595 where: short stacking energy: -547.470 Base-Backbone interact. energy: -2.647 local terms energy: -516.950247 where: bonds (distance) C4'-P energy: -97.284 bonds (distance) P-C4' energy: -85.195 flat angles C4'-P-C4' energy: -106.421 flat angles P-C4'-P energy: -69.787 tors. eta vs tors. theta energy: -158.264 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -1850.349224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.349224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.293810 (E_RNA) where: Base-Base interactions energy: -1316.531 where: short stacking energy: -534.262 Base-Backbone interact. energy: -2.000 local terms energy: -537.763149 where: bonds (distance) C4'-P energy: -110.538 bonds (distance) P-C4' energy: -82.789 flat angles C4'-P-C4' energy: -114.213 flat angles P-C4'-P energy: -63.379 tors. eta vs tors. theta energy: -166.845 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: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -1724.446657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.446657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.352767 (E_RNA) where: Base-Base interactions energy: -1225.746 where: short stacking energy: -497.508 Base-Backbone interact. energy: 0.027 local terms energy: -507.633650 where: bonds (distance) C4'-P energy: -84.494 bonds (distance) P-C4' energy: -88.213 flat angles C4'-P-C4' energy: -107.036 flat angles P-C4'-P energy: -68.784 tors. eta vs tors. theta energy: -159.107 Dist. restrs. and SS energy: 8.906 (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: 67 Temperature: 1.250000 Total energy: -1760.922781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.922781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.399847 (E_RNA) where: Base-Base interactions energy: -1250.663 where: short stacking energy: -506.280 Base-Backbone interact. energy: -0.417 local terms energy: -518.320676 where: bonds (distance) C4'-P energy: -80.490 bonds (distance) P-C4' energy: -85.991 flat angles C4'-P-C4' energy: -105.615 flat angles P-C4'-P energy: -88.526 tors. eta vs tors. theta energy: -157.699 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -1625.877651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.877651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.802127 (E_RNA) where: Base-Base interactions energy: -1169.380 where: short stacking energy: -482.983 Base-Backbone interact. energy: -0.925 local terms energy: -465.496591 where: bonds (distance) C4'-P energy: -71.048 bonds (distance) P-C4' energy: -87.213 flat angles C4'-P-C4' energy: -92.303 flat angles P-C4'-P energy: -72.243 tors. eta vs tors. theta energy: -142.690 Dist. restrs. and SS energy: 9.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -1601.732476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.732476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.533765 (E_RNA) where: Base-Base interactions energy: -1176.703 where: short stacking energy: -469.359 Base-Backbone interact. energy: 2.317 local terms energy: -439.147983 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -88.835 flat angles C4'-P-C4' energy: -97.545 flat angles P-C4'-P energy: -54.073 tors. eta vs tors. theta energy: -148.047 Dist. restrs. and SS energy: 11.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -2101.676506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.676506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.373430 (E_RNA) where: Base-Base interactions energy: -1507.395 where: short stacking energy: -625.874 Base-Backbone interact. energy: -0.188 local terms energy: -598.790553 where: bonds (distance) C4'-P energy: -103.303 bonds (distance) P-C4' energy: -96.158 flat angles C4'-P-C4' energy: -120.129 flat angles P-C4'-P energy: -85.034 tors. eta vs tors. theta energy: -194.166 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -2040.630685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.630685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.215865 (E_RNA) where: Base-Base interactions energy: -1449.391 where: short stacking energy: -590.674 Base-Backbone interact. energy: 0.650 local terms energy: -596.475666 where: bonds (distance) C4'-P energy: -105.372 bonds (distance) P-C4' energy: -98.829 flat angles C4'-P-C4' energy: -121.129 flat angles P-C4'-P energy: -84.563 tors. eta vs tors. theta energy: -186.582 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -2023.242939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.242939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.839423 (E_RNA) where: Base-Base interactions energy: -1440.953 where: short stacking energy: -589.431 Base-Backbone interact. energy: -2.164 local terms energy: -584.721839 where: bonds (distance) C4'-P energy: -90.168 bonds (distance) P-C4' energy: -102.276 flat angles C4'-P-C4' energy: -127.174 flat angles P-C4'-P energy: -80.762 tors. eta vs tors. theta energy: -184.342 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: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1940.209795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.209795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.033551 (E_RNA) where: Base-Base interactions energy: -1405.825 where: short stacking energy: -581.929 Base-Backbone interact. energy: -0.466 local terms energy: -541.742929 where: bonds (distance) C4'-P energy: -87.350 bonds (distance) P-C4' energy: -78.444 flat angles C4'-P-C4' energy: -112.944 flat angles P-C4'-P energy: -82.790 tors. eta vs tors. theta energy: -180.214 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1921.094008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.094008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.360098 (E_RNA) where: Base-Base interactions energy: -1353.407 where: short stacking energy: -569.394 Base-Backbone interact. energy: 0.485 local terms energy: -573.437796 where: bonds (distance) C4'-P energy: -94.671 bonds (distance) P-C4' energy: -108.463 flat angles C4'-P-C4' energy: -118.410 flat angles P-C4'-P energy: -65.637 tors. eta vs tors. theta energy: -186.258 Dist. restrs. and SS energy: 5.266 (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: 68 Temperature: 1.150000 Total energy: -1840.408247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.408247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.506485 (E_RNA) where: Base-Base interactions energy: -1309.907 where: short stacking energy: -524.259 Base-Backbone interact. energy: 1.823 local terms energy: -536.422154 where: bonds (distance) C4'-P energy: -87.363 bonds (distance) P-C4' energy: -95.160 flat angles C4'-P-C4' energy: -116.403 flat angles P-C4'-P energy: -71.992 tors. eta vs tors. theta energy: -165.504 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: 7, replica: 5 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -1824.745423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.745423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.457178 (E_RNA) where: Base-Base interactions energy: -1280.403 where: short stacking energy: -519.499 Base-Backbone interact. energy: 0.471 local terms energy: -552.525283 where: bonds (distance) C4'-P energy: -95.225 bonds (distance) P-C4' energy: -101.845 flat angles C4'-P-C4' energy: -111.574 flat angles P-C4'-P energy: -76.323 tors. eta vs tors. theta energy: -167.557 Dist. restrs. and SS energy: 7.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -1718.440479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.440479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.705816 (E_RNA) where: Base-Base interactions energy: -1225.281 where: short stacking energy: -501.799 Base-Backbone interact. energy: -0.373 local terms energy: -504.051393 where: bonds (distance) C4'-P energy: -85.600 bonds (distance) P-C4' energy: -96.767 flat angles C4'-P-C4' energy: -112.869 flat angles P-C4'-P energy: -62.648 tors. eta vs tors. theta energy: -146.167 Dist. restrs. and SS energy: 11.265 (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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -1606.231294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.231294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.865964 (E_RNA) where: Base-Base interactions energy: -1173.124 where: short stacking energy: -442.681 Base-Backbone interact. energy: -0.678 local terms energy: -442.064378 where: bonds (distance) C4'-P energy: -66.009 bonds (distance) P-C4' energy: -83.594 flat angles C4'-P-C4' energy: -109.171 flat angles P-C4'-P energy: -51.961 tors. eta vs tors. theta energy: -131.330 Dist. restrs. and SS energy: 9.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -1577.525612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.525612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.678350 (E_RNA) where: Base-Base interactions energy: -1152.014 where: short stacking energy: -474.231 Base-Backbone interact. energy: -0.748 local terms energy: -432.916036 where: bonds (distance) C4'-P energy: -60.390 bonds (distance) P-C4' energy: -73.848 flat angles C4'-P-C4' energy: -97.368 flat angles P-C4'-P energy: -63.264 tors. eta vs tors. theta energy: -138.047 Dist. restrs. and SS energy: 8.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -2112.110343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.110343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.066548 (E_RNA) where: Base-Base interactions energy: -1478.842 where: short stacking energy: -599.358 Base-Backbone interact. energy: -2.319 local terms energy: -636.906243 where: bonds (distance) C4'-P energy: -111.796 bonds (distance) P-C4' energy: -105.769 flat angles C4'-P-C4' energy: -139.203 flat angles P-C4'-P energy: -92.157 tors. eta vs tors. theta energy: -187.981 Dist. restrs. and SS energy: 5.956 (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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -2079.059999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.059999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.504043 (E_RNA) where: Base-Base interactions energy: -1495.376 where: short stacking energy: -611.993 Base-Backbone interact. energy: -0.219 local terms energy: -587.909295 where: bonds (distance) C4'-P energy: -101.911 bonds (distance) P-C4' energy: -88.122 flat angles C4'-P-C4' energy: -133.453 flat angles P-C4'-P energy: -81.267 tors. eta vs tors. theta energy: -183.156 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: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -2003.644603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.644603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.276372 (E_RNA) where: Base-Base interactions energy: -1428.442 where: short stacking energy: -593.305 Base-Backbone interact. energy: -1.370 local terms energy: -577.464588 where: bonds (distance) C4'-P energy: -89.171 bonds (distance) P-C4' energy: -103.211 flat angles C4'-P-C4' energy: -122.813 flat angles P-C4'-P energy: -74.775 tors. eta vs tors. theta energy: -187.495 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1949.335681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.335681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.097893 (E_RNA) where: Base-Base interactions energy: -1375.734 where: short stacking energy: -574.514 Base-Backbone interact. energy: 1.982 local terms energy: -583.345739 where: bonds (distance) C4'-P energy: -104.569 bonds (distance) P-C4' energy: -103.624 flat angles C4'-P-C4' energy: -115.323 flat angles P-C4'-P energy: -82.431 tors. eta vs tors. theta energy: -177.397 Dist. restrs. and SS energy: 7.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -1947.701125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.701125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.349210 (E_RNA) where: Base-Base interactions energy: -1375.817 where: short stacking energy: -550.395 Base-Backbone interact. energy: 1.639 local terms energy: -582.170922 where: bonds (distance) C4'-P energy: -103.436 bonds (distance) P-C4' energy: -106.316 flat angles C4'-P-C4' energy: -120.898 flat angles P-C4'-P energy: -84.311 tors. eta vs tors. theta energy: -167.210 Dist. restrs. and SS energy: 8.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -1894.730171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.730171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.517630 (E_RNA) where: Base-Base interactions energy: -1370.098 where: short stacking energy: -553.950 Base-Backbone interact. energy: -1.355 local terms energy: -528.064128 where: bonds (distance) C4'-P energy: -66.497 bonds (distance) P-C4' energy: -98.203 flat angles C4'-P-C4' energy: -111.094 flat angles P-C4'-P energy: -75.390 tors. eta vs tors. theta energy: -176.881 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -1788.738555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.738555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.204437 (E_RNA) where: Base-Base interactions energy: -1287.208 where: short stacking energy: -526.403 Base-Backbone interact. energy: -0.720 local terms energy: -506.276502 where: bonds (distance) C4'-P energy: -68.531 bonds (distance) P-C4' energy: -85.502 flat angles C4'-P-C4' energy: -114.966 flat angles P-C4'-P energy: -69.517 tors. eta vs tors. theta energy: -167.760 Dist. restrs. and SS energy: 5.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -1704.979477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.979477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.254269 (E_RNA) where: Base-Base interactions energy: -1232.443 where: short stacking energy: -477.302 Base-Backbone interact. energy: 7.727 local terms energy: -489.538167 where: bonds (distance) C4'-P energy: -84.765 bonds (distance) P-C4' energy: -79.486 flat angles C4'-P-C4' energy: -110.297 flat angles P-C4'-P energy: -62.124 tors. eta vs tors. theta energy: -152.866 Dist. restrs. and SS energy: 9.275 (S_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: 69 Temperature: 1.300000 Total energy: -1579.514292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.514292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.441095 (E_RNA) where: Base-Base interactions energy: -1129.604 where: short stacking energy: -443.474 Base-Backbone interact. energy: -0.066 local terms energy: -460.770475 where: bonds (distance) C4'-P energy: -76.513 bonds (distance) P-C4' energy: -86.954 flat angles C4'-P-C4' energy: -97.283 flat angles P-C4'-P energy: -72.499 tors. eta vs tors. theta energy: -127.522 Dist. restrs. and SS energy: 10.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -1544.203053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.203053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1563.214918 (E_RNA) where: Base-Base interactions energy: -1114.625 where: short stacking energy: -425.200 Base-Backbone interact. energy: -0.032 local terms energy: -448.557641 where: bonds (distance) C4'-P energy: -77.326 bonds (distance) P-C4' energy: -72.716 flat angles C4'-P-C4' energy: -97.204 flat angles P-C4'-P energy: -65.357 tors. eta vs tors. theta energy: -135.954 Dist. restrs. and SS energy: 19.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -2107.001900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.001900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.257708 (E_RNA) where: Base-Base interactions energy: -1490.628 where: short stacking energy: -602.867 Base-Backbone interact. energy: 0.329 local terms energy: -620.957932 where: bonds (distance) C4'-P energy: -112.528 bonds (distance) P-C4' energy: -107.519 flat angles C4'-P-C4' energy: -126.315 flat angles P-C4'-P energy: -85.654 tors. eta vs tors. theta energy: -188.942 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: 2, replica: 8 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -2059.889588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.889588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.487748 (E_RNA) where: Base-Base interactions energy: -1481.594 where: short stacking energy: -602.717 Base-Backbone interact. energy: -0.953 local terms energy: -580.941047 where: bonds (distance) C4'-P energy: -83.004 bonds (distance) P-C4' energy: -101.005 flat angles C4'-P-C4' energy: -127.518 flat angles P-C4'-P energy: -83.301 tors. eta vs tors. theta energy: -186.113 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -2019.140546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.140546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.157671 (E_RNA) where: Base-Base interactions energy: -1434.968 where: short stacking energy: -587.967 Base-Backbone interact. energy: -0.571 local terms energy: -587.618550 where: bonds (distance) C4'-P energy: -94.526 bonds (distance) P-C4' energy: -97.567 flat angles C4'-P-C4' energy: -128.233 flat angles P-C4'-P energy: -79.009 tors. eta vs tors. theta energy: -188.284 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1946.995896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.995896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.035483 (E_RNA) where: Base-Base interactions energy: -1388.693 where: short stacking energy: -570.421 Base-Backbone interact. energy: 1.733 local terms energy: -566.075304 where: bonds (distance) C4'-P energy: -102.888 bonds (distance) P-C4' energy: -100.371 flat angles C4'-P-C4' energy: -105.826 flat angles P-C4'-P energy: -74.195 tors. eta vs tors. theta energy: -182.795 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -1906.620660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.620660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.692805 (E_RNA) where: Base-Base interactions energy: -1362.195 where: short stacking energy: -543.932 Base-Backbone interact. energy: 3.894 local terms energy: -557.392635 where: bonds (distance) C4'-P energy: -93.852 bonds (distance) P-C4' energy: -97.663 flat angles C4'-P-C4' energy: -106.685 flat angles P-C4'-P energy: -84.661 tors. eta vs tors. theta energy: -174.532 Dist. restrs. and SS energy: 9.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -1871.267762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.267762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.644281 (E_RNA) where: Base-Base interactions energy: -1328.072 where: short stacking energy: -550.123 Base-Backbone interact. energy: -1.348 local terms energy: -549.224189 where: bonds (distance) C4'-P energy: -86.420 bonds (distance) P-C4' energy: -102.577 flat angles C4'-P-C4' energy: -112.342 flat angles P-C4'-P energy: -76.260 tors. eta vs tors. theta energy: -171.624 Dist. restrs. and SS energy: 7.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -1703.881450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.881450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.515543 (E_RNA) where: Base-Base interactions energy: -1230.747 where: short stacking energy: -476.906 Base-Backbone interact. energy: -1.880 local terms energy: -477.888395 where: bonds (distance) C4'-P energy: -75.699 bonds (distance) P-C4' energy: -77.645 flat angles C4'-P-C4' energy: -101.540 flat angles P-C4'-P energy: -73.151 tors. eta vs tors. theta energy: -149.852 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -1730.540918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.540918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.451478 (E_RNA) where: Base-Base interactions energy: -1254.650 where: short stacking energy: -485.808 Base-Backbone interact. energy: 0.275 local terms energy: -486.076711 where: bonds (distance) C4'-P energy: -84.021 bonds (distance) P-C4' energy: -89.491 flat angles C4'-P-C4' energy: -99.867 flat angles P-C4'-P energy: -54.576 tors. eta vs tors. theta energy: -158.122 Dist. restrs. and SS energy: 9.911 (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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -1611.706226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.706226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.385876 (E_RNA) where: Base-Base interactions energy: -1158.830 where: short stacking energy: -455.836 Base-Backbone interact. energy: -1.338 local terms energy: -467.217989 where: bonds (distance) C4'-P energy: -81.904 bonds (distance) P-C4' energy: -96.336 flat angles C4'-P-C4' energy: -89.409 flat angles P-C4'-P energy: -59.741 tors. eta vs tors. theta energy: -139.827 Dist. restrs. and SS energy: 15.680 (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: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -1568.312478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.312478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.936395 (E_RNA) where: Base-Base interactions energy: -1116.619 where: short stacking energy: -425.873 Base-Backbone interact. energy: 0.656 local terms energy: -465.973245 where: bonds (distance) C4'-P energy: -83.708 bonds (distance) P-C4' energy: -89.302 flat angles C4'-P-C4' energy: -101.047 flat angles P-C4'-P energy: -51.113 tors. eta vs tors. theta energy: -140.803 Dist. restrs. and SS energy: 13.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -2086.128539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.128539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.322532 (E_RNA) where: Base-Base interactions energy: -1478.963 where: short stacking energy: -590.659 Base-Backbone interact. energy: -0.002 local terms energy: -611.357840 where: bonds (distance) C4'-P energy: -107.955 bonds (distance) P-C4' energy: -106.023 flat angles C4'-P-C4' energy: -127.355 flat angles P-C4'-P energy: -81.429 tors. eta vs tors. theta energy: -188.596 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -2064.364626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.364626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.198453 (E_RNA) where: Base-Base interactions energy: -1474.018 where: short stacking energy: -606.380 Base-Backbone interact. energy: -0.700 local terms energy: -592.480356 where: bonds (distance) C4'-P energy: -94.005 bonds (distance) P-C4' energy: -98.654 flat angles C4'-P-C4' energy: -131.849 flat angles P-C4'-P energy: -81.914 tors. eta vs tors. theta energy: -186.059 Dist. restrs. and SS energy: 2.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -2007.722347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.722347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.997741 (E_RNA) where: Base-Base interactions energy: -1415.234 where: short stacking energy: -586.336 Base-Backbone interact. energy: -0.358 local terms energy: -597.405448 where: bonds (distance) C4'-P energy: -106.295 bonds (distance) P-C4' energy: -111.663 flat angles C4'-P-C4' energy: -122.633 flat angles P-C4'-P energy: -79.108 tors. eta vs tors. theta energy: -177.706 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1952.828729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.828729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.790035 (E_RNA) where: Base-Base interactions energy: -1418.812 where: short stacking energy: -574.226 Base-Backbone interact. energy: 1.683 local terms energy: -544.660367 where: bonds (distance) C4'-P energy: -98.498 bonds (distance) P-C4' energy: -72.383 flat angles C4'-P-C4' energy: -124.840 flat angles P-C4'-P energy: -72.334 tors. eta vs tors. theta energy: -176.605 Dist. restrs. and SS energy: 8.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -1959.304997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.304997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.123027 (E_RNA) where: Base-Base interactions energy: -1388.674 where: short stacking energy: -577.374 Base-Backbone interact. energy: -1.594 local terms energy: -574.855364 where: bonds (distance) C4'-P energy: -101.082 bonds (distance) P-C4' energy: -90.658 flat angles C4'-P-C4' energy: -123.034 flat angles P-C4'-P energy: -81.767 tors. eta vs tors. theta energy: -178.314 Dist. restrs. and SS energy: 5.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -1867.882290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.882290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.315381 (E_RNA) where: Base-Base interactions energy: -1368.218 where: short stacking energy: -550.983 Base-Backbone interact. energy: -0.773 local terms energy: -502.324357 where: bonds (distance) C4'-P energy: -74.109 bonds (distance) P-C4' energy: -81.635 flat angles C4'-P-C4' energy: -113.416 flat angles P-C4'-P energy: -64.136 tors. eta vs tors. theta energy: -169.028 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -1730.234827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.234827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.798422 (E_RNA) where: Base-Base interactions energy: -1273.703 where: short stacking energy: -508.093 Base-Backbone interact. energy: -1.362 local terms energy: -461.733560 where: bonds (distance) C4'-P energy: -79.497 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -101.455 flat angles P-C4'-P energy: -75.109 tors. eta vs tors. theta energy: -146.975 Dist. restrs. and SS energy: 6.564 (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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -1755.519737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.519737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.049810 (E_RNA) where: Base-Base interactions energy: -1277.532 where: short stacking energy: -502.804 Base-Backbone interact. energy: 2.928 local terms energy: -493.446188 where: bonds (distance) C4'-P energy: -85.092 bonds (distance) P-C4' energy: -81.016 flat angles C4'-P-C4' energy: -94.378 flat angles P-C4'-P energy: -71.726 tors. eta vs tors. theta energy: -161.233 Dist. restrs. and SS energy: 12.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -1595.413776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.413776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.937491 (E_RNA) where: Base-Base interactions energy: -1166.351 where: short stacking energy: -451.361 Base-Backbone interact. energy: 0.565 local terms energy: -440.151739 where: bonds (distance) C4'-P energy: -77.703 bonds (distance) P-C4' energy: -69.985 flat angles C4'-P-C4' energy: -102.905 flat angles P-C4'-P energy: -58.295 tors. eta vs tors. theta energy: -131.264 Dist. restrs. and SS energy: 10.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -1584.550205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.550205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.851161 (E_RNA) where: Base-Base interactions energy: -1155.142 where: short stacking energy: -468.178 Base-Backbone interact. energy: 1.263 local terms energy: -451.972014 where: bonds (distance) C4'-P energy: -70.897 bonds (distance) P-C4' energy: -91.232 flat angles C4'-P-C4' energy: -91.226 flat angles P-C4'-P energy: -53.684 tors. eta vs tors. theta energy: -144.933 Dist. restrs. and SS energy: 21.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -2089.530277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.530277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.893919 (E_RNA) where: Base-Base interactions energy: -1475.303 where: short stacking energy: -597.650 Base-Backbone interact. energy: -1.490 local terms energy: -617.100483 where: bonds (distance) C4'-P energy: -105.671 bonds (distance) P-C4' energy: -105.839 flat angles C4'-P-C4' energy: -130.700 flat angles P-C4'-P energy: -83.363 tors. eta vs tors. theta energy: -191.527 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -2061.899498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.899498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.069706 (E_RNA) where: Base-Base interactions energy: -1459.050 where: short stacking energy: -603.291 Base-Backbone interact. energy: -0.908 local terms energy: -606.111630 where: bonds (distance) C4'-P energy: -103.918 bonds (distance) P-C4' energy: -106.927 flat angles C4'-P-C4' energy: -118.904 flat angles P-C4'-P energy: -82.260 tors. eta vs tors. theta energy: -194.102 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: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -2026.400985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.400985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.319567 (E_RNA) where: Base-Base interactions energy: -1440.274 where: short stacking energy: -592.138 Base-Backbone interact. energy: -0.754 local terms energy: -591.292049 where: bonds (distance) C4'-P energy: -95.932 bonds (distance) P-C4' energy: -102.468 flat angles C4'-P-C4' energy: -122.347 flat angles P-C4'-P energy: -85.809 tors. eta vs tors. theta energy: -184.736 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -2002.321700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.321700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.204693 (E_RNA) where: Base-Base interactions energy: -1433.114 where: short stacking energy: -577.083 Base-Backbone interact. energy: -0.790 local terms energy: -576.300645 where: bonds (distance) C4'-P energy: -94.136 bonds (distance) P-C4' energy: -110.236 flat angles C4'-P-C4' energy: -114.969 flat angles P-C4'-P energy: -71.687 tors. eta vs tors. theta energy: -185.273 Dist. restrs. and SS energy: 7.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -1933.814439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.814439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.640223 (E_RNA) where: Base-Base interactions energy: -1391.647 where: short stacking energy: -567.068 Base-Backbone interact. energy: -0.538 local terms energy: -545.455196 where: bonds (distance) C4'-P energy: -84.595 bonds (distance) P-C4' energy: -93.060 flat angles C4'-P-C4' energy: -116.771 flat angles P-C4'-P energy: -70.406 tors. eta vs tors. theta energy: -180.622 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: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1883.721503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.721503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.590969 (E_RNA) where: Base-Base interactions energy: -1372.850 where: short stacking energy: -567.819 Base-Backbone interact. energy: -0.241 local terms energy: -516.500525 where: bonds (distance) C4'-P energy: -78.290 bonds (distance) P-C4' energy: -75.712 flat angles C4'-P-C4' energy: -113.925 flat angles P-C4'-P energy: -69.002 tors. eta vs tors. theta energy: -179.572 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -1768.536323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.536323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.872807 (E_RNA) where: Base-Base interactions energy: -1284.745 where: short stacking energy: -530.466 Base-Backbone interact. energy: 1.896 local terms energy: -494.023983 where: bonds (distance) C4'-P energy: -75.647 bonds (distance) P-C4' energy: -90.594 flat angles C4'-P-C4' energy: -99.569 flat angles P-C4'-P energy: -67.651 tors. eta vs tors. theta energy: -160.563 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -1675.515146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.515146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.519994 (E_RNA) where: Base-Base interactions energy: -1188.995 where: short stacking energy: -446.103 Base-Backbone interact. energy: -1.292 local terms energy: -493.233423 where: bonds (distance) C4'-P energy: -92.142 bonds (distance) P-C4' energy: -82.248 flat angles C4'-P-C4' energy: -103.090 flat angles P-C4'-P energy: -74.268 tors. eta vs tors. theta energy: -141.487 Dist. restrs. and SS energy: 8.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -1557.897183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.897183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.782015 (E_RNA) where: Base-Base interactions energy: -1121.302 where: short stacking energy: -426.938 Base-Backbone interact. energy: -0.606 local terms energy: -454.873876 where: bonds (distance) C4'-P energy: -82.124 bonds (distance) P-C4' energy: -86.933 flat angles C4'-P-C4' energy: -93.172 flat angles P-C4'-P energy: -58.986 tors. eta vs tors. theta energy: -133.658 Dist. restrs. and SS energy: 18.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -1503.600311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.600311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1523.570514 (E_RNA) where: Base-Base interactions energy: -1111.165 where: short stacking energy: -430.200 Base-Backbone interact. energy: -2.481 local terms energy: -409.924198 where: bonds (distance) C4'-P energy: -73.624 bonds (distance) P-C4' energy: -79.435 flat angles C4'-P-C4' energy: -88.643 flat angles P-C4'-P energy: -48.003 tors. eta vs tors. theta energy: -120.219 Dist. restrs. and SS energy: 19.970 (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: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -2128.827867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.827867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.411617 (E_RNA) where: Base-Base interactions energy: -1509.952 where: short stacking energy: -616.625 Base-Backbone interact. energy: 1.637 local terms energy: -625.096964 where: bonds (distance) C4'-P energy: -103.900 bonds (distance) P-C4' energy: -108.593 flat angles C4'-P-C4' energy: -122.790 flat angles P-C4'-P energy: -98.482 tors. eta vs tors. theta energy: -191.332 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -2094.272672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.272672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.403123 (E_RNA) where: Base-Base interactions energy: -1470.908 where: short stacking energy: -606.324 Base-Backbone interact. energy: 1.609 local terms energy: -630.104209 where: bonds (distance) C4'-P energy: -111.909 bonds (distance) P-C4' energy: -112.745 flat angles C4'-P-C4' energy: -128.796 flat angles P-C4'-P energy: -85.288 tors. eta vs tors. theta energy: -191.366 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -2002.123131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.123131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.605561 (E_RNA) where: Base-Base interactions energy: -1422.534 where: short stacking energy: -589.662 Base-Backbone interact. energy: -0.795 local terms energy: -582.276586 where: bonds (distance) C4'-P energy: -110.927 bonds (distance) P-C4' energy: -97.851 flat angles C4'-P-C4' energy: -109.444 flat angles P-C4'-P energy: -80.342 tors. eta vs tors. theta energy: -183.713 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -2009.848045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.848045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.919383 (E_RNA) where: Base-Base interactions energy: -1451.460 where: short stacking energy: -571.087 Base-Backbone interact. energy: -1.711 local terms energy: -562.748261 where: bonds (distance) C4'-P energy: -88.968 bonds (distance) P-C4' energy: -100.848 flat angles C4'-P-C4' energy: -108.478 flat angles P-C4'-P energy: -85.191 tors. eta vs tors. theta energy: -179.263 Dist. restrs. and SS energy: 6.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -1945.664542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.664542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.711692 (E_RNA) where: Base-Base interactions energy: -1399.829 where: short stacking energy: -563.881 Base-Backbone interact. energy: 0.348 local terms energy: -554.230948 where: bonds (distance) C4'-P energy: -85.562 bonds (distance) P-C4' energy: -101.640 flat angles C4'-P-C4' energy: -116.523 flat angles P-C4'-P energy: -71.837 tors. eta vs tors. theta energy: -178.668 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -1897.181156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.181156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.092450 (E_RNA) where: Base-Base interactions energy: -1343.112 where: short stacking energy: -563.998 Base-Backbone interact. energy: -1.453 local terms energy: -560.528287 where: bonds (distance) C4'-P energy: -83.312 bonds (distance) P-C4' energy: -98.816 flat angles C4'-P-C4' energy: -119.183 flat angles P-C4'-P energy: -78.120 tors. eta vs tors. theta energy: -181.097 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -1804.617960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.617960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.916141 (E_RNA) where: Base-Base interactions energy: -1313.268 where: short stacking energy: -500.728 Base-Backbone interact. energy: -0.577 local terms energy: -497.071599 where: bonds (distance) C4'-P energy: -92.463 bonds (distance) P-C4' energy: -82.881 flat angles C4'-P-C4' energy: -92.781 flat angles P-C4'-P energy: -79.137 tors. eta vs tors. theta energy: -149.809 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -1668.619510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.619510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.044661 (E_RNA) where: Base-Base interactions energy: -1201.831 where: short stacking energy: -457.871 Base-Backbone interact. energy: -3.278 local terms energy: -476.935502 where: bonds (distance) C4'-P energy: -93.612 bonds (distance) P-C4' energy: -88.590 flat angles C4'-P-C4' energy: -95.643 flat angles P-C4'-P energy: -64.166 tors. eta vs tors. theta energy: -134.925 Dist. restrs. and SS energy: 13.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -1623.895430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.895430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.878913 (E_RNA) where: Base-Base interactions energy: -1201.712 where: short stacking energy: -471.258 Base-Backbone interact. energy: -0.322 local terms energy: -434.845104 where: bonds (distance) C4'-P energy: -76.216 bonds (distance) P-C4' energy: -69.722 flat angles C4'-P-C4' energy: -92.710 flat angles P-C4'-P energy: -61.463 tors. eta vs tors. theta energy: -134.734 Dist. restrs. and SS energy: 12.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -1541.254306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.254306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.505226 (E_RNA) where: Base-Base interactions energy: -1107.017 where: short stacking energy: -417.127 Base-Backbone interact. energy: -0.629 local terms energy: -443.860002 where: bonds (distance) C4'-P energy: -80.037 bonds (distance) P-C4' energy: -82.202 flat angles C4'-P-C4' energy: -90.630 flat angles P-C4'-P energy: -50.011 tors. eta vs tors. theta energy: -140.980 Dist. restrs. and SS energy: 10.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -2119.957932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.957932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.217079 (E_RNA) where: Base-Base interactions energy: -1507.985 where: short stacking energy: -618.727 Base-Backbone interact. energy: -2.093 local terms energy: -614.139322 where: bonds (distance) C4'-P energy: -100.429 bonds (distance) P-C4' energy: -100.284 flat angles C4'-P-C4' energy: -131.065 flat angles P-C4'-P energy: -87.204 tors. eta vs tors. theta energy: -195.157 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: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -2049.751358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.751358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.763304 (E_RNA) where: Base-Base interactions energy: -1440.004 where: short stacking energy: -570.082 Base-Backbone interact. energy: 0.854 local terms energy: -615.612895 where: bonds (distance) C4'-P energy: -104.757 bonds (distance) P-C4' energy: -111.465 flat angles C4'-P-C4' energy: -120.123 flat angles P-C4'-P energy: -94.651 tors. eta vs tors. theta energy: -184.617 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -2004.286939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.286939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.676167 (E_RNA) where: Base-Base interactions energy: -1422.544 where: short stacking energy: -579.701 Base-Backbone interact. energy: 0.021 local terms energy: -586.153136 where: bonds (distance) C4'-P energy: -101.906 bonds (distance) P-C4' energy: -99.786 flat angles C4'-P-C4' energy: -121.089 flat angles P-C4'-P energy: -84.957 tors. eta vs tors. theta energy: -178.415 Dist. restrs. and SS energy: 4.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -2000.119843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.119843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.287910 (E_RNA) where: Base-Base interactions energy: -1429.042 where: short stacking energy: -580.560 Base-Backbone interact. energy: -0.671 local terms energy: -582.574684 where: bonds (distance) C4'-P energy: -92.273 bonds (distance) P-C4' energy: -96.908 flat angles C4'-P-C4' energy: -117.927 flat angles P-C4'-P energy: -84.416 tors. eta vs tors. theta energy: -191.050 Dist. restrs. and SS energy: 12.168 (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: 5 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1931.232652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.232652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.545798 (E_RNA) where: Base-Base interactions energy: -1356.692 where: short stacking energy: -570.353 Base-Backbone interact. energy: 1.043 local terms energy: -580.896831 where: bonds (distance) C4'-P energy: -101.457 bonds (distance) P-C4' energy: -104.059 flat angles C4'-P-C4' energy: -113.775 flat angles P-C4'-P energy: -84.209 tors. eta vs tors. theta energy: -177.397 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -1903.124179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.124179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.761036 (E_RNA) where: Base-Base interactions energy: -1365.477 where: short stacking energy: -551.387 Base-Backbone interact. energy: -0.177 local terms energy: -543.107264 where: bonds (distance) C4'-P energy: -87.696 bonds (distance) P-C4' energy: -85.449 flat angles C4'-P-C4' energy: -119.292 flat angles P-C4'-P energy: -74.897 tors. eta vs tors. theta energy: -175.773 Dist. restrs. and SS energy: 5.637 (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: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -1710.073626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.073626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.566053 (E_RNA) where: Base-Base interactions energy: -1215.649 where: short stacking energy: -482.383 Base-Backbone interact. energy: -2.443 local terms energy: -501.473510 where: bonds (distance) C4'-P energy: -88.719 bonds (distance) P-C4' energy: -92.051 flat angles C4'-P-C4' energy: -100.762 flat angles P-C4'-P energy: -73.508 tors. eta vs tors. theta energy: -146.434 Dist. restrs. and SS energy: 9.492 (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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -1726.505043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.505043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.109925 (E_RNA) where: Base-Base interactions energy: -1243.011 where: short stacking energy: -503.261 Base-Backbone interact. energy: -2.020 local terms energy: -493.078606 where: bonds (distance) C4'-P energy: -83.802 bonds (distance) P-C4' energy: -81.960 flat angles C4'-P-C4' energy: -105.100 flat angles P-C4'-P energy: -68.718 tors. eta vs tors. theta energy: -153.498 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: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -1591.667791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.667791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.115716 (E_RNA) where: Base-Base interactions energy: -1148.877 where: short stacking energy: -443.796 Base-Backbone interact. energy: -0.153 local terms energy: -457.086068 where: bonds (distance) C4'-P energy: -77.067 bonds (distance) P-C4' energy: -78.677 flat angles C4'-P-C4' energy: -100.915 flat angles P-C4'-P energy: -61.910 tors. eta vs tors. theta energy: -138.517 Dist. restrs. and SS energy: 14.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -1570.243097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.243097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.423127 (E_RNA) where: Base-Base interactions energy: -1132.486 where: short stacking energy: -444.355 Base-Backbone interact. energy: 0.248 local terms energy: -456.184436 where: bonds (distance) C4'-P energy: -69.337 bonds (distance) P-C4' energy: -82.310 flat angles C4'-P-C4' energy: -120.456 flat angles P-C4'-P energy: -60.709 tors. eta vs tors. theta energy: -123.372 Dist. restrs. and SS energy: 18.180 (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: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -2122.234529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.234529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.440140 (E_RNA) where: Base-Base interactions energy: -1521.311 where: short stacking energy: -616.875 Base-Backbone interact. energy: -2.160 local terms energy: -601.968937 where: bonds (distance) C4'-P energy: -108.151 bonds (distance) P-C4' energy: -108.961 flat angles C4'-P-C4' energy: -119.739 flat angles P-C4'-P energy: -76.338 tors. eta vs tors. theta energy: -188.781 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: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -2042.802739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.802739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.253113 (E_RNA) where: Base-Base interactions energy: -1445.081 where: short stacking energy: -591.920 Base-Backbone interact. energy: 1.612 local terms energy: -604.783731 where: bonds (distance) C4'-P energy: -102.918 bonds (distance) P-C4' energy: -111.080 flat angles C4'-P-C4' energy: -126.396 flat angles P-C4'-P energy: -83.209 tors. eta vs tors. theta energy: -181.181 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: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -2021.591907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.591907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.424338 (E_RNA) where: Base-Base interactions energy: -1435.138 where: short stacking energy: -582.011 Base-Backbone interact. energy: 0.146 local terms energy: -591.432261 where: bonds (distance) C4'-P energy: -102.508 bonds (distance) P-C4' energy: -93.754 flat angles C4'-P-C4' energy: -122.223 flat angles P-C4'-P energy: -87.802 tors. eta vs tors. theta energy: -185.145 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: 2 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1998.181514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.181514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.860807 (E_RNA) where: Base-Base interactions energy: -1416.585 where: short stacking energy: -572.723 Base-Backbone interact. energy: 6.867 local terms energy: -599.142630 where: bonds (distance) C4'-P energy: -104.988 bonds (distance) P-C4' energy: -103.297 flat angles C4'-P-C4' energy: -119.921 flat angles P-C4'-P energy: -89.466 tors. eta vs tors. theta energy: -181.470 Dist. restrs. and SS energy: 10.679 (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: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1944.264440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.264440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.726065 (E_RNA) where: Base-Base interactions energy: -1365.170 where: short stacking energy: -566.176 Base-Backbone interact. energy: -0.510 local terms energy: -584.046446 where: bonds (distance) C4'-P energy: -105.944 bonds (distance) P-C4' energy: -92.770 flat angles C4'-P-C4' energy: -121.740 flat angles P-C4'-P energy: -79.166 tors. eta vs tors. theta energy: -184.426 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -1877.496821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.496821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.090277 (E_RNA) where: Base-Base interactions energy: -1338.111 where: short stacking energy: -556.115 Base-Backbone interact. energy: 0.078 local terms energy: -547.056519 where: bonds (distance) C4'-P energy: -78.864 bonds (distance) P-C4' energy: -83.291 flat angles C4'-P-C4' energy: -121.374 flat angles P-C4'-P energy: -82.850 tors. eta vs tors. theta energy: -180.678 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: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -1746.836774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.836774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.724624 (E_RNA) where: Base-Base interactions energy: -1261.838 where: short stacking energy: -496.524 Base-Backbone interact. energy: 2.820 local terms energy: -498.706929 where: bonds (distance) C4'-P energy: -96.572 bonds (distance) P-C4' energy: -80.984 flat angles C4'-P-C4' energy: -98.775 flat angles P-C4'-P energy: -72.678 tors. eta vs tors. theta energy: -149.697 Dist. restrs. and SS energy: 10.888 (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: 75 Temperature: 1.250000 Total energy: -1712.732168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.732168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.775234 (E_RNA) where: Base-Base interactions energy: -1241.668 where: short stacking energy: -503.809 Base-Backbone interact. energy: -1.093 local terms energy: -478.014242 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -88.011 flat angles C4'-P-C4' energy: -116.780 flat angles P-C4'-P energy: -68.428 tors. eta vs tors. theta energy: -157.252 Dist. restrs. and SS energy: 8.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -1532.411466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.411466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.739137 (E_RNA) where: Base-Base interactions energy: -1097.529 where: short stacking energy: -423.988 Base-Backbone interact. energy: -1.375 local terms energy: -451.835172 where: bonds (distance) C4'-P energy: -87.289 bonds (distance) P-C4' energy: -99.294 flat angles C4'-P-C4' energy: -93.059 flat angles P-C4'-P energy: -46.845 tors. eta vs tors. theta energy: -125.348 Dist. restrs. and SS energy: 18.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -1530.801416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.801416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.021829 (E_RNA) where: Base-Base interactions energy: -1088.225 where: short stacking energy: -438.460 Base-Backbone interact. energy: -0.777 local terms energy: -463.020145 where: bonds (distance) C4'-P energy: -97.451 bonds (distance) P-C4' energy: -74.260 flat angles C4'-P-C4' energy: -102.027 flat angles P-C4'-P energy: -58.593 tors. eta vs tors. theta energy: -130.688 Dist. restrs. and SS energy: 21.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -2106.560721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.560721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.781691 (E_RNA) where: Base-Base interactions energy: -1482.927 where: short stacking energy: -619.506 Base-Backbone interact. energy: -0.439 local terms energy: -628.415059 where: bonds (distance) C4'-P energy: -113.130 bonds (distance) P-C4' energy: -107.708 flat angles C4'-P-C4' energy: -127.256 flat angles P-C4'-P energy: -91.031 tors. eta vs tors. theta energy: -189.290 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -2067.671803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.671803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.428159 (E_RNA) where: Base-Base interactions energy: -1478.181 where: short stacking energy: -600.786 Base-Backbone interact. energy: 1.946 local terms energy: -598.193394 where: bonds (distance) C4'-P energy: -97.483 bonds (distance) P-C4' energy: -109.756 flat angles C4'-P-C4' energy: -121.157 flat angles P-C4'-P energy: -88.542 tors. eta vs tors. theta energy: -181.256 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -2045.417918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.417918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.880696 (E_RNA) where: Base-Base interactions energy: -1462.741 where: short stacking energy: -598.483 Base-Backbone interact. energy: 0.577 local terms energy: -590.716335 where: bonds (distance) C4'-P energy: -90.110 bonds (distance) P-C4' energy: -97.883 flat angles C4'-P-C4' energy: -132.211 flat angles P-C4'-P energy: -81.551 tors. eta vs tors. theta energy: -188.961 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1992.955191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.955191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.612727 (E_RNA) where: Base-Base interactions energy: -1416.452 where: short stacking energy: -571.177 Base-Backbone interact. energy: 2.456 local terms energy: -583.615973 where: bonds (distance) C4'-P energy: -96.909 bonds (distance) P-C4' energy: -91.587 flat angles C4'-P-C4' energy: -124.262 flat angles P-C4'-P energy: -80.786 tors. eta vs tors. theta energy: -190.071 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1927.427350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.427350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.956102 (E_RNA) where: Base-Base interactions energy: -1374.447 where: short stacking energy: -559.666 Base-Backbone interact. energy: 0.080 local terms energy: -557.589558 where: bonds (distance) C4'-P energy: -89.778 bonds (distance) P-C4' energy: -92.465 flat angles C4'-P-C4' energy: -115.490 flat angles P-C4'-P energy: -81.559 tors. eta vs tors. theta energy: -178.297 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -1880.555805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.555805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.962110 (E_RNA) where: Base-Base interactions energy: -1336.744 where: short stacking energy: -549.313 Base-Backbone interact. energy: 0.924 local terms energy: -551.141878 where: bonds (distance) C4'-P energy: -84.242 bonds (distance) P-C4' energy: -87.756 flat angles C4'-P-C4' energy: -119.695 flat angles P-C4'-P energy: -83.782 tors. eta vs tors. theta energy: -175.667 Dist. restrs. and SS energy: 6.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -1744.215765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.215765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.311247 (E_RNA) where: Base-Base interactions energy: -1257.819 where: short stacking energy: -509.304 Base-Backbone interact. energy: -2.097 local terms energy: -496.395332 where: bonds (distance) C4'-P energy: -88.626 bonds (distance) P-C4' energy: -82.948 flat angles C4'-P-C4' energy: -106.480 flat angles P-C4'-P energy: -67.967 tors. eta vs tors. theta energy: -150.373 Dist. restrs. and SS energy: 12.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -1694.255568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.255568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.244968 (E_RNA) where: Base-Base interactions energy: -1202.877 where: short stacking energy: -495.279 Base-Backbone interact. energy: 0.061 local terms energy: -502.428582 where: bonds (distance) C4'-P energy: -84.651 bonds (distance) P-C4' energy: -83.360 flat angles C4'-P-C4' energy: -113.318 flat angles P-C4'-P energy: -65.241 tors. eta vs tors. theta energy: -155.859 Dist. restrs. and SS energy: 10.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -1578.962214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.962214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.492772 (E_RNA) where: Base-Base interactions energy: -1138.485 where: short stacking energy: -434.746 Base-Backbone interact. energy: 0.558 local terms energy: -452.565612 where: bonds (distance) C4'-P energy: -89.433 bonds (distance) P-C4' energy: -65.073 flat angles C4'-P-C4' energy: -103.464 flat angles P-C4'-P energy: -55.989 tors. eta vs tors. theta energy: -138.607 Dist. restrs. and SS energy: 11.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -1574.356343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.356343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.973646 (E_RNA) where: Base-Base interactions energy: -1117.178 where: short stacking energy: -439.606 Base-Backbone interact. energy: -0.040 local terms energy: -468.756151 where: bonds (distance) C4'-P energy: -75.544 bonds (distance) P-C4' energy: -77.140 flat angles C4'-P-C4' energy: -99.645 flat angles P-C4'-P energy: -72.459 tors. eta vs tors. theta energy: -143.968 Dist. restrs. and SS energy: 11.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -2111.859455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.859455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.072979 (E_RNA) where: Base-Base interactions energy: -1503.068 where: short stacking energy: -601.642 Base-Backbone interact. energy: -0.942 local terms energy: -612.063033 where: bonds (distance) C4'-P energy: -109.595 bonds (distance) P-C4' energy: -101.582 flat angles C4'-P-C4' energy: -126.932 flat angles P-C4'-P energy: -91.225 tors. eta vs tors. theta energy: -182.729 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -2055.367798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.367798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.441307 (E_RNA) where: Base-Base interactions energy: -1472.413 where: short stacking energy: -599.578 Base-Backbone interact. energy: -1.628 local terms energy: -585.400397 where: bonds (distance) C4'-P energy: -95.453 bonds (distance) P-C4' energy: -101.255 flat angles C4'-P-C4' energy: -129.080 flat angles P-C4'-P energy: -78.046 tors. eta vs tors. theta energy: -181.567 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -2027.172561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.172561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.294215 (E_RNA) where: Base-Base interactions energy: -1453.726 where: short stacking energy: -588.167 Base-Backbone interact. energy: 1.874 local terms energy: -584.441905 where: bonds (distance) C4'-P energy: -95.850 bonds (distance) P-C4' energy: -105.445 flat angles C4'-P-C4' energy: -118.763 flat angles P-C4'-P energy: -68.718 tors. eta vs tors. theta energy: -195.666 Dist. restrs. and SS energy: 9.122 (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: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -1980.647386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.647386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.826829 (E_RNA) where: Base-Base interactions energy: -1409.982 where: short stacking energy: -580.450 Base-Backbone interact. energy: 0.012 local terms energy: -574.856741 where: bonds (distance) C4'-P energy: -100.506 bonds (distance) P-C4' energy: -101.754 flat angles C4'-P-C4' energy: -118.892 flat angles P-C4'-P energy: -71.327 tors. eta vs tors. theta energy: -182.378 Dist. restrs. and SS energy: 4.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -1943.659617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.659617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.384341 (E_RNA) where: Base-Base interactions energy: -1397.249 where: short stacking energy: -565.700 Base-Backbone interact. energy: -1.862 local terms energy: -550.272855 where: bonds (distance) C4'-P energy: -83.291 bonds (distance) P-C4' energy: -98.249 flat angles C4'-P-C4' energy: -120.672 flat angles P-C4'-P energy: -66.999 tors. eta vs tors. theta energy: -181.062 Dist. restrs. and SS energy: 5.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -1775.337176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.337176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.839495 (E_RNA) where: Base-Base interactions energy: -1239.460 where: short stacking energy: -504.758 Base-Backbone interact. energy: -2.672 local terms energy: -543.707107 where: bonds (distance) C4'-P energy: -107.182 bonds (distance) P-C4' energy: -89.569 flat angles C4'-P-C4' energy: -114.663 flat angles P-C4'-P energy: -71.235 tors. eta vs tors. theta energy: -161.058 Dist. restrs. and SS energy: 10.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -1839.522134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.522134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.665049 (E_RNA) where: Base-Base interactions energy: -1313.516 where: short stacking energy: -541.859 Base-Backbone interact. energy: 0.673 local terms energy: -533.821632 where: bonds (distance) C4'-P energy: -75.599 bonds (distance) P-C4' energy: -84.774 flat angles C4'-P-C4' energy: -110.755 flat angles P-C4'-P energy: -80.515 tors. eta vs tors. theta energy: -182.177 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -1738.442325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.442325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.454672 (E_RNA) where: Base-Base interactions energy: -1258.783 where: short stacking energy: -508.037 Base-Backbone interact. energy: 1.945 local terms energy: -492.617032 where: bonds (distance) C4'-P energy: -80.530 bonds (distance) P-C4' energy: -97.578 flat angles C4'-P-C4' energy: -105.771 flat angles P-C4'-P energy: -51.811 tors. eta vs tors. theta energy: -156.927 Dist. restrs. and SS energy: 11.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -1593.297951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.297951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.183681 (E_RNA) where: Base-Base interactions energy: -1143.361 where: short stacking energy: -451.914 Base-Backbone interact. energy: 1.739 local terms energy: -464.561125 where: bonds (distance) C4'-P energy: -84.205 bonds (distance) P-C4' energy: -73.254 flat angles C4'-P-C4' energy: -108.849 flat angles P-C4'-P energy: -59.765 tors. eta vs tors. theta energy: -138.489 Dist. restrs. and SS energy: 12.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -1469.633743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1469.633743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.791502 (E_RNA) where: Base-Base interactions energy: -1038.652 where: short stacking energy: -383.489 Base-Backbone interact. energy: 0.151 local terms energy: -453.291078 where: bonds (distance) C4'-P energy: -91.814 bonds (distance) P-C4' energy: -89.407 flat angles C4'-P-C4' energy: -103.229 flat angles P-C4'-P energy: -55.740 tors. eta vs tors. theta energy: -113.100 Dist. restrs. and SS energy: 22.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -2095.690459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.690459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.830648 (E_RNA) where: Base-Base interactions energy: -1500.455 where: short stacking energy: -609.873 Base-Backbone interact. energy: -1.624 local terms energy: -597.751939 where: bonds (distance) C4'-P energy: -95.476 bonds (distance) P-C4' energy: -95.086 flat angles C4'-P-C4' energy: -127.769 flat angles P-C4'-P energy: -86.633 tors. eta vs tors. theta energy: -192.788 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: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -2051.191503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.191503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.146071 (E_RNA) where: Base-Base interactions energy: -1469.606 where: short stacking energy: -591.391 Base-Backbone interact. energy: -1.169 local terms energy: -584.370608 where: bonds (distance) C4'-P energy: -92.042 bonds (distance) P-C4' energy: -99.927 flat angles C4'-P-C4' energy: -124.191 flat angles P-C4'-P energy: -87.267 tors. eta vs tors. theta energy: -180.944 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -2026.820544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.820544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.741632 (E_RNA) where: Base-Base interactions energy: -1437.784 where: short stacking energy: -582.319 Base-Backbone interact. energy: -0.574 local terms energy: -594.383361 where: bonds (distance) C4'-P energy: -103.798 bonds (distance) P-C4' energy: -101.588 flat angles C4'-P-C4' energy: -123.026 flat angles P-C4'-P energy: -81.405 tors. eta vs tors. theta energy: -184.567 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -1987.375786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.375786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.786314 (E_RNA) where: Base-Base interactions energy: -1425.321 where: short stacking energy: -584.103 Base-Backbone interact. energy: -2.683 local terms energy: -564.782646 where: bonds (distance) C4'-P energy: -96.347 bonds (distance) P-C4' energy: -93.376 flat angles C4'-P-C4' energy: -122.509 flat angles P-C4'-P energy: -76.663 tors. eta vs tors. theta energy: -175.889 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1962.587125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.587125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.374508 (E_RNA) where: Base-Base interactions energy: -1397.127 where: short stacking energy: -562.462 Base-Backbone interact. energy: -0.897 local terms energy: -573.350564 where: bonds (distance) C4'-P energy: -96.108 bonds (distance) P-C4' energy: -101.384 flat angles C4'-P-C4' energy: -120.724 flat angles P-C4'-P energy: -81.401 tors. eta vs tors. theta energy: -173.733 Dist. restrs. and SS energy: 8.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -1782.581826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.581826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.573132 (E_RNA) where: Base-Base interactions energy: -1257.121 where: short stacking energy: -502.122 Base-Backbone interact. energy: -0.981 local terms energy: -534.471075 where: bonds (distance) C4'-P energy: -97.089 bonds (distance) P-C4' energy: -99.390 flat angles C4'-P-C4' energy: -111.562 flat angles P-C4'-P energy: -75.116 tors. eta vs tors. theta energy: -151.314 Dist. restrs. and SS energy: 9.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -1841.453524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.453524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.961888 (E_RNA) where: Base-Base interactions energy: -1317.948 where: short stacking energy: -566.504 Base-Backbone interact. energy: 0.571 local terms energy: -530.585246 where: bonds (distance) C4'-P energy: -76.375 bonds (distance) P-C4' energy: -91.556 flat angles C4'-P-C4' energy: -114.641 flat angles P-C4'-P energy: -72.308 tors. eta vs tors. theta energy: -175.704 Dist. restrs. and SS energy: 6.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -1720.166383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.166383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.518915 (E_RNA) where: Base-Base interactions energy: -1216.548 where: short stacking energy: -489.910 Base-Backbone interact. energy: -0.864 local terms energy: -515.107256 where: bonds (distance) C4'-P energy: -80.864 bonds (distance) P-C4' energy: -103.015 flat angles C4'-P-C4' energy: -106.835 flat angles P-C4'-P energy: -72.476 tors. eta vs tors. theta energy: -151.917 Dist. restrs. and SS energy: 12.353 (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: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -1512.182706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.182706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.951342 (E_RNA) where: Base-Base interactions energy: -1105.267 where: short stacking energy: -433.308 Base-Backbone interact. energy: 0.931 local terms energy: -421.614885 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -84.577 flat angles C4'-P-C4' energy: -89.849 flat angles P-C4'-P energy: -56.186 tors. eta vs tors. theta energy: -120.649 Dist. restrs. and SS energy: 13.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -1556.632574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1556.632574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.258381 (E_RNA) where: Base-Base interactions energy: -1115.023 where: short stacking energy: -433.649 Base-Backbone interact. energy: -1.044 local terms energy: -456.191345 where: bonds (distance) C4'-P energy: -88.894 bonds (distance) P-C4' energy: -74.621 flat angles C4'-P-C4' energy: -88.475 flat angles P-C4'-P energy: -74.548 tors. eta vs tors. theta energy: -129.654 Dist. restrs. and SS energy: 15.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -2116.556181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.556181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.637707 (E_RNA) where: Base-Base interactions energy: -1510.834 where: short stacking energy: -624.411 Base-Backbone interact. energy: -1.252 local terms energy: -608.551904 where: bonds (distance) C4'-P energy: -89.153 bonds (distance) P-C4' energy: -113.665 flat angles C4'-P-C4' energy: -117.553 flat angles P-C4'-P energy: -95.364 tors. eta vs tors. theta energy: -192.817 Dist. restrs. and SS energy: 4.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -2056.995559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.995559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.384622 (E_RNA) where: Base-Base interactions energy: -1472.936 where: short stacking energy: -585.343 Base-Backbone interact. energy: -0.941 local terms energy: -586.507154 where: bonds (distance) C4'-P energy: -94.091 bonds (distance) P-C4' energy: -103.786 flat angles C4'-P-C4' energy: -122.702 flat angles P-C4'-P energy: -90.425 tors. eta vs tors. theta energy: -175.503 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -2023.080481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.080481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.686197 (E_RNA) where: Base-Base interactions energy: -1436.047 where: short stacking energy: -577.724 Base-Backbone interact. energy: -1.704 local terms energy: -592.935358 where: bonds (distance) C4'-P energy: -100.279 bonds (distance) P-C4' energy: -98.023 flat angles C4'-P-C4' energy: -126.102 flat angles P-C4'-P energy: -83.484 tors. eta vs tors. theta energy: -185.047 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1992.701425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.701425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.005445 (E_RNA) where: Base-Base interactions energy: -1435.514 where: short stacking energy: -581.873 Base-Backbone interact. energy: -0.510 local terms energy: -560.981466 where: bonds (distance) C4'-P energy: -84.958 bonds (distance) P-C4' energy: -103.780 flat angles C4'-P-C4' energy: -119.545 flat angles P-C4'-P energy: -66.930 tors. eta vs tors. theta energy: -185.768 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1920.561173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.561173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.099143 (E_RNA) where: Base-Base interactions energy: -1370.868 where: short stacking energy: -538.286 Base-Backbone interact. energy: 0.002 local terms energy: -553.233767 where: bonds (distance) C4'-P energy: -96.674 bonds (distance) P-C4' energy: -82.595 flat angles C4'-P-C4' energy: -110.986 flat angles P-C4'-P energy: -81.088 tors. eta vs tors. theta energy: -181.890 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: 6, replica: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -1866.560778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.560778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.365136 (E_RNA) where: Base-Base interactions energy: -1329.661 where: short stacking energy: -543.222 Base-Backbone interact. energy: -0.410 local terms energy: -541.294548 where: bonds (distance) C4'-P energy: -78.512 bonds (distance) P-C4' energy: -91.410 flat angles C4'-P-C4' energy: -117.079 flat angles P-C4'-P energy: -73.954 tors. eta vs tors. theta energy: -180.340 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -1730.746950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.746950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.499074 (E_RNA) where: Base-Base interactions energy: -1226.518 where: short stacking energy: -481.814 Base-Backbone interact. energy: -0.999 local terms energy: -509.982738 where: bonds (distance) C4'-P energy: -81.283 bonds (distance) P-C4' energy: -93.284 flat angles C4'-P-C4' energy: -119.826 flat angles P-C4'-P energy: -63.333 tors. eta vs tors. theta energy: -152.257 Dist. restrs. and SS energy: 6.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -1674.556926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.556926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.591365 (E_RNA) where: Base-Base interactions energy: -1201.397 where: short stacking energy: -468.508 Base-Backbone interact. energy: 0.527 local terms energy: -487.720983 where: bonds (distance) C4'-P energy: -77.253 bonds (distance) P-C4' energy: -82.713 flat angles C4'-P-C4' energy: -107.324 flat angles P-C4'-P energy: -67.372 tors. eta vs tors. theta energy: -153.058 Dist. restrs. and SS energy: 14.034 (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: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -1565.530778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.530778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.492679 (E_RNA) where: Base-Base interactions energy: -1123.494 where: short stacking energy: -442.327 Base-Backbone interact. energy: -0.918 local terms energy: -456.080417 where: bonds (distance) C4'-P energy: -79.267 bonds (distance) P-C4' energy: -92.534 flat angles C4'-P-C4' energy: -98.458 flat angles P-C4'-P energy: -52.249 tors. eta vs tors. theta energy: -133.572 Dist. restrs. and SS energy: 14.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -1558.301521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.301521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.818460 (E_RNA) where: Base-Base interactions energy: -1118.776 where: short stacking energy: -431.337 Base-Backbone interact. energy: -0.355 local terms energy: -455.687815 where: bonds (distance) C4'-P energy: -80.855 bonds (distance) P-C4' energy: -93.021 flat angles C4'-P-C4' energy: -91.714 flat angles P-C4'-P energy: -57.500 tors. eta vs tors. theta energy: -132.598 Dist. restrs. and SS energy: 16.517 (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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -2091.046208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.046208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.761745 (E_RNA) where: Base-Base interactions energy: -1476.392 where: short stacking energy: -596.483 Base-Backbone interact. energy: -0.793 local terms energy: -618.576121 where: bonds (distance) C4'-P energy: -99.560 bonds (distance) P-C4' energy: -106.532 flat angles C4'-P-C4' energy: -128.532 flat angles P-C4'-P energy: -88.502 tors. eta vs tors. theta energy: -195.449 Dist. restrs. and SS energy: 4.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -2069.235548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.235548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.644182 (E_RNA) where: Base-Base interactions energy: -1460.068 where: short stacking energy: -593.254 Base-Backbone interact. energy: -0.450 local terms energy: -613.125446 where: bonds (distance) C4'-P energy: -108.345 bonds (distance) P-C4' energy: -97.915 flat angles C4'-P-C4' energy: -126.421 flat angles P-C4'-P energy: -92.386 tors. eta vs tors. theta energy: -188.059 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -2015.813271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.813271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.317093 (E_RNA) where: Base-Base interactions energy: -1454.474 where: short stacking energy: -593.231 Base-Backbone interact. energy: -1.269 local terms energy: -563.574153 where: bonds (distance) C4'-P energy: -93.958 bonds (distance) P-C4' energy: -91.358 flat angles C4'-P-C4' energy: -115.283 flat angles P-C4'-P energy: -77.008 tors. eta vs tors. theta energy: -185.967 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: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1973.637836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.637836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.283171 (E_RNA) where: Base-Base interactions energy: -1419.788 where: short stacking energy: -574.226 Base-Backbone interact. energy: 1.305 local terms energy: -561.799826 where: bonds (distance) C4'-P energy: -97.535 bonds (distance) P-C4' energy: -89.755 flat angles C4'-P-C4' energy: -119.953 flat angles P-C4'-P energy: -69.734 tors. eta vs tors. theta energy: -184.822 Dist. restrs. and SS energy: 6.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1935.495613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.495613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.271711 (E_RNA) where: Base-Base interactions energy: -1374.493 where: short stacking energy: -577.933 Base-Backbone interact. energy: 0.225 local terms energy: -566.004478 where: bonds (distance) C4'-P energy: -85.871 bonds (distance) P-C4' energy: -89.940 flat angles C4'-P-C4' energy: -114.488 flat angles P-C4'-P energy: -85.258 tors. eta vs tors. theta energy: -190.447 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -1863.794461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.794461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.556746 (E_RNA) where: Base-Base interactions energy: -1331.146 where: short stacking energy: -519.160 Base-Backbone interact. energy: -0.838 local terms energy: -537.572732 where: bonds (distance) C4'-P energy: -85.520 bonds (distance) P-C4' energy: -86.423 flat angles C4'-P-C4' energy: -114.629 flat angles P-C4'-P energy: -73.575 tors. eta vs tors. theta energy: -177.425 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -1806.596643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.596643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.981172 (E_RNA) where: Base-Base interactions energy: -1292.875 where: short stacking energy: -516.458 Base-Backbone interact. energy: -0.579 local terms energy: -520.526909 where: bonds (distance) C4'-P energy: -93.125 bonds (distance) P-C4' energy: -94.658 flat angles C4'-P-C4' energy: -96.166 flat angles P-C4'-P energy: -68.376 tors. eta vs tors. theta energy: -168.203 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -1691.521372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.521372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.013855 (E_RNA) where: Base-Base interactions energy: -1234.837 where: short stacking energy: -496.622 Base-Backbone interact. energy: 2.310 local terms energy: -470.487127 where: bonds (distance) C4'-P energy: -67.204 bonds (distance) P-C4' energy: -100.279 flat angles C4'-P-C4' energy: -98.867 flat angles P-C4'-P energy: -61.777 tors. eta vs tors. theta energy: -142.360 Dist. restrs. and SS energy: 11.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -1566.902518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.902518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.197380 (E_RNA) where: Base-Base interactions energy: -1140.477 where: short stacking energy: -438.378 Base-Backbone interact. energy: -0.246 local terms energy: -446.475184 where: bonds (distance) C4'-P energy: -84.520 bonds (distance) P-C4' energy: -86.349 flat angles C4'-P-C4' energy: -82.470 flat angles P-C4'-P energy: -64.170 tors. eta vs tors. theta energy: -128.967 Dist. restrs. and SS energy: 20.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -1576.306572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.306572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.201859 (E_RNA) where: Base-Base interactions energy: -1155.895 where: short stacking energy: -455.301 Base-Backbone interact. energy: 1.891 local terms energy: -438.198087 where: bonds (distance) C4'-P energy: -68.574 bonds (distance) P-C4' energy: -86.636 flat angles C4'-P-C4' energy: -88.009 flat angles P-C4'-P energy: -62.897 tors. eta vs tors. theta energy: -132.081 Dist. restrs. and SS energy: 15.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -2090.483323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.483323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.650785 (E_RNA) where: Base-Base interactions energy: -1474.178 where: short stacking energy: -601.694 Base-Backbone interact. energy: -0.775 local terms energy: -620.697364 where: bonds (distance) C4'-P energy: -101.725 bonds (distance) P-C4' energy: -110.685 flat angles C4'-P-C4' energy: -126.383 flat angles P-C4'-P energy: -92.561 tors. eta vs tors. theta energy: -189.344 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -2060.104261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.104261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.923974 (E_RNA) where: Base-Base interactions energy: -1462.971 where: short stacking energy: -607.779 Base-Backbone interact. energy: -0.201 local terms energy: -600.752536 where: bonds (distance) C4'-P energy: -98.134 bonds (distance) P-C4' energy: -105.312 flat angles C4'-P-C4' energy: -122.283 flat angles P-C4'-P energy: -90.857 tors. eta vs tors. theta energy: -184.168 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -2015.309604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.309604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.924489 (E_RNA) where: Base-Base interactions energy: -1441.949 where: short stacking energy: -568.951 Base-Backbone interact. energy: 3.747 local terms energy: -581.722959 where: bonds (distance) C4'-P energy: -114.917 bonds (distance) P-C4' energy: -89.992 flat angles C4'-P-C4' energy: -111.724 flat angles P-C4'-P energy: -79.974 tors. eta vs tors. theta energy: -185.116 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: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1990.629785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.629785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.002357 (E_RNA) where: Base-Base interactions energy: -1442.505 where: short stacking energy: -582.948 Base-Backbone interact. energy: 0.613 local terms energy: -557.110330 where: bonds (distance) C4'-P energy: -100.972 bonds (distance) P-C4' energy: -84.525 flat angles C4'-P-C4' energy: -114.045 flat angles P-C4'-P energy: -70.326 tors. eta vs tors. theta energy: -187.243 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: 5, replica: 10 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1908.814612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.814612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.585978 (E_RNA) where: Base-Base interactions energy: -1369.791 where: short stacking energy: -544.188 Base-Backbone interact. energy: -0.171 local terms energy: -543.624546 where: bonds (distance) C4'-P energy: -83.660 bonds (distance) P-C4' energy: -96.996 flat angles C4'-P-C4' energy: -116.237 flat angles P-C4'-P energy: -70.655 tors. eta vs tors. theta energy: -176.077 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -1898.682745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.682745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.948792 (E_RNA) where: Base-Base interactions energy: -1359.303 where: short stacking energy: -553.037 Base-Backbone interact. energy: 1.274 local terms energy: -545.919724 where: bonds (distance) C4'-P energy: -86.172 bonds (distance) P-C4' energy: -84.328 flat angles C4'-P-C4' energy: -117.665 flat angles P-C4'-P energy: -77.679 tors. eta vs tors. theta energy: -180.076 Dist. restrs. and SS energy: 5.266 (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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -1747.914099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.914099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.184160 (E_RNA) where: Base-Base interactions energy: -1257.252 where: short stacking energy: -485.393 Base-Backbone interact. energy: -1.113 local terms energy: -496.819633 where: bonds (distance) C4'-P energy: -81.490 bonds (distance) P-C4' energy: -92.027 flat angles C4'-P-C4' energy: -104.842 flat angles P-C4'-P energy: -70.660 tors. eta vs tors. theta energy: -147.801 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -1702.245569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.245569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.056687 (E_RNA) where: Base-Base interactions energy: -1205.487 where: short stacking energy: -484.237 Base-Backbone interact. energy: 0.840 local terms energy: -507.409576 where: bonds (distance) C4'-P energy: -80.313 bonds (distance) P-C4' energy: -89.234 flat angles C4'-P-C4' energy: -116.673 flat angles P-C4'-P energy: -77.454 tors. eta vs tors. theta energy: -143.736 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -1569.366268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.366268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.648518 (E_RNA) where: Base-Base interactions energy: -1128.173 where: short stacking energy: -437.783 Base-Backbone interact. energy: -0.838 local terms energy: -454.637587 where: bonds (distance) C4'-P energy: -83.491 bonds (distance) P-C4' energy: -74.017 flat angles C4'-P-C4' energy: -105.596 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -139.996 Dist. restrs. and SS energy: 14.282 (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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -1552.955958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.955958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.333788 (E_RNA) where: Base-Base interactions energy: -1111.218 where: short stacking energy: -440.686 Base-Backbone interact. energy: 0.464 local terms energy: -453.579889 where: bonds (distance) C4'-P energy: -79.603 bonds (distance) P-C4' energy: -84.335 flat angles C4'-P-C4' energy: -92.868 flat angles P-C4'-P energy: -57.860 tors. eta vs tors. theta energy: -138.913 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: 9 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -2110.365161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.365161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.690247 (E_RNA) where: Base-Base interactions energy: -1503.308 where: short stacking energy: -613.880 Base-Backbone interact. energy: 0.938 local terms energy: -612.320324 where: bonds (distance) C4'-P energy: -104.463 bonds (distance) P-C4' energy: -95.825 flat angles C4'-P-C4' energy: -127.980 flat angles P-C4'-P energy: -89.921 tors. eta vs tors. theta energy: -194.131 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -2074.437084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.437084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.196850 (E_RNA) where: Base-Base interactions energy: -1457.506 where: short stacking energy: -590.501 Base-Backbone interact. energy: -0.376 local terms energy: -620.314631 where: bonds (distance) C4'-P energy: -112.863 bonds (distance) P-C4' energy: -110.142 flat angles C4'-P-C4' energy: -127.409 flat angles P-C4'-P energy: -88.017 tors. eta vs tors. theta energy: -181.883 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1992.410284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.410284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.413266 (E_RNA) where: Base-Base interactions energy: -1444.556 where: short stacking energy: -580.134 Base-Backbone interact. energy: -1.456 local terms energy: -552.401395 where: bonds (distance) C4'-P energy: -90.879 bonds (distance) P-C4' energy: -89.965 flat angles C4'-P-C4' energy: -122.810 flat angles P-C4'-P energy: -66.018 tors. eta vs tors. theta energy: -182.730 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1987.347348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.347348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.289339 (E_RNA) where: Base-Base interactions energy: -1406.523 where: short stacking energy: -580.780 Base-Backbone interact. energy: -1.256 local terms energy: -585.509862 where: bonds (distance) C4'-P energy: -91.409 bonds (distance) P-C4' energy: -100.302 flat angles C4'-P-C4' energy: -120.730 flat angles P-C4'-P energy: -85.392 tors. eta vs tors. theta energy: -187.678 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -1934.051904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.051904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.015613 (E_RNA) where: Base-Base interactions energy: -1396.075 where: short stacking energy: -584.005 Base-Backbone interact. energy: -1.794 local terms energy: -542.146348 where: bonds (distance) C4'-P energy: -87.650 bonds (distance) P-C4' energy: -89.335 flat angles C4'-P-C4' energy: -116.090 flat angles P-C4'-P energy: -76.310 tors. eta vs tors. theta energy: -172.762 Dist. restrs. and SS energy: 5.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -1904.508258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.508258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.952065 (E_RNA) where: Base-Base interactions energy: -1356.107 where: short stacking energy: -563.697 Base-Backbone interact. energy: 3.525 local terms energy: -556.369720 where: bonds (distance) C4'-P energy: -98.674 bonds (distance) P-C4' energy: -85.602 flat angles C4'-P-C4' energy: -116.914 flat angles P-C4'-P energy: -77.741 tors. eta vs tors. theta energy: -177.439 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: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -1756.128725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.128725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.483323 (E_RNA) where: Base-Base interactions energy: -1266.194 where: short stacking energy: -509.374 Base-Backbone interact. energy: 0.675 local terms energy: -502.963563 where: bonds (distance) C4'-P energy: -80.279 bonds (distance) P-C4' energy: -96.234 flat angles C4'-P-C4' energy: -108.103 flat angles P-C4'-P energy: -59.234 tors. eta vs tors. theta energy: -159.114 Dist. restrs. and SS energy: 12.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -1722.361902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.361902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.315698 (E_RNA) where: Base-Base interactions energy: -1227.296 where: short stacking energy: -497.848 Base-Backbone interact. energy: -0.919 local terms energy: -506.100188 where: bonds (distance) C4'-P energy: -97.009 bonds (distance) P-C4' energy: -87.430 flat angles C4'-P-C4' energy: -103.928 flat angles P-C4'-P energy: -62.218 tors. eta vs tors. theta energy: -155.516 Dist. restrs. and SS energy: 11.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -1576.399853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.399853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.925200 (E_RNA) where: Base-Base interactions energy: -1113.811 where: short stacking energy: -427.140 Base-Backbone interact. energy: -0.911 local terms energy: -477.202530 where: bonds (distance) C4'-P energy: -84.030 bonds (distance) P-C4' energy: -89.548 flat angles C4'-P-C4' energy: -93.899 flat angles P-C4'-P energy: -68.794 tors. eta vs tors. theta energy: -140.931 Dist. restrs. and SS energy: 15.525 (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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -1498.877454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1498.877454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.986033 (E_RNA) where: Base-Base interactions energy: -1098.483 where: short stacking energy: -410.448 Base-Backbone interact. energy: -0.280 local terms energy: -414.223044 where: bonds (distance) C4'-P energy: -90.578 bonds (distance) P-C4' energy: -84.404 flat angles C4'-P-C4' energy: -90.302 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -116.586 Dist. restrs. and SS energy: 14.109 (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: 9 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -2072.431661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.431661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.918927 (E_RNA) where: Base-Base interactions energy: -1480.116 where: short stacking energy: -593.286 Base-Backbone interact. energy: -1.965 local terms energy: -594.838129 where: bonds (distance) C4'-P energy: -101.584 bonds (distance) P-C4' energy: -102.770 flat angles C4'-P-C4' energy: -129.190 flat angles P-C4'-P energy: -75.370 tors. eta vs tors. theta energy: -185.924 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: 2, replica: 8 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -2070.189416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.189416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.233146 (E_RNA) where: Base-Base interactions energy: -1473.581 where: short stacking energy: -608.737 Base-Backbone interact. energy: -0.457 local terms energy: -601.195721 where: bonds (distance) C4'-P energy: -97.361 bonds (distance) P-C4' energy: -107.593 flat angles C4'-P-C4' energy: -114.654 flat angles P-C4'-P energy: -89.801 tors. eta vs tors. theta energy: -191.787 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1998.344828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.344828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.529837 (E_RNA) where: Base-Base interactions energy: -1419.342 where: short stacking energy: -567.080 Base-Backbone interact. energy: 0.235 local terms energy: -588.422915 where: bonds (distance) C4'-P energy: -97.744 bonds (distance) P-C4' energy: -104.890 flat angles C4'-P-C4' energy: -126.294 flat angles P-C4'-P energy: -78.572 tors. eta vs tors. theta energy: -180.923 Dist. restrs. and SS energy: 9.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1953.125523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.125523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.160459 (E_RNA) where: Base-Base interactions energy: -1373.470 where: short stacking energy: -558.492 Base-Backbone interact. energy: -0.374 local terms energy: -585.315701 where: bonds (distance) C4'-P energy: -99.412 bonds (distance) P-C4' energy: -105.090 flat angles C4'-P-C4' energy: -111.513 flat angles P-C4'-P energy: -82.992 tors. eta vs tors. theta energy: -186.308 Dist. restrs. and SS energy: 6.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -1919.568610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.568610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.550742 (E_RNA) where: Base-Base interactions energy: -1386.941 where: short stacking energy: -576.463 Base-Backbone interact. energy: -0.375 local terms energy: -537.234812 where: bonds (distance) C4'-P energy: -89.173 bonds (distance) P-C4' energy: -96.429 flat angles C4'-P-C4' energy: -111.658 flat angles P-C4'-P energy: -64.639 tors. eta vs tors. theta energy: -175.337 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -1875.989941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.989941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.594484 (E_RNA) where: Base-Base interactions energy: -1334.471 where: short stacking energy: -556.912 Base-Backbone interact. energy: -2.371 local terms energy: -545.752681 where: bonds (distance) C4'-P energy: -98.951 bonds (distance) P-C4' energy: -82.281 flat angles C4'-P-C4' energy: -117.669 flat angles P-C4'-P energy: -72.433 tors. eta vs tors. theta energy: -174.419 Dist. restrs. and SS energy: 6.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -1760.360363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.360363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.107716 (E_RNA) where: Base-Base interactions energy: -1254.806 where: short stacking energy: -504.269 Base-Backbone interact. energy: 0.607 local terms energy: -521.908487 where: bonds (distance) C4'-P energy: -95.617 bonds (distance) P-C4' energy: -92.767 flat angles C4'-P-C4' energy: -104.727 flat angles P-C4'-P energy: -70.042 tors. eta vs tors. theta energy: -158.756 Dist. restrs. and SS energy: 15.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -1722.367577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.367577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.834719 (E_RNA) where: Base-Base interactions energy: -1262.110 where: short stacking energy: -509.872 Base-Backbone interact. energy: 4.887 local terms energy: -472.612141 where: bonds (distance) C4'-P energy: -75.058 bonds (distance) P-C4' energy: -73.245 flat angles C4'-P-C4' energy: -101.250 flat angles P-C4'-P energy: -72.765 tors. eta vs tors. theta energy: -150.295 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -1597.326513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.326513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.019852 (E_RNA) where: Base-Base interactions energy: -1162.674 where: short stacking energy: -459.035 Base-Backbone interact. energy: -0.137 local terms energy: -448.209639 where: bonds (distance) C4'-P energy: -80.021 bonds (distance) P-C4' energy: -62.902 flat angles C4'-P-C4' energy: -100.697 flat angles P-C4'-P energy: -62.564 tors. eta vs tors. theta energy: -142.025 Dist. restrs. and SS energy: 13.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -1488.071152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.071152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.650400 (E_RNA) where: Base-Base interactions energy: -1088.910 where: short stacking energy: -444.674 Base-Backbone interact. energy: -0.390 local terms energy: -421.350119 where: bonds (distance) C4'-P energy: -90.373 bonds (distance) P-C4' energy: -75.810 flat angles C4'-P-C4' energy: -87.976 flat angles P-C4'-P energy: -56.109 tors. eta vs tors. theta energy: -111.082 Dist. restrs. and SS energy: 22.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -2089.919792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.919792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.623424 (E_RNA) where: Base-Base interactions energy: -1480.559 where: short stacking energy: -607.606 Base-Backbone interact. energy: -1.887 local terms energy: -611.177068 where: bonds (distance) C4'-P energy: -107.410 bonds (distance) P-C4' energy: -96.473 flat angles C4'-P-C4' energy: -124.773 flat angles P-C4'-P energy: -91.095 tors. eta vs tors. theta energy: -191.426 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -2045.575481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.575481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.148819 (E_RNA) where: Base-Base interactions energy: -1451.916 where: short stacking energy: -592.964 Base-Backbone interact. energy: -1.510 local terms energy: -596.723682 where: bonds (distance) C4'-P energy: -101.900 bonds (distance) P-C4' energy: -92.884 flat angles C4'-P-C4' energy: -120.194 flat angles P-C4'-P energy: -90.432 tors. eta vs tors. theta energy: -191.315 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1986.652020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.652020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.625068 (E_RNA) where: Base-Base interactions energy: -1444.142 where: short stacking energy: -592.876 Base-Backbone interact. energy: 1.513 local terms energy: -547.995832 where: bonds (distance) C4'-P energy: -77.634 bonds (distance) P-C4' energy: -85.865 flat angles C4'-P-C4' energy: -117.079 flat angles P-C4'-P energy: -81.333 tors. eta vs tors. theta energy: -186.085 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1988.973725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.973725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.679086 (E_RNA) where: Base-Base interactions energy: -1418.842 where: short stacking energy: -575.185 Base-Backbone interact. energy: -0.752 local terms energy: -575.085239 where: bonds (distance) C4'-P energy: -99.620 bonds (distance) P-C4' energy: -107.781 flat angles C4'-P-C4' energy: -110.336 flat angles P-C4'-P energy: -79.143 tors. eta vs tors. theta energy: -178.206 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -1920.906092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.906092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.529085 (E_RNA) where: Base-Base interactions energy: -1383.471 where: short stacking energy: -565.665 Base-Backbone interact. energy: -0.327 local terms energy: -541.730723 where: bonds (distance) C4'-P energy: -89.404 bonds (distance) P-C4' energy: -89.699 flat angles C4'-P-C4' energy: -109.233 flat angles P-C4'-P energy: -77.573 tors. eta vs tors. theta energy: -175.822 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: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -1901.124573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.124573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.780133 (E_RNA) where: Base-Base interactions energy: -1367.545 where: short stacking energy: -549.681 Base-Backbone interact. energy: -0.717 local terms energy: -538.517868 where: bonds (distance) C4'-P energy: -80.836 bonds (distance) P-C4' energy: -97.229 flat angles C4'-P-C4' energy: -115.662 flat angles P-C4'-P energy: -72.782 tors. eta vs tors. theta energy: -172.008 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -1773.388898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.388898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.405258 (E_RNA) where: Base-Base interactions energy: -1286.555 where: short stacking energy: -514.360 Base-Backbone interact. energy: -0.594 local terms energy: -494.256031 where: bonds (distance) C4'-P energy: -87.846 bonds (distance) P-C4' energy: -80.811 flat angles C4'-P-C4' energy: -105.541 flat angles P-C4'-P energy: -60.529 tors. eta vs tors. theta energy: -159.529 Dist. restrs. and SS energy: 8.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -1726.280496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.280496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.001254 (E_RNA) where: Base-Base interactions energy: -1246.027 where: short stacking energy: -482.899 Base-Backbone interact. energy: -2.059 local terms energy: -487.915318 where: bonds (distance) C4'-P energy: -79.387 bonds (distance) P-C4' energy: -69.178 flat angles C4'-P-C4' energy: -98.772 flat angles P-C4'-P energy: -81.547 tors. eta vs tors. theta energy: -159.030 Dist. restrs. and SS energy: 9.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -1606.875059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.875059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.046444 (E_RNA) where: Base-Base interactions energy: -1169.791 where: short stacking energy: -456.657 Base-Backbone interact. energy: 2.726 local terms energy: -454.981784 where: bonds (distance) C4'-P energy: -82.450 bonds (distance) P-C4' energy: -72.198 flat angles C4'-P-C4' energy: -96.759 flat angles P-C4'-P energy: -63.304 tors. eta vs tors. theta energy: -140.271 Dist. restrs. and SS energy: 15.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -1506.187534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.187534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.056314 (E_RNA) where: Base-Base interactions energy: -1073.655 where: short stacking energy: -422.141 Base-Backbone interact. energy: 1.007 local terms energy: -451.408187 where: bonds (distance) C4'-P energy: -73.105 bonds (distance) P-C4' energy: -88.298 flat angles C4'-P-C4' energy: -102.321 flat angles P-C4'-P energy: -64.510 tors. eta vs tors. theta energy: -123.174 Dist. restrs. and SS energy: 17.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -2106.791824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.791824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.068327 (E_RNA) where: Base-Base interactions energy: -1489.947 where: short stacking energy: -616.845 Base-Backbone interact. energy: -3.211 local terms energy: -618.909945 where: bonds (distance) C4'-P energy: -103.852 bonds (distance) P-C4' energy: -105.435 flat angles C4'-P-C4' energy: -125.632 flat angles P-C4'-P energy: -90.835 tors. eta vs tors. theta energy: -193.156 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -2048.367413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.367413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.960456 (E_RNA) where: Base-Base interactions energy: -1449.220 where: short stacking energy: -592.111 Base-Backbone interact. energy: -0.965 local terms energy: -602.774997 where: bonds (distance) C4'-P energy: -98.335 bonds (distance) P-C4' energy: -106.372 flat angles C4'-P-C4' energy: -132.701 flat angles P-C4'-P energy: -81.668 tors. eta vs tors. theta energy: -183.700 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -2008.454435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.454435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.909380 (E_RNA) where: Base-Base interactions energy: -1421.712 where: short stacking energy: -585.492 Base-Backbone interact. energy: 0.865 local terms energy: -591.062724 where: bonds (distance) C4'-P energy: -95.028 bonds (distance) P-C4' energy: -104.405 flat angles C4'-P-C4' energy: -127.048 flat angles P-C4'-P energy: -83.914 tors. eta vs tors. theta energy: -180.668 Dist. restrs. and SS energy: 3.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1986.081518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.081518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.295073 (E_RNA) where: Base-Base interactions energy: -1412.830 where: short stacking energy: -556.667 Base-Backbone interact. energy: 1.015 local terms energy: -580.480139 where: bonds (distance) C4'-P energy: -101.107 bonds (distance) P-C4' energy: -105.685 flat angles C4'-P-C4' energy: -114.095 flat angles P-C4'-P energy: -77.396 tors. eta vs tors. theta energy: -182.198 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -1920.540646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.540646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.611367 (E_RNA) where: Base-Base interactions energy: -1392.209 where: short stacking energy: -562.897 Base-Backbone interact. energy: -0.343 local terms energy: -533.059474 where: bonds (distance) C4'-P energy: -87.513 bonds (distance) P-C4' energy: -85.729 flat angles C4'-P-C4' energy: -116.783 flat angles P-C4'-P energy: -70.669 tors. eta vs tors. theta energy: -172.364 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -1884.690969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.690969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.564902 (E_RNA) where: Base-Base interactions energy: -1366.705 where: short stacking energy: -570.318 Base-Backbone interact. energy: -0.569 local terms energy: -523.291708 where: bonds (distance) C4'-P energy: -76.006 bonds (distance) P-C4' energy: -83.001 flat angles C4'-P-C4' energy: -109.512 flat angles P-C4'-P energy: -75.720 tors. eta vs tors. theta energy: -179.052 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -1737.323545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.323545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.416072 (E_RNA) where: Base-Base interactions energy: -1254.911 where: short stacking energy: -508.864 Base-Backbone interact. energy: -0.618 local terms energy: -491.887030 where: bonds (distance) C4'-P energy: -71.485 bonds (distance) P-C4' energy: -89.692 flat angles C4'-P-C4' energy: -106.157 flat angles P-C4'-P energy: -59.504 tors. eta vs tors. theta energy: -165.048 Dist. restrs. and SS energy: 10.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -1716.630107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.630107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.316505 (E_RNA) where: Base-Base interactions energy: -1240.382 where: short stacking energy: -491.188 Base-Backbone interact. energy: 0.541 local terms energy: -489.475324 where: bonds (distance) C4'-P energy: -74.573 bonds (distance) P-C4' energy: -91.556 flat angles C4'-P-C4' energy: -105.105 flat angles P-C4'-P energy: -68.382 tors. eta vs tors. theta energy: -149.860 Dist. restrs. and SS energy: 12.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -1589.660122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.660122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.319013 (E_RNA) where: Base-Base interactions energy: -1147.045 where: short stacking energy: -454.721 Base-Backbone interact. energy: -1.283 local terms energy: -456.991147 where: bonds (distance) C4'-P energy: -71.164 bonds (distance) P-C4' energy: -76.564 flat angles C4'-P-C4' energy: -107.797 flat angles P-C4'-P energy: -54.319 tors. eta vs tors. theta energy: -147.147 Dist. restrs. and SS energy: 15.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -1510.974023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1510.974023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.965491 (E_RNA) where: Base-Base interactions energy: -1064.322 where: short stacking energy: -405.072 Base-Backbone interact. energy: 1.040 local terms energy: -467.684219 where: bonds (distance) C4'-P energy: -81.444 bonds (distance) P-C4' energy: -95.322 flat angles C4'-P-C4' energy: -100.632 flat angles P-C4'-P energy: -55.864 tors. eta vs tors. theta energy: -134.422 Dist. restrs. and SS energy: 19.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -2107.163268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.163268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.274738 (E_RNA) where: Base-Base interactions energy: -1500.517 where: short stacking energy: -623.622 Base-Backbone interact. energy: -0.454 local terms energy: -610.303976 where: bonds (distance) C4'-P energy: -97.449 bonds (distance) P-C4' energy: -106.163 flat angles C4'-P-C4' energy: -115.793 flat angles P-C4'-P energy: -93.789 tors. eta vs tors. theta energy: -197.110 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -2047.544934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.544934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.841345 (E_RNA) where: Base-Base interactions energy: -1472.350 where: short stacking energy: -594.307 Base-Backbone interact. energy: -1.446 local terms energy: -577.044962 where: bonds (distance) C4'-P energy: -96.900 bonds (distance) P-C4' energy: -91.777 flat angles C4'-P-C4' energy: -128.524 flat angles P-C4'-P energy: -77.532 tors. eta vs tors. theta energy: -182.312 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -2007.495881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.495881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.851807 (E_RNA) where: Base-Base interactions energy: -1431.098 where: short stacking energy: -602.486 Base-Backbone interact. energy: 1.164 local terms energy: -581.917994 where: bonds (distance) C4'-P energy: -92.858 bonds (distance) P-C4' energy: -108.600 flat angles C4'-P-C4' energy: -110.759 flat angles P-C4'-P energy: -83.285 tors. eta vs tors. theta energy: -186.415 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -1983.393017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.393017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.216880 (E_RNA) where: Base-Base interactions energy: -1425.396 where: short stacking energy: -592.211 Base-Backbone interact. energy: 1.129 local terms energy: -565.950211 where: bonds (distance) C4'-P energy: -103.306 bonds (distance) P-C4' energy: -84.072 flat angles C4'-P-C4' energy: -111.670 flat angles P-C4'-P energy: -80.591 tors. eta vs tors. theta energy: -186.312 Dist. restrs. and SS energy: 6.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1913.868687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.868687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.475618 (E_RNA) where: Base-Base interactions energy: -1364.607 where: short stacking energy: -560.089 Base-Backbone interact. energy: -0.289 local terms energy: -554.579411 where: bonds (distance) C4'-P energy: -88.809 bonds (distance) P-C4' energy: -95.914 flat angles C4'-P-C4' energy: -126.328 flat angles P-C4'-P energy: -70.368 tors. eta vs tors. theta energy: -173.160 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -1892.885613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.885613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.788822 (E_RNA) where: Base-Base interactions energy: -1354.737 where: short stacking energy: -544.502 Base-Backbone interact. energy: -1.451 local terms energy: -542.600845 where: bonds (distance) C4'-P energy: -96.316 bonds (distance) P-C4' energy: -88.673 flat angles C4'-P-C4' energy: -105.936 flat angles P-C4'-P energy: -80.602 tors. eta vs tors. theta energy: -171.073 Dist. restrs. and SS energy: 5.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -1772.424103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.424103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.790039 (E_RNA) where: Base-Base interactions energy: -1278.367 where: short stacking energy: -508.079 Base-Backbone interact. energy: 2.905 local terms energy: -509.328513 where: bonds (distance) C4'-P energy: -85.212 bonds (distance) P-C4' energy: -89.289 flat angles C4'-P-C4' energy: -116.567 flat angles P-C4'-P energy: -66.613 tors. eta vs tors. theta energy: -151.647 Dist. restrs. and SS energy: 12.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -1674.729051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.729051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.572520 (E_RNA) where: Base-Base interactions energy: -1212.416 where: short stacking energy: -492.639 Base-Backbone interact. energy: 2.803 local terms energy: -477.958815 where: bonds (distance) C4'-P energy: -90.379 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -105.319 flat angles P-C4'-P energy: -62.278 tors. eta vs tors. theta energy: -154.802 Dist. restrs. and SS energy: 12.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -1579.559600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.559600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.276516 (E_RNA) where: Base-Base interactions energy: -1144.772 where: short stacking energy: -434.076 Base-Backbone interact. energy: 0.400 local terms energy: -447.904999 where: bonds (distance) C4'-P energy: -81.886 bonds (distance) P-C4' energy: -92.190 flat angles C4'-P-C4' energy: -86.619 flat angles P-C4'-P energy: -57.477 tors. eta vs tors. theta energy: -129.733 Dist. restrs. and SS energy: 12.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -1481.294764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1481.294764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1495.697511 (E_RNA) where: Base-Base interactions energy: -1087.565 where: short stacking energy: -410.386 Base-Backbone interact. energy: 1.789 local terms energy: -409.921839 where: bonds (distance) C4'-P energy: -76.174 bonds (distance) P-C4' energy: -81.515 flat angles C4'-P-C4' energy: -78.842 flat angles P-C4'-P energy: -58.992 tors. eta vs tors. theta energy: -114.399 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -2114.938139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.938139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.140271 (E_RNA) where: Base-Base interactions energy: -1494.598 where: short stacking energy: -623.104 Base-Backbone interact. energy: -1.546 local terms energy: -622.995531 where: bonds (distance) C4'-P energy: -111.092 bonds (distance) P-C4' energy: -106.048 flat angles C4'-P-C4' energy: -120.919 flat angles P-C4'-P energy: -87.796 tors. eta vs tors. theta energy: -197.141 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -2039.937913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.937913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.902492 (E_RNA) where: Base-Base interactions energy: -1450.689 where: short stacking energy: -605.820 Base-Backbone interact. energy: 0.783 local terms energy: -595.997082 where: bonds (distance) C4'-P energy: -91.066 bonds (distance) P-C4' energy: -104.320 flat angles C4'-P-C4' energy: -129.593 flat angles P-C4'-P energy: -83.337 tors. eta vs tors. theta energy: -187.681 Dist. restrs. and SS energy: 5.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -2018.982406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.982406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.070450 (E_RNA) where: Base-Base interactions energy: -1442.546 where: short stacking energy: -601.997 Base-Backbone interact. energy: -0.895 local terms energy: -580.629325 where: bonds (distance) C4'-P energy: -108.343 bonds (distance) P-C4' energy: -96.417 flat angles C4'-P-C4' energy: -109.484 flat angles P-C4'-P energy: -84.064 tors. eta vs tors. theta energy: -182.322 Dist. restrs. and SS energy: 5.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -2010.654765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.654765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.479792 (E_RNA) where: Base-Base interactions energy: -1446.610 where: short stacking energy: -587.124 Base-Backbone interact. energy: -0.755 local terms energy: -574.114278 where: bonds (distance) C4'-P energy: -102.236 bonds (distance) P-C4' energy: -97.514 flat angles C4'-P-C4' energy: -117.613 flat angles P-C4'-P energy: -77.208 tors. eta vs tors. theta energy: -179.544 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1935.591438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.591438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.482604 (E_RNA) where: Base-Base interactions energy: -1382.118 where: short stacking energy: -552.723 Base-Backbone interact. energy: 0.916 local terms energy: -559.280768 where: bonds (distance) C4'-P energy: -86.694 bonds (distance) P-C4' energy: -94.560 flat angles C4'-P-C4' energy: -120.200 flat angles P-C4'-P energy: -74.841 tors. eta vs tors. theta energy: -182.985 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -1910.780180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.780180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.254379 (E_RNA) where: Base-Base interactions energy: -1376.198 where: short stacking energy: -579.792 Base-Backbone interact. energy: -0.348 local terms energy: -539.708589 where: bonds (distance) C4'-P energy: -94.513 bonds (distance) P-C4' energy: -84.925 flat angles C4'-P-C4' energy: -105.814 flat angles P-C4'-P energy: -77.013 tors. eta vs tors. theta energy: -177.443 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -1742.140483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.140483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.610748 (E_RNA) where: Base-Base interactions energy: -1267.149 where: short stacking energy: -520.927 Base-Backbone interact. energy: 5.950 local terms energy: -494.411312 where: bonds (distance) C4'-P energy: -83.346 bonds (distance) P-C4' energy: -84.475 flat angles C4'-P-C4' energy: -108.471 flat angles P-C4'-P energy: -61.948 tors. eta vs tors. theta energy: -156.171 Dist. restrs. and SS energy: 13.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -1727.087732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.087732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.816096 (E_RNA) where: Base-Base interactions energy: -1240.128 where: short stacking energy: -491.742 Base-Backbone interact. energy: 1.846 local terms energy: -501.533878 where: bonds (distance) C4'-P energy: -91.600 bonds (distance) P-C4' energy: -88.274 flat angles C4'-P-C4' energy: -112.279 flat angles P-C4'-P energy: -66.218 tors. eta vs tors. theta energy: -143.162 Dist. restrs. and SS energy: 12.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -1615.180326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.180326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.350224 (E_RNA) where: Base-Base interactions energy: -1144.300 where: short stacking energy: -463.765 Base-Backbone interact. energy: -1.340 local terms energy: -486.709549 where: bonds (distance) C4'-P energy: -83.971 bonds (distance) P-C4' energy: -84.237 flat angles C4'-P-C4' energy: -93.546 flat angles P-C4'-P energy: -74.047 tors. eta vs tors. theta energy: -150.908 Dist. restrs. and SS energy: 17.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -1475.815470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.815470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.679499 (E_RNA) where: Base-Base interactions energy: -1089.353 where: short stacking energy: -418.916 Base-Backbone interact. energy: -1.180 local terms energy: -403.147021 where: bonds (distance) C4'-P energy: -68.660 bonds (distance) P-C4' energy: -68.976 flat angles C4'-P-C4' energy: -88.768 flat angles P-C4'-P energy: -51.987 tors. eta vs tors. theta energy: -124.757 Dist. restrs. and SS energy: 17.864 (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: 88 Temperature: 0.900000 Total energy: -2127.944742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.944742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.386336 (E_RNA) where: Base-Base interactions energy: -1510.077 where: short stacking energy: -635.112 Base-Backbone interact. energy: -0.136 local terms energy: -621.173088 where: bonds (distance) C4'-P energy: -97.695 bonds (distance) P-C4' energy: -109.090 flat angles C4'-P-C4' energy: -125.731 flat angles P-C4'-P energy: -94.389 tors. eta vs tors. theta energy: -194.267 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -2026.712394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.712394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.595309 (E_RNA) where: Base-Base interactions energy: -1426.262 where: short stacking energy: -569.955 Base-Backbone interact. energy: -1.120 local terms energy: -603.213101 where: bonds (distance) C4'-P energy: -92.938 bonds (distance) P-C4' energy: -104.639 flat angles C4'-P-C4' energy: -127.368 flat angles P-C4'-P energy: -90.600 tors. eta vs tors. theta energy: -187.667 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -2026.539570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.539570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.145164 (E_RNA) where: Base-Base interactions energy: -1447.892 where: short stacking energy: -583.987 Base-Backbone interact. energy: -0.653 local terms energy: -585.600766 where: bonds (distance) C4'-P energy: -98.929 bonds (distance) P-C4' energy: -89.646 flat angles C4'-P-C4' energy: -124.277 flat angles P-C4'-P energy: -85.533 tors. eta vs tors. theta energy: -187.215 Dist. restrs. and SS energy: 7.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1972.408707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.408707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.763387 (E_RNA) where: Base-Base interactions energy: -1415.449 where: short stacking energy: -599.724 Base-Backbone interact. energy: -0.558 local terms energy: -561.756272 where: bonds (distance) C4'-P energy: -95.855 bonds (distance) P-C4' energy: -84.338 flat angles C4'-P-C4' energy: -127.598 flat angles P-C4'-P energy: -72.632 tors. eta vs tors. theta energy: -181.334 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -1899.743843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.743843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.469416 (E_RNA) where: Base-Base interactions energy: -1371.035 where: short stacking energy: -556.567 Base-Backbone interact. energy: -0.646 local terms energy: -533.788754 where: bonds (distance) C4'-P energy: -94.075 bonds (distance) P-C4' energy: -99.847 flat angles C4'-P-C4' energy: -107.232 flat angles P-C4'-P energy: -62.860 tors. eta vs tors. theta energy: -169.774 Dist. restrs. and SS energy: 5.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -1890.531463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.531463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.582253 (E_RNA) where: Base-Base interactions energy: -1344.890 where: short stacking energy: -555.265 Base-Backbone interact. energy: -0.967 local terms energy: -550.724327 where: bonds (distance) C4'-P energy: -95.148 bonds (distance) P-C4' energy: -94.192 flat angles C4'-P-C4' energy: -110.444 flat angles P-C4'-P energy: -74.349 tors. eta vs tors. theta energy: -176.591 Dist. restrs. and SS energy: 6.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -1721.517743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.517743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.124119 (E_RNA) where: Base-Base interactions energy: -1214.697 where: short stacking energy: -480.042 Base-Backbone interact. energy: 0.791 local terms energy: -519.218848 where: bonds (distance) C4'-P energy: -94.633 bonds (distance) P-C4' energy: -98.764 flat angles C4'-P-C4' energy: -112.802 flat angles P-C4'-P energy: -66.215 tors. eta vs tors. theta energy: -146.804 Dist. restrs. and SS energy: 11.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -1696.824136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.824136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.307519 (E_RNA) where: Base-Base interactions energy: -1226.275 where: short stacking energy: -497.998 Base-Backbone interact. energy: -1.336 local terms energy: -479.697039 where: bonds (distance) C4'-P energy: -87.201 bonds (distance) P-C4' energy: -68.269 flat angles C4'-P-C4' energy: -111.425 flat angles P-C4'-P energy: -66.175 tors. eta vs tors. theta energy: -146.627 Dist. restrs. and SS energy: 10.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -1648.195185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.195185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.217451 (E_RNA) where: Base-Base interactions energy: -1171.414 where: short stacking energy: -452.690 Base-Backbone interact. energy: -1.085 local terms energy: -486.718688 where: bonds (distance) C4'-P energy: -86.494 bonds (distance) P-C4' energy: -83.972 flat angles C4'-P-C4' energy: -105.829 flat angles P-C4'-P energy: -72.892 tors. eta vs tors. theta energy: -137.530 Dist. restrs. and SS energy: 11.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -1517.357432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.357432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.845891 (E_RNA) where: Base-Base interactions energy: -1095.911 where: short stacking energy: -427.082 Base-Backbone interact. energy: -0.349 local terms energy: -438.585407 where: bonds (distance) C4'-P energy: -78.533 bonds (distance) P-C4' energy: -75.121 flat angles C4'-P-C4' energy: -86.823 flat angles P-C4'-P energy: -59.364 tors. eta vs tors. theta energy: -138.744 Dist. restrs. and SS energy: 17.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -2115.157445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.157445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.151664 (E_RNA) where: Base-Base interactions energy: -1511.986 where: short stacking energy: -621.216 Base-Backbone interact. energy: 1.425 local terms energy: -609.591152 where: bonds (distance) C4'-P energy: -96.313 bonds (distance) P-C4' energy: -97.260 flat angles C4'-P-C4' energy: -128.815 flat angles P-C4'-P energy: -91.631 tors. eta vs tors. theta energy: -195.572 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -2068.574285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.574285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.410204 (E_RNA) where: Base-Base interactions energy: -1481.854 where: short stacking energy: -597.820 Base-Backbone interact. energy: 1.594 local terms energy: -594.150874 where: bonds (distance) C4'-P energy: -98.472 bonds (distance) P-C4' energy: -94.606 flat angles C4'-P-C4' energy: -123.818 flat angles P-C4'-P energy: -86.699 tors. eta vs tors. theta energy: -190.555 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: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -2010.586531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.586531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.937895 (E_RNA) where: Base-Base interactions energy: -1412.122 where: short stacking energy: -587.034 Base-Backbone interact. energy: -0.892 local terms energy: -601.923367 where: bonds (distance) C4'-P energy: -102.648 bonds (distance) P-C4' energy: -104.466 flat angles C4'-P-C4' energy: -127.948 flat angles P-C4'-P energy: -76.016 tors. eta vs tors. theta energy: -190.846 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1974.062219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.062219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.598966 (E_RNA) where: Base-Base interactions energy: -1405.922 where: short stacking energy: -584.035 Base-Backbone interact. energy: -0.497 local terms energy: -572.179947 where: bonds (distance) C4'-P energy: -94.889 bonds (distance) P-C4' energy: -85.654 flat angles C4'-P-C4' energy: -122.740 flat angles P-C4'-P energy: -87.355 tors. eta vs tors. theta energy: -181.541 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1950.236638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.236638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.850329 (E_RNA) where: Base-Base interactions energy: -1370.750 where: short stacking energy: -575.133 Base-Backbone interact. energy: -0.506 local terms energy: -583.594373 where: bonds (distance) C4'-P energy: -99.575 bonds (distance) P-C4' energy: -94.317 flat angles C4'-P-C4' energy: -121.551 flat angles P-C4'-P energy: -82.542 tors. eta vs tors. theta energy: -185.608 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -1896.786923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.786923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.865095 (E_RNA) where: Base-Base interactions energy: -1366.545 where: short stacking energy: -566.683 Base-Backbone interact. energy: -0.863 local terms energy: -534.456753 where: bonds (distance) C4'-P energy: -91.862 bonds (distance) P-C4' energy: -91.531 flat angles C4'-P-C4' energy: -107.806 flat angles P-C4'-P energy: -75.528 tors. eta vs tors. theta energy: -167.730 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -1760.543669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.543669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.747889 (E_RNA) where: Base-Base interactions energy: -1255.500 where: short stacking energy: -515.749 Base-Backbone interact. energy: -0.897 local terms energy: -516.351286 where: bonds (distance) C4'-P energy: -88.196 bonds (distance) P-C4' energy: -78.029 flat angles C4'-P-C4' energy: -116.785 flat angles P-C4'-P energy: -68.218 tors. eta vs tors. theta energy: -165.122 Dist. restrs. and SS energy: 12.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -1668.550978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.550978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.592573 (E_RNA) where: Base-Base interactions energy: -1203.009 where: short stacking energy: -484.300 Base-Backbone interact. energy: -2.544 local terms energy: -472.039483 where: bonds (distance) C4'-P energy: -74.618 bonds (distance) P-C4' energy: -77.451 flat angles C4'-P-C4' energy: -101.776 flat angles P-C4'-P energy: -60.951 tors. eta vs tors. theta energy: -157.244 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: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -1649.422985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.422985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.331372 (E_RNA) where: Base-Base interactions energy: -1198.324 where: short stacking energy: -484.908 Base-Backbone interact. energy: -0.914 local terms energy: -461.093525 where: bonds (distance) C4'-P energy: -81.054 bonds (distance) P-C4' energy: -86.929 flat angles C4'-P-C4' energy: -106.999 flat angles P-C4'-P energy: -45.853 tors. eta vs tors. theta energy: -140.258 Dist. restrs. and SS energy: 10.908 (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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -1522.045841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.045841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.293187 (E_RNA) where: Base-Base interactions energy: -1110.669 where: short stacking energy: -447.822 Base-Backbone interact. energy: 2.331 local terms energy: -431.954819 where: bonds (distance) C4'-P energy: -73.335 bonds (distance) P-C4' energy: -79.566 flat angles C4'-P-C4' energy: -102.858 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -132.897 Dist. restrs. and SS energy: 18.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -2112.860311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.860311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.733949 (E_RNA) where: Base-Base interactions energy: -1492.120 where: short stacking energy: -621.588 Base-Backbone interact. energy: 1.961 local terms energy: -627.574923 where: bonds (distance) C4'-P energy: -107.042 bonds (distance) P-C4' energy: -104.828 flat angles C4'-P-C4' energy: -132.319 flat angles P-C4'-P energy: -88.676 tors. eta vs tors. theta energy: -194.709 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: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -2069.986659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.986659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.975105 (E_RNA) where: Base-Base interactions energy: -1468.526 where: short stacking energy: -592.369 Base-Backbone interact. energy: -1.150 local terms energy: -605.298213 where: bonds (distance) C4'-P energy: -105.260 bonds (distance) P-C4' energy: -105.648 flat angles C4'-P-C4' energy: -119.197 flat angles P-C4'-P energy: -84.662 tors. eta vs tors. theta energy: -190.532 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -2012.370926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.370926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.294222 (E_RNA) where: Base-Base interactions energy: -1434.294 where: short stacking energy: -595.538 Base-Backbone interact. energy: -1.963 local terms energy: -583.037315 where: bonds (distance) C4'-P energy: -87.338 bonds (distance) P-C4' energy: -98.389 flat angles C4'-P-C4' energy: -129.430 flat angles P-C4'-P energy: -77.369 tors. eta vs tors. theta energy: -190.512 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1961.974034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.974034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.078509 (E_RNA) where: Base-Base interactions energy: -1411.375 where: short stacking energy: -589.571 Base-Backbone interact. energy: -1.197 local terms energy: -556.506007 where: bonds (distance) C4'-P energy: -82.370 bonds (distance) P-C4' energy: -90.986 flat angles C4'-P-C4' energy: -115.909 flat angles P-C4'-P energy: -82.806 tors. eta vs tors. theta energy: -184.435 Dist. restrs. and SS energy: 7.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1924.235924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.235924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.323798 (E_RNA) where: Base-Base interactions energy: -1383.365 where: short stacking energy: -558.795 Base-Backbone interact. energy: -1.006 local terms energy: -546.952848 where: bonds (distance) C4'-P energy: -85.828 bonds (distance) P-C4' energy: -89.476 flat angles C4'-P-C4' energy: -113.373 flat angles P-C4'-P energy: -75.485 tors. eta vs tors. theta energy: -182.791 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -1873.976432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.976432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.802592 (E_RNA) where: Base-Base interactions energy: -1317.458 where: short stacking energy: -544.589 Base-Backbone interact. energy: -1.200 local terms energy: -563.144502 where: bonds (distance) C4'-P energy: -94.562 bonds (distance) P-C4' energy: -99.377 flat angles C4'-P-C4' energy: -122.723 flat angles P-C4'-P energy: -79.563 tors. eta vs tors. theta energy: -166.920 Dist. restrs. and SS energy: 7.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -1755.065520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.065520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.053176 (E_RNA) where: Base-Base interactions energy: -1266.770 where: short stacking energy: -509.176 Base-Backbone interact. energy: -2.384 local terms energy: -496.899875 where: bonds (distance) C4'-P energy: -70.681 bonds (distance) P-C4' energy: -90.388 flat angles C4'-P-C4' energy: -109.892 flat angles P-C4'-P energy: -70.196 tors. eta vs tors. theta energy: -155.744 Dist. restrs. and SS energy: 10.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -1679.100262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.100262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.919122 (E_RNA) where: Base-Base interactions energy: -1202.167 where: short stacking energy: -478.126 Base-Backbone interact. energy: -0.916 local terms energy: -484.835981 where: bonds (distance) C4'-P energy: -75.037 bonds (distance) P-C4' energy: -100.137 flat angles C4'-P-C4' energy: -94.945 flat angles P-C4'-P energy: -59.557 tors. eta vs tors. theta energy: -155.160 Dist. restrs. and SS energy: 8.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -1674.383355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.383355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.835346 (E_RNA) where: Base-Base interactions energy: -1219.788 where: short stacking energy: -479.888 Base-Backbone interact. energy: -1.142 local terms energy: -466.905742 where: bonds (distance) C4'-P energy: -87.814 bonds (distance) P-C4' energy: -82.646 flat angles C4'-P-C4' energy: -91.989 flat angles P-C4'-P energy: -55.758 tors. eta vs tors. theta energy: -148.699 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -1462.661931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1462.661931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1478.605113 (E_RNA) where: Base-Base interactions energy: -1090.670 where: short stacking energy: -412.046 Base-Backbone interact. energy: -0.672 local terms energy: -387.263167 where: bonds (distance) C4'-P energy: -67.184 bonds (distance) P-C4' energy: -93.961 flat angles C4'-P-C4' energy: -79.381 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -112.890 Dist. restrs. and SS energy: 15.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -2117.434484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.434484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.330014 (E_RNA) where: Base-Base interactions energy: -1508.548 where: short stacking energy: -613.030 Base-Backbone interact. energy: -0.786 local terms energy: -612.996318 where: bonds (distance) C4'-P energy: -107.872 bonds (distance) P-C4' energy: -103.190 flat angles C4'-P-C4' energy: -112.934 flat angles P-C4'-P energy: -99.455 tors. eta vs tors. theta energy: -189.545 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -2077.042945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.042945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.222427 (E_RNA) where: Base-Base interactions energy: -1474.836 where: short stacking energy: -607.191 Base-Backbone interact. energy: -1.002 local terms energy: -607.385147 where: bonds (distance) C4'-P energy: -102.205 bonds (distance) P-C4' energy: -107.724 flat angles C4'-P-C4' energy: -123.598 flat angles P-C4'-P energy: -87.772 tors. eta vs tors. theta energy: -186.087 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -2027.900527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.900527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.931744 (E_RNA) where: Base-Base interactions energy: -1430.467 where: short stacking energy: -584.587 Base-Backbone interact. energy: -0.174 local terms energy: -601.290865 where: bonds (distance) C4'-P energy: -95.871 bonds (distance) P-C4' energy: -106.927 flat angles C4'-P-C4' energy: -128.393 flat angles P-C4'-P energy: -91.448 tors. eta vs tors. theta energy: -178.652 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: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1980.332604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.332604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.862574 (E_RNA) where: Base-Base interactions energy: -1394.704 where: short stacking energy: -587.065 Base-Backbone interact. energy: -0.402 local terms energy: -590.757252 where: bonds (distance) C4'-P energy: -102.569 bonds (distance) P-C4' energy: -100.148 flat angles C4'-P-C4' energy: -125.113 flat angles P-C4'-P energy: -83.473 tors. eta vs tors. theta energy: -179.453 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -1931.894375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.894375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.912289 (E_RNA) where: Base-Base interactions energy: -1374.780 where: short stacking energy: -568.802 Base-Backbone interact. energy: -1.102 local terms energy: -563.030866 where: bonds (distance) C4'-P energy: -95.279 bonds (distance) P-C4' energy: -96.534 flat angles C4'-P-C4' energy: -124.194 flat angles P-C4'-P energy: -70.420 tors. eta vs tors. theta energy: -176.604 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -1830.026564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.026564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.124957 (E_RNA) where: Base-Base interactions energy: -1304.642 where: short stacking energy: -535.517 Base-Backbone interact. energy: -0.554 local terms energy: -530.928659 where: bonds (distance) C4'-P energy: -84.443 bonds (distance) P-C4' energy: -81.004 flat angles C4'-P-C4' energy: -119.330 flat angles P-C4'-P energy: -77.132 tors. eta vs tors. theta energy: -169.020 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -1742.488652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.488652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.923145 (E_RNA) where: Base-Base interactions energy: -1242.305 where: short stacking energy: -492.756 Base-Backbone interact. energy: -1.365 local terms energy: -508.252542 where: bonds (distance) C4'-P energy: -91.643 bonds (distance) P-C4' energy: -90.999 flat angles C4'-P-C4' energy: -108.525 flat angles P-C4'-P energy: -65.613 tors. eta vs tors. theta energy: -151.473 Dist. restrs. and SS energy: 9.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -1690.014113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.014113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.232141 (E_RNA) where: Base-Base interactions energy: -1227.654 where: short stacking energy: -490.430 Base-Backbone interact. energy: -0.627 local terms energy: -477.951524 where: bonds (distance) C4'-P energy: -83.633 bonds (distance) P-C4' energy: -86.121 flat angles C4'-P-C4' energy: -102.771 flat angles P-C4'-P energy: -56.451 tors. eta vs tors. theta energy: -148.976 Dist. restrs. and SS energy: 16.218 (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: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -1646.722750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.722750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.720679 (E_RNA) where: Base-Base interactions energy: -1199.356 where: short stacking energy: -470.957 Base-Backbone interact. energy: 4.544 local terms energy: -463.908234 where: bonds (distance) C4'-P energy: -84.761 bonds (distance) P-C4' energy: -83.786 flat angles C4'-P-C4' energy: -84.844 flat angles P-C4'-P energy: -61.443 tors. eta vs tors. theta energy: -149.075 Dist. restrs. and SS energy: 11.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -1495.875162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.875162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.716489 (E_RNA) where: Base-Base interactions energy: -1067.416 where: short stacking energy: -431.300 Base-Backbone interact. energy: 3.028 local terms energy: -457.329071 where: bonds (distance) C4'-P energy: -89.735 bonds (distance) P-C4' energy: -81.763 flat angles C4'-P-C4' energy: -96.573 flat angles P-C4'-P energy: -64.381 tors. eta vs tors. theta energy: -124.877 Dist. restrs. and SS energy: 25.841 (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: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -2114.032059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.032059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.210422 (E_RNA) where: Base-Base interactions energy: -1497.489 where: short stacking energy: -613.031 Base-Backbone interact. energy: -0.514 local terms energy: -621.207660 where: bonds (distance) C4'-P energy: -102.168 bonds (distance) P-C4' energy: -103.044 flat angles C4'-P-C4' energy: -133.156 flat angles P-C4'-P energy: -91.811 tors. eta vs tors. theta energy: -191.030 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -2060.909241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.909241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.665131 (E_RNA) where: Base-Base interactions energy: -1472.747 where: short stacking energy: -585.539 Base-Backbone interact. energy: 0.211 local terms energy: -595.129082 where: bonds (distance) C4'-P energy: -100.151 bonds (distance) P-C4' energy: -94.116 flat angles C4'-P-C4' energy: -116.563 flat angles P-C4'-P energy: -96.355 tors. eta vs tors. theta energy: -187.944 Dist. restrs. and SS energy: 6.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -2007.379155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.379155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.937208 (E_RNA) where: Base-Base interactions energy: -1415.145 where: short stacking energy: -592.558 Base-Backbone interact. energy: 0.057 local terms energy: -596.849833 where: bonds (distance) C4'-P energy: -94.434 bonds (distance) P-C4' energy: -114.304 flat angles C4'-P-C4' energy: -118.251 flat angles P-C4'-P energy: -83.074 tors. eta vs tors. theta energy: -186.787 Dist. restrs. and SS energy: 4.558 (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: 9 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -1984.118881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.118881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.729724 (E_RNA) where: Base-Base interactions energy: -1412.460 where: short stacking energy: -576.037 Base-Backbone interact. energy: 1.569 local terms energy: -579.838069 where: bonds (distance) C4'-P energy: -81.792 bonds (distance) P-C4' energy: -109.103 flat angles C4'-P-C4' energy: -129.200 flat angles P-C4'-P energy: -73.074 tors. eta vs tors. theta energy: -186.670 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -1923.506911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.506911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.696733 (E_RNA) where: Base-Base interactions energy: -1397.511 where: short stacking energy: -574.436 Base-Backbone interact. energy: -1.619 local terms energy: -529.566635 where: bonds (distance) C4'-P energy: -102.026 bonds (distance) P-C4' energy: -82.971 flat angles C4'-P-C4' energy: -97.610 flat angles P-C4'-P energy: -72.406 tors. eta vs tors. theta energy: -174.553 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -1901.942055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.942055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.577374 (E_RNA) where: Base-Base interactions energy: -1362.736 where: short stacking energy: -571.378 Base-Backbone interact. energy: -0.667 local terms energy: -546.173716 where: bonds (distance) C4'-P energy: -91.860 bonds (distance) P-C4' energy: -75.460 flat angles C4'-P-C4' energy: -112.643 flat angles P-C4'-P energy: -80.249 tors. eta vs tors. theta energy: -185.963 Dist. restrs. and SS energy: 7.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -1767.860859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.860859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.137111 (E_RNA) where: Base-Base interactions energy: -1275.118 where: short stacking energy: -512.996 Base-Backbone interact. energy: -0.395 local terms energy: -499.623760 where: bonds (distance) C4'-P energy: -89.679 bonds (distance) P-C4' energy: -72.838 flat angles C4'-P-C4' energy: -100.534 flat angles P-C4'-P energy: -80.571 tors. eta vs tors. theta energy: -156.002 Dist. restrs. and SS energy: 7.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -1643.530829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.530829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.920122 (E_RNA) where: Base-Base interactions energy: -1187.879 where: short stacking energy: -453.972 Base-Backbone interact. energy: -1.968 local terms energy: -468.073409 where: bonds (distance) C4'-P energy: -69.701 bonds (distance) P-C4' energy: -91.609 flat angles C4'-P-C4' energy: -101.092 flat angles P-C4'-P energy: -59.197 tors. eta vs tors. theta energy: -146.474 Dist. restrs. and SS energy: 14.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -1641.611726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.611726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.930449 (E_RNA) where: Base-Base interactions energy: -1172.536 where: short stacking energy: -464.460 Base-Backbone interact. energy: -1.309 local terms energy: -480.086002 where: bonds (distance) C4'-P energy: -76.045 bonds (distance) P-C4' energy: -94.553 flat angles C4'-P-C4' energy: -95.173 flat angles P-C4'-P energy: -71.229 tors. eta vs tors. theta energy: -143.086 Dist. restrs. and SS energy: 12.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -1471.800839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.800839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.493660 (E_RNA) where: Base-Base interactions energy: -1044.421 where: short stacking energy: -392.278 Base-Backbone interact. energy: -1.274 local terms energy: -443.798164 where: bonds (distance) C4'-P energy: -85.462 bonds (distance) P-C4' energy: -77.198 flat angles C4'-P-C4' energy: -97.727 flat angles P-C4'-P energy: -54.629 tors. eta vs tors. theta energy: -128.782 Dist. restrs. and SS energy: 17.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -2103.402476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.402476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.677814 (E_RNA) where: Base-Base interactions energy: -1488.801 where: short stacking energy: -628.492 Base-Backbone interact. energy: -1.351 local terms energy: -618.525708 where: bonds (distance) C4'-P energy: -114.010 bonds (distance) P-C4' energy: -95.605 flat angles C4'-P-C4' energy: -127.269 flat angles P-C4'-P energy: -89.082 tors. eta vs tors. theta energy: -192.560 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -2083.893190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.893190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.873688 (E_RNA) where: Base-Base interactions energy: -1483.931 where: short stacking energy: -596.705 Base-Backbone interact. energy: -1.043 local terms energy: -606.899930 where: bonds (distance) C4'-P energy: -105.061 bonds (distance) P-C4' energy: -102.075 flat angles C4'-P-C4' energy: -123.523 flat angles P-C4'-P energy: -90.424 tors. eta vs tors. theta energy: -185.817 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -2007.228594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.228594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.520868 (E_RNA) where: Base-Base interactions energy: -1429.961 where: short stacking energy: -576.918 Base-Backbone interact. energy: -0.752 local terms energy: -581.808055 where: bonds (distance) C4'-P energy: -95.100 bonds (distance) P-C4' energy: -101.323 flat angles C4'-P-C4' energy: -120.195 flat angles P-C4'-P energy: -82.224 tors. eta vs tors. theta energy: -182.966 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1953.722846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.722846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.415239 (E_RNA) where: Base-Base interactions energy: -1378.834 where: short stacking energy: -558.603 Base-Backbone interact. energy: -0.425 local terms energy: -580.156230 where: bonds (distance) C4'-P energy: -107.574 bonds (distance) P-C4' energy: -98.149 flat angles C4'-P-C4' energy: -117.081 flat angles P-C4'-P energy: -79.556 tors. eta vs tors. theta energy: -177.796 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -1943.560177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.560177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.811274 (E_RNA) where: Base-Base interactions energy: -1372.551 where: short stacking energy: -567.883 Base-Backbone interact. energy: 2.177 local terms energy: -578.437361 where: bonds (distance) C4'-P energy: -103.575 bonds (distance) P-C4' energy: -89.212 flat angles C4'-P-C4' energy: -123.005 flat angles P-C4'-P energy: -76.773 tors. eta vs tors. theta energy: -185.872 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -1913.854802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.854802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.548620 (E_RNA) where: Base-Base interactions energy: -1396.744 where: short stacking energy: -561.954 Base-Backbone interact. energy: -1.691 local terms energy: -520.112912 where: bonds (distance) C4'-P energy: -79.509 bonds (distance) P-C4' energy: -61.984 flat angles C4'-P-C4' energy: -124.639 flat angles P-C4'-P energy: -76.858 tors. eta vs tors. theta energy: -177.123 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -1723.403668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.403668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.057356 (E_RNA) where: Base-Base interactions energy: -1245.779 where: short stacking energy: -489.608 Base-Backbone interact. energy: 0.703 local terms energy: -493.980992 where: bonds (distance) C4'-P energy: -79.169 bonds (distance) P-C4' energy: -93.220 flat angles C4'-P-C4' energy: -110.889 flat angles P-C4'-P energy: -63.445 tors. eta vs tors. theta energy: -147.259 Dist. restrs. and SS energy: 15.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -1675.943220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.943220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.875275 (E_RNA) where: Base-Base interactions energy: -1199.057 where: short stacking energy: -463.441 Base-Backbone interact. energy: -0.717 local terms energy: -488.100909 where: bonds (distance) C4'-P energy: -89.377 bonds (distance) P-C4' energy: -84.673 flat angles C4'-P-C4' energy: -88.573 flat angles P-C4'-P energy: -71.332 tors. eta vs tors. theta energy: -154.146 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: 9, replica: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -1633.596317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.596317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.673334 (E_RNA) where: Base-Base interactions energy: -1157.675 where: short stacking energy: -463.891 Base-Backbone interact. energy: -0.951 local terms energy: -485.047015 where: bonds (distance) C4'-P energy: -88.230 bonds (distance) P-C4' energy: -87.948 flat angles C4'-P-C4' energy: -112.892 flat angles P-C4'-P energy: -46.955 tors. eta vs tors. theta energy: -149.023 Dist. restrs. and SS energy: 10.077 (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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -1483.966512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.966512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.992875 (E_RNA) where: Base-Base interactions energy: -1092.920 where: short stacking energy: -425.504 Base-Backbone interact. energy: -0.416 local terms energy: -417.657186 where: bonds (distance) C4'-P energy: -79.983 bonds (distance) P-C4' energy: -72.439 flat angles C4'-P-C4' energy: -71.545 flat angles P-C4'-P energy: -55.902 tors. eta vs tors. theta energy: -137.789 Dist. restrs. and SS energy: 27.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -2072.880092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.880092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.098595 (E_RNA) where: Base-Base interactions energy: -1474.950 where: short stacking energy: -594.511 Base-Backbone interact. energy: -0.491 local terms energy: -602.656931 where: bonds (distance) C4'-P energy: -96.426 bonds (distance) P-C4' energy: -110.210 flat angles C4'-P-C4' energy: -118.980 flat angles P-C4'-P energy: -89.498 tors. eta vs tors. theta energy: -187.543 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -2059.796446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.796446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.597454 (E_RNA) where: Base-Base interactions energy: -1463.543 where: short stacking energy: -596.102 Base-Backbone interact. energy: -0.863 local terms energy: -599.191352 where: bonds (distance) C4'-P energy: -103.347 bonds (distance) P-C4' energy: -105.951 flat angles C4'-P-C4' energy: -119.632 flat angles P-C4'-P energy: -87.092 tors. eta vs tors. theta energy: -183.169 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: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -2040.883507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.883507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.606272 (E_RNA) where: Base-Base interactions energy: -1466.168 where: short stacking energy: -584.032 Base-Backbone interact. energy: -3.356 local terms energy: -577.081769 where: bonds (distance) C4'-P energy: -95.742 bonds (distance) P-C4' energy: -105.736 flat angles C4'-P-C4' energy: -116.154 flat angles P-C4'-P energy: -72.501 tors. eta vs tors. theta energy: -186.948 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1965.347302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.347302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.783877 (E_RNA) where: Base-Base interactions energy: -1407.625 where: short stacking energy: -569.618 Base-Backbone interact. energy: -0.893 local terms energy: -561.265771 where: bonds (distance) C4'-P energy: -101.960 bonds (distance) P-C4' energy: -97.757 flat angles C4'-P-C4' energy: -117.440 flat angles P-C4'-P energy: -67.489 tors. eta vs tors. theta energy: -176.620 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -1924.904974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.904974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.853682 (E_RNA) where: Base-Base interactions energy: -1379.224 where: short stacking energy: -566.997 Base-Backbone interact. energy: 2.436 local terms energy: -554.065385 where: bonds (distance) C4'-P energy: -86.878 bonds (distance) P-C4' energy: -85.314 flat angles C4'-P-C4' energy: -116.798 flat angles P-C4'-P energy: -79.570 tors. eta vs tors. theta energy: -185.507 Dist. restrs. and SS energy: 5.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -1884.748666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.748666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.793991 (E_RNA) where: Base-Base interactions energy: -1348.703 where: short stacking energy: -559.882 Base-Backbone interact. energy: -0.000 local terms energy: -541.090859 where: bonds (distance) C4'-P energy: -82.510 bonds (distance) P-C4' energy: -92.240 flat angles C4'-P-C4' energy: -117.830 flat angles P-C4'-P energy: -75.913 tors. eta vs tors. theta energy: -172.598 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -1759.992671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.992671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.122464 (E_RNA) where: Base-Base interactions energy: -1278.812 where: short stacking energy: -518.032 Base-Backbone interact. energy: 4.222 local terms energy: -493.532934 where: bonds (distance) C4'-P energy: -89.525 bonds (distance) P-C4' energy: -78.205 flat angles C4'-P-C4' energy: -105.668 flat angles P-C4'-P energy: -64.968 tors. eta vs tors. theta energy: -155.168 Dist. restrs. and SS energy: 8.130 (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: 1 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -1678.148041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.148041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.095643 (E_RNA) where: Base-Base interactions energy: -1212.586 where: short stacking energy: -476.134 Base-Backbone interact. energy: 0.499 local terms energy: -477.008207 where: bonds (distance) C4'-P energy: -68.273 bonds (distance) P-C4' energy: -92.265 flat angles C4'-P-C4' energy: -102.133 flat angles P-C4'-P energy: -67.625 tors. eta vs tors. theta energy: -146.713 Dist. restrs. and SS energy: 10.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -1612.279702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.279702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.361984 (E_RNA) where: Base-Base interactions energy: -1158.333 where: short stacking energy: -466.045 Base-Backbone interact. energy: -0.416 local terms energy: -473.613003 where: bonds (distance) C4'-P energy: -75.702 bonds (distance) P-C4' energy: -75.330 flat angles C4'-P-C4' energy: -105.997 flat angles P-C4'-P energy: -58.629 tors. eta vs tors. theta energy: -157.955 Dist. restrs. and SS energy: 20.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -1495.738427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.738427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.126362 (E_RNA) where: Base-Base interactions energy: -1080.764 where: short stacking energy: -411.690 Base-Backbone interact. energy: 0.099 local terms energy: -428.461483 where: bonds (distance) C4'-P energy: -67.071 bonds (distance) P-C4' energy: -81.281 flat angles C4'-P-C4' energy: -90.825 flat angles P-C4'-P energy: -63.600 tors. eta vs tors. theta energy: -125.685 Dist. restrs. and SS energy: 13.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -2108.489913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.489913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.618600 (E_RNA) where: Base-Base interactions energy: -1500.517 where: short stacking energy: -599.324 Base-Backbone interact. energy: -0.222 local terms energy: -612.880358 where: bonds (distance) C4'-P energy: -102.267 bonds (distance) P-C4' energy: -110.191 flat angles C4'-P-C4' energy: -131.568 flat angles P-C4'-P energy: -81.376 tors. eta vs tors. theta energy: -187.479 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -2097.620352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.620352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.898229 (E_RNA) where: Base-Base interactions energy: -1499.569 where: short stacking energy: -621.860 Base-Backbone interact. energy: 1.190 local terms energy: -602.519139 where: bonds (distance) C4'-P energy: -98.197 bonds (distance) P-C4' energy: -101.809 flat angles C4'-P-C4' energy: -122.348 flat angles P-C4'-P energy: -85.180 tors. eta vs tors. theta energy: -194.985 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -2031.906287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.906287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.740915 (E_RNA) where: Base-Base interactions energy: -1427.039 where: short stacking energy: -584.494 Base-Backbone interact. energy: -0.791 local terms energy: -607.910504 where: bonds (distance) C4'-P energy: -98.811 bonds (distance) P-C4' energy: -98.347 flat angles C4'-P-C4' energy: -120.340 flat angles P-C4'-P energy: -96.041 tors. eta vs tors. theta energy: -194.372 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1971.854069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.854069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.669003 (E_RNA) where: Base-Base interactions energy: -1396.368 where: short stacking energy: -583.767 Base-Backbone interact. energy: -0.727 local terms energy: -581.574237 where: bonds (distance) C4'-P energy: -109.283 bonds (distance) P-C4' energy: -91.710 flat angles C4'-P-C4' energy: -112.758 flat angles P-C4'-P energy: -85.807 tors. eta vs tors. theta energy: -182.016 Dist. restrs. and SS energy: 6.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1957.537974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.537974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.254682 (E_RNA) where: Base-Base interactions energy: -1398.010 where: short stacking energy: -557.924 Base-Backbone interact. energy: -0.425 local terms energy: -563.819915 where: bonds (distance) C4'-P energy: -87.481 bonds (distance) P-C4' energy: -96.515 flat angles C4'-P-C4' energy: -115.630 flat angles P-C4'-P energy: -84.972 tors. eta vs tors. theta energy: -179.222 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -1871.726113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.726113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.097215 (E_RNA) where: Base-Base interactions energy: -1315.873 where: short stacking energy: -529.924 Base-Backbone interact. energy: -2.251 local terms energy: -558.973629 where: bonds (distance) C4'-P energy: -90.404 bonds (distance) P-C4' energy: -105.959 flat angles C4'-P-C4' energy: -106.891 flat angles P-C4'-P energy: -81.314 tors. eta vs tors. theta energy: -174.405 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: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -1788.612265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.612265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.071708 (E_RNA) where: Base-Base interactions energy: -1292.497 where: short stacking energy: -515.907 Base-Backbone interact. energy: -0.377 local terms energy: -507.198110 where: bonds (distance) C4'-P energy: -88.084 bonds (distance) P-C4' energy: -72.055 flat angles C4'-P-C4' energy: -114.571 flat angles P-C4'-P energy: -72.187 tors. eta vs tors. theta energy: -160.300 Dist. restrs. and SS energy: 11.459 (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: 4 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -1662.760824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.562213 (E_RNA) where: Base-Base interactions energy: -1185.270 where: short stacking energy: -485.125 Base-Backbone interact. energy: -0.504 local terms energy: -486.788580 where: bonds (distance) C4'-P energy: -91.503 bonds (distance) P-C4' energy: -71.925 flat angles C4'-P-C4' energy: -109.813 flat angles P-C4'-P energy: -68.144 tors. eta vs tors. theta energy: -145.402 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -1597.093248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.093248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.570170 (E_RNA) where: Base-Base interactions energy: -1150.030 where: short stacking energy: -451.943 Base-Backbone interact. energy: -1.176 local terms energy: -459.363648 where: bonds (distance) C4'-P energy: -74.666 bonds (distance) P-C4' energy: -70.533 flat angles C4'-P-C4' energy: -107.123 flat angles P-C4'-P energy: -66.235 tors. eta vs tors. theta energy: -140.806 Dist. restrs. and SS energy: 13.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -1482.766596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.766596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.137156 (E_RNA) where: Base-Base interactions energy: -1084.759 where: short stacking energy: -428.524 Base-Backbone interact. energy: -2.048 local terms energy: -417.330103 where: bonds (distance) C4'-P energy: -75.167 bonds (distance) P-C4' energy: -76.793 flat angles C4'-P-C4' energy: -85.738 flat angles P-C4'-P energy: -52.999 tors. eta vs tors. theta energy: -126.633 Dist. restrs. and SS energy: 21.371 (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: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -2101.448089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.448089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.949838 (E_RNA) where: Base-Base interactions energy: -1495.843 where: short stacking energy: -597.810 Base-Backbone interact. energy: -1.517 local terms energy: -608.589388 where: bonds (distance) C4'-P energy: -96.171 bonds (distance) P-C4' energy: -110.162 flat angles C4'-P-C4' energy: -124.619 flat angles P-C4'-P energy: -84.748 tors. eta vs tors. theta energy: -192.888 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: 2, replica: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -2076.975312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.975312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.299991 (E_RNA) where: Base-Base interactions energy: -1470.469 where: short stacking energy: -614.401 Base-Backbone interact. energy: -1.871 local terms energy: -609.959957 where: bonds (distance) C4'-P energy: -99.428 bonds (distance) P-C4' energy: -104.268 flat angles C4'-P-C4' energy: -124.766 flat angles P-C4'-P energy: -90.929 tors. eta vs tors. theta energy: -190.569 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -2043.789257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.789257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.636144 (E_RNA) where: Base-Base interactions energy: -1451.685 where: short stacking energy: -594.504 Base-Backbone interact. energy: -0.938 local terms energy: -596.013020 where: bonds (distance) C4'-P energy: -109.207 bonds (distance) P-C4' energy: -105.436 flat angles C4'-P-C4' energy: -120.177 flat angles P-C4'-P energy: -81.140 tors. eta vs tors. theta energy: -180.053 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -1959.391810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.391810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.912519 (E_RNA) where: Base-Base interactions energy: -1412.981 where: short stacking energy: -576.053 Base-Backbone interact. energy: 0.063 local terms energy: -551.994251 where: bonds (distance) C4'-P energy: -88.084 bonds (distance) P-C4' energy: -84.948 flat angles C4'-P-C4' energy: -119.244 flat angles P-C4'-P energy: -78.535 tors. eta vs tors. theta energy: -181.184 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1946.972440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.972440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.601231 (E_RNA) where: Base-Base interactions energy: -1369.288 where: short stacking energy: -575.082 Base-Backbone interact. energy: -2.822 local terms energy: -582.491771 where: bonds (distance) C4'-P energy: -101.815 bonds (distance) P-C4' energy: -102.710 flat angles C4'-P-C4' energy: -116.674 flat angles P-C4'-P energy: -71.794 tors. eta vs tors. theta energy: -189.499 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -1847.193471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.193471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.809271 (E_RNA) where: Base-Base interactions energy: -1337.108 where: short stacking energy: -543.281 Base-Backbone interact. energy: -0.956 local terms energy: -513.745233 where: bonds (distance) C4'-P energy: -70.228 bonds (distance) P-C4' energy: -87.965 flat angles C4'-P-C4' energy: -116.308 flat angles P-C4'-P energy: -67.929 tors. eta vs tors. theta energy: -171.316 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: 7, replica: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -1755.460423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.460423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.450638 (E_RNA) where: Base-Base interactions energy: -1285.093 where: short stacking energy: -518.830 Base-Backbone interact. energy: -2.119 local terms energy: -479.238530 where: bonds (distance) C4'-P energy: -67.926 bonds (distance) P-C4' energy: -84.764 flat angles C4'-P-C4' energy: -96.133 flat angles P-C4'-P energy: -70.742 tors. eta vs tors. theta energy: -159.673 Dist. restrs. and SS energy: 10.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -1705.960060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.960060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.960209 (E_RNA) where: Base-Base interactions energy: -1237.470 where: short stacking energy: -491.264 Base-Backbone interact. energy: 0.181 local terms energy: -482.671404 where: bonds (distance) C4'-P energy: -76.319 bonds (distance) P-C4' energy: -90.376 flat angles C4'-P-C4' energy: -97.572 flat angles P-C4'-P energy: -66.375 tors. eta vs tors. theta energy: -152.030 Dist. restrs. and SS energy: 14.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -1617.145442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.145442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.192570 (E_RNA) where: Base-Base interactions energy: -1154.974 where: short stacking energy: -460.430 Base-Backbone interact. energy: -1.944 local terms energy: -479.273682 where: bonds (distance) C4'-P energy: -88.067 bonds (distance) P-C4' energy: -76.106 flat angles C4'-P-C4' energy: -109.863 flat angles P-C4'-P energy: -69.701 tors. eta vs tors. theta energy: -135.536 Dist. restrs. and SS energy: 19.047 (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: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -1468.551563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1468.551563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1491.758225 (E_RNA) where: Base-Base interactions energy: -1066.141 where: short stacking energy: -408.661 Base-Backbone interact. energy: 2.420 local terms energy: -428.038083 where: bonds (distance) C4'-P energy: -81.837 bonds (distance) P-C4' energy: -81.277 flat angles C4'-P-C4' energy: -81.999 flat angles P-C4'-P energy: -61.859 tors. eta vs tors. theta energy: -121.067 Dist. restrs. and SS energy: 23.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -2106.684694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.684694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.179755 (E_RNA) where: Base-Base interactions energy: -1502.458 where: short stacking energy: -597.909 Base-Backbone interact. energy: -0.368 local terms energy: -610.353679 where: bonds (distance) C4'-P energy: -103.465 bonds (distance) P-C4' energy: -103.283 flat angles C4'-P-C4' energy: -123.864 flat angles P-C4'-P energy: -91.692 tors. eta vs tors. theta energy: -188.050 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -2066.164324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.164324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.538221 (E_RNA) where: Base-Base interactions energy: -1455.842 where: short stacking energy: -610.177 Base-Backbone interact. energy: -0.762 local terms energy: -614.933720 where: bonds (distance) C4'-P energy: -99.919 bonds (distance) P-C4' energy: -111.083 flat angles C4'-P-C4' energy: -131.973 flat angles P-C4'-P energy: -86.515 tors. eta vs tors. theta energy: -185.444 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -2052.072355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.072355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.291215 (E_RNA) where: Base-Base interactions energy: -1470.439 where: short stacking energy: -601.817 Base-Backbone interact. energy: 0.104 local terms energy: -586.956283 where: bonds (distance) C4'-P energy: -106.409 bonds (distance) P-C4' energy: -93.264 flat angles C4'-P-C4' energy: -118.683 flat angles P-C4'-P energy: -76.735 tors. eta vs tors. theta energy: -191.866 Dist. restrs. and SS energy: 5.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -2004.677817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.677817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.673722 (E_RNA) where: Base-Base interactions energy: -1403.401 where: short stacking energy: -594.210 Base-Backbone interact. energy: -1.104 local terms energy: -604.168532 where: bonds (distance) C4'-P energy: -103.372 bonds (distance) P-C4' energy: -93.087 flat angles C4'-P-C4' energy: -124.881 flat angles P-C4'-P energy: -93.442 tors. eta vs tors. theta energy: -189.386 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -1915.946136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.946136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.941938 (E_RNA) where: Base-Base interactions energy: -1380.389 where: short stacking energy: -535.240 Base-Backbone interact. energy: -0.768 local terms energy: -539.784851 where: bonds (distance) C4'-P energy: -93.200 bonds (distance) P-C4' energy: -91.706 flat angles C4'-P-C4' energy: -105.234 flat angles P-C4'-P energy: -77.809 tors. eta vs tors. theta energy: -171.836 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -1837.041266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.041266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.092116 (E_RNA) where: Base-Base interactions energy: -1316.817 where: short stacking energy: -545.409 Base-Backbone interact. energy: 2.294 local terms energy: -527.568809 where: bonds (distance) C4'-P energy: -78.842 bonds (distance) P-C4' energy: -92.382 flat angles C4'-P-C4' energy: -117.973 flat angles P-C4'-P energy: -69.708 tors. eta vs tors. theta energy: -168.663 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: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -1754.755885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.755885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.572206 (E_RNA) where: Base-Base interactions energy: -1268.450 where: short stacking energy: -514.579 Base-Backbone interact. energy: -2.438 local terms energy: -492.684737 where: bonds (distance) C4'-P energy: -86.477 bonds (distance) P-C4' energy: -74.245 flat angles C4'-P-C4' energy: -104.965 flat angles P-C4'-P energy: -64.954 tors. eta vs tors. theta energy: -162.044 Dist. restrs. and SS energy: 8.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -1703.341556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.341556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.941423 (E_RNA) where: Base-Base interactions energy: -1243.259 where: short stacking energy: -500.218 Base-Backbone interact. energy: 0.264 local terms energy: -466.947269 where: bonds (distance) C4'-P energy: -62.048 bonds (distance) P-C4' energy: -96.878 flat angles C4'-P-C4' energy: -93.292 flat angles P-C4'-P energy: -65.696 tors. eta vs tors. theta energy: -149.033 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -1604.195623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.195623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.266544 (E_RNA) where: Base-Base interactions energy: -1128.129 where: short stacking energy: -449.672 Base-Backbone interact. energy: -0.110 local terms energy: -491.027564 where: bonds (distance) C4'-P energy: -91.622 bonds (distance) P-C4' energy: -98.748 flat angles C4'-P-C4' energy: -103.211 flat angles P-C4'-P energy: -58.210 tors. eta vs tors. theta energy: -139.236 Dist. restrs. and SS energy: 15.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -1502.671598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1502.671598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.224929 (E_RNA) where: Base-Base interactions energy: -1072.170 where: short stacking energy: -394.954 Base-Backbone interact. energy: -1.248 local terms energy: -441.806792 where: bonds (distance) C4'-P energy: -88.671 bonds (distance) P-C4' energy: -74.090 flat angles C4'-P-C4' energy: -90.763 flat angles P-C4'-P energy: -68.085 tors. eta vs tors. theta energy: -120.198 Dist. restrs. and SS energy: 12.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -2100.728561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.728561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.803110 (E_RNA) where: Base-Base interactions energy: -1482.266 where: short stacking energy: -599.549 Base-Backbone interact. energy: -1.954 local terms energy: -623.582942 where: bonds (distance) C4'-P energy: -104.044 bonds (distance) P-C4' energy: -110.170 flat angles C4'-P-C4' energy: -126.167 flat angles P-C4'-P energy: -91.255 tors. eta vs tors. theta energy: -191.947 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -2057.730802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.730802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.383293 (E_RNA) where: Base-Base interactions energy: -1465.984 where: short stacking energy: -611.022 Base-Backbone interact. energy: -0.702 local terms energy: -594.696959 where: bonds (distance) C4'-P energy: -94.608 bonds (distance) P-C4' energy: -103.454 flat angles C4'-P-C4' energy: -120.755 flat angles P-C4'-P energy: -83.917 tors. eta vs tors. theta energy: -191.963 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -2020.226394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.226394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.499665 (E_RNA) where: Base-Base interactions energy: -1447.538 where: short stacking energy: -599.233 Base-Backbone interact. energy: -0.339 local terms energy: -577.622840 where: bonds (distance) C4'-P energy: -94.900 bonds (distance) P-C4' energy: -102.120 flat angles C4'-P-C4' energy: -115.386 flat angles P-C4'-P energy: -79.167 tors. eta vs tors. theta energy: -186.049 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: 4, replica: 3 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1987.961406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.961406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.020214 (E_RNA) where: Base-Base interactions energy: -1408.581 where: short stacking energy: -587.490 Base-Backbone interact. energy: -1.220 local terms energy: -587.218727 where: bonds (distance) C4'-P energy: -109.414 bonds (distance) P-C4' energy: -94.270 flat angles C4'-P-C4' energy: -109.923 flat angles P-C4'-P energy: -85.167 tors. eta vs tors. theta energy: -188.445 Dist. restrs. and SS energy: 9.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1903.786427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.786427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.017940 (E_RNA) where: Base-Base interactions energy: -1348.308 where: short stacking energy: -559.571 Base-Backbone interact. energy: 2.693 local terms energy: -562.402405 where: bonds (distance) C4'-P energy: -81.544 bonds (distance) P-C4' energy: -106.450 flat angles C4'-P-C4' energy: -118.652 flat angles P-C4'-P energy: -77.293 tors. eta vs tors. theta energy: -178.463 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1876.047819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.047819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.331618 (E_RNA) where: Base-Base interactions energy: -1325.092 where: short stacking energy: -547.210 Base-Backbone interact. energy: -1.819 local terms energy: -554.420596 where: bonds (distance) C4'-P energy: -96.714 bonds (distance) P-C4' energy: -90.939 flat angles C4'-P-C4' energy: -115.181 flat angles P-C4'-P energy: -77.145 tors. eta vs tors. theta energy: -174.441 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -1760.501051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.501051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.518930 (E_RNA) where: Base-Base interactions energy: -1258.921 where: short stacking energy: -509.070 Base-Backbone interact. energy: -0.921 local terms energy: -509.676106 where: bonds (distance) C4'-P energy: -87.193 bonds (distance) P-C4' energy: -89.813 flat angles C4'-P-C4' energy: -92.426 flat angles P-C4'-P energy: -84.671 tors. eta vs tors. theta energy: -155.573 Dist. restrs. and SS energy: 9.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -1673.521051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.521051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.600860 (E_RNA) where: Base-Base interactions energy: -1180.128 where: short stacking energy: -479.693 Base-Backbone interact. energy: -0.649 local terms energy: -508.824228 where: bonds (distance) C4'-P energy: -79.134 bonds (distance) P-C4' energy: -95.162 flat angles C4'-P-C4' energy: -115.559 flat angles P-C4'-P energy: -59.299 tors. eta vs tors. theta energy: -159.671 Dist. restrs. and SS energy: 16.080 (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: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -1588.371883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.371883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.496420 (E_RNA) where: Base-Base interactions energy: -1153.715 where: short stacking energy: -459.254 Base-Backbone interact. energy: -3.911 local terms energy: -452.869650 where: bonds (distance) C4'-P energy: -87.939 bonds (distance) P-C4' energy: -82.413 flat angles C4'-P-C4' energy: -90.701 flat angles P-C4'-P energy: -48.385 tors. eta vs tors. theta energy: -143.432 Dist. restrs. and SS energy: 22.125 (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: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -1494.012751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.012751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.650394 (E_RNA) where: Base-Base interactions energy: -1088.937 where: short stacking energy: -445.412 Base-Backbone interact. energy: 0.242 local terms energy: -423.954520 where: bonds (distance) C4'-P energy: -68.883 bonds (distance) P-C4' energy: -78.316 flat angles C4'-P-C4' energy: -104.991 flat angles P-C4'-P energy: -53.693 tors. eta vs tors. theta energy: -118.072 Dist. restrs. and SS energy: 18.638 (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: 2 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -2113.806930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.806930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.690022 (E_RNA) where: Base-Base interactions energy: -1503.228 where: short stacking energy: -609.137 Base-Backbone interact. energy: -0.054 local terms energy: -616.408301 where: bonds (distance) C4'-P energy: -94.415 bonds (distance) P-C4' energy: -104.516 flat angles C4'-P-C4' energy: -125.152 flat angles P-C4'-P energy: -95.988 tors. eta vs tors. theta energy: -196.337 Dist. restrs. and SS energy: 5.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -2072.911605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.911605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.291625 (E_RNA) where: Base-Base interactions energy: -1458.665 where: short stacking energy: -608.456 Base-Backbone interact. energy: -0.561 local terms energy: -618.065137 where: bonds (distance) C4'-P energy: -104.905 bonds (distance) P-C4' energy: -108.732 flat angles C4'-P-C4' energy: -123.705 flat angles P-C4'-P energy: -89.937 tors. eta vs tors. theta energy: -190.786 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -2049.416442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.416442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.732384 (E_RNA) where: Base-Base interactions energy: -1464.724 where: short stacking energy: -609.584 Base-Backbone interact. energy: 1.988 local terms energy: -590.996711 where: bonds (distance) C4'-P energy: -107.198 bonds (distance) P-C4' energy: -103.414 flat angles C4'-P-C4' energy: -117.368 flat angles P-C4'-P energy: -75.975 tors. eta vs tors. theta energy: -187.042 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1980.631748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.631748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.683720 (E_RNA) where: Base-Base interactions energy: -1422.944 where: short stacking energy: -589.420 Base-Backbone interact. energy: -0.763 local terms energy: -560.977147 where: bonds (distance) C4'-P energy: -88.841 bonds (distance) P-C4' energy: -94.018 flat angles C4'-P-C4' energy: -118.898 flat angles P-C4'-P energy: -73.989 tors. eta vs tors. theta energy: -185.231 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1881.514936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.514936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.316414 (E_RNA) where: Base-Base interactions energy: -1346.259 where: short stacking energy: -556.534 Base-Backbone interact. energy: -0.936 local terms energy: -539.121517 where: bonds (distance) C4'-P energy: -91.822 bonds (distance) P-C4' energy: -107.911 flat angles C4'-P-C4' energy: -107.839 flat angles P-C4'-P energy: -66.940 tors. eta vs tors. theta energy: -164.609 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -1894.407981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.407981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.140287 (E_RNA) where: Base-Base interactions energy: -1361.715 where: short stacking energy: -553.770 Base-Backbone interact. energy: 1.118 local terms energy: -539.542715 where: bonds (distance) C4'-P energy: -98.932 bonds (distance) P-C4' energy: -72.485 flat angles C4'-P-C4' energy: -115.123 flat angles P-C4'-P energy: -78.346 tors. eta vs tors. theta energy: -174.656 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -1718.663942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.663942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.291529 (E_RNA) where: Base-Base interactions energy: -1222.225 where: short stacking energy: -505.749 Base-Backbone interact. energy: -1.182 local terms energy: -504.884528 where: bonds (distance) C4'-P energy: -87.383 bonds (distance) P-C4' energy: -92.142 flat angles C4'-P-C4' energy: -97.027 flat angles P-C4'-P energy: -73.999 tors. eta vs tors. theta energy: -154.334 Dist. restrs. and SS energy: 9.628 (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: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -1663.186614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.186614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.857179 (E_RNA) where: Base-Base interactions energy: -1177.429 where: short stacking energy: -469.954 Base-Backbone interact. energy: -1.269 local terms energy: -501.159231 where: bonds (distance) C4'-P energy: -77.059 bonds (distance) P-C4' energy: -99.963 flat angles C4'-P-C4' energy: -108.423 flat angles P-C4'-P energy: -64.257 tors. eta vs tors. theta energy: -151.457 Dist. restrs. and SS energy: 16.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -1581.319468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.319468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.983983 (E_RNA) where: Base-Base interactions energy: -1153.263 where: short stacking energy: -467.045 Base-Backbone interact. energy: 0.038 local terms energy: -447.759394 where: bonds (distance) C4'-P energy: -85.272 bonds (distance) P-C4' energy: -79.727 flat angles C4'-P-C4' energy: -96.077 flat angles P-C4'-P energy: -63.168 tors. eta vs tors. theta energy: -123.515 Dist. restrs. and SS energy: 19.665 (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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -1516.583658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.583658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1532.566716 (E_RNA) where: Base-Base interactions energy: -1077.946 where: short stacking energy: -440.215 Base-Backbone interact. energy: 0.351 local terms energy: -454.971225 where: bonds (distance) C4'-P energy: -91.029 bonds (distance) P-C4' energy: -82.647 flat angles C4'-P-C4' energy: -107.749 flat angles P-C4'-P energy: -50.342 tors. eta vs tors. theta energy: -123.204 Dist. restrs. and SS energy: 15.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -2114.568969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.568969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.773639 (E_RNA) where: Base-Base interactions energy: -1494.187 where: short stacking energy: -617.435 Base-Backbone interact. energy: -1.059 local terms energy: -623.527542 where: bonds (distance) C4'-P energy: -104.554 bonds (distance) P-C4' energy: -112.360 flat angles C4'-P-C4' energy: -130.661 flat angles P-C4'-P energy: -89.959 tors. eta vs tors. theta energy: -185.994 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -2075.282534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.282534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.681336 (E_RNA) where: Base-Base interactions energy: -1474.448 where: short stacking energy: -609.144 Base-Backbone interact. energy: 0.266 local terms energy: -605.499348 where: bonds (distance) C4'-P energy: -100.914 bonds (distance) P-C4' energy: -103.473 flat angles C4'-P-C4' energy: -119.790 flat angles P-C4'-P energy: -87.341 tors. eta vs tors. theta energy: -193.981 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: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -2043.448557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.448557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.409258 (E_RNA) where: Base-Base interactions energy: -1447.065 where: short stacking energy: -597.667 Base-Backbone interact. energy: -0.663 local terms energy: -600.680905 where: bonds (distance) C4'-P energy: -106.303 bonds (distance) P-C4' energy: -103.873 flat angles C4'-P-C4' energy: -119.176 flat angles P-C4'-P energy: -83.452 tors. eta vs tors. theta energy: -187.877 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1968.909200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.909200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.410899 (E_RNA) where: Base-Base interactions energy: -1395.364 where: short stacking energy: -573.883 Base-Backbone interact. energy: -0.849 local terms energy: -582.197420 where: bonds (distance) C4'-P energy: -104.645 bonds (distance) P-C4' energy: -96.936 flat angles C4'-P-C4' energy: -117.122 flat angles P-C4'-P energy: -81.971 tors. eta vs tors. theta energy: -181.523 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -1931.728540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.728540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.782377 (E_RNA) where: Base-Base interactions energy: -1382.871 where: short stacking energy: -580.775 Base-Backbone interact. energy: -0.455 local terms energy: -552.456745 where: bonds (distance) C4'-P energy: -91.332 bonds (distance) P-C4' energy: -89.333 flat angles C4'-P-C4' energy: -116.166 flat angles P-C4'-P energy: -76.236 tors. eta vs tors. theta energy: -179.389 Dist. restrs. and SS energy: 4.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -1871.813472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.813472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.925583 (E_RNA) where: Base-Base interactions energy: -1340.121 where: short stacking energy: -533.338 Base-Backbone interact. energy: -0.874 local terms energy: -536.930063 where: bonds (distance) C4'-P energy: -81.340 bonds (distance) P-C4' energy: -102.510 flat angles C4'-P-C4' energy: -115.980 flat angles P-C4'-P energy: -70.375 tors. eta vs tors. theta energy: -166.725 Dist. restrs. and SS energy: 6.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -1714.734204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.734204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.810227 (E_RNA) where: Base-Base interactions energy: -1244.984 where: short stacking energy: -495.247 Base-Backbone interact. energy: -1.537 local terms energy: -480.289551 where: bonds (distance) C4'-P energy: -85.822 bonds (distance) P-C4' energy: -77.121 flat angles C4'-P-C4' energy: -99.342 flat angles P-C4'-P energy: -65.395 tors. eta vs tors. theta energy: -152.609 Dist. restrs. and SS energy: 12.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -1719.877522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.877522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.260793 (E_RNA) where: Base-Base interactions energy: -1233.318 where: short stacking energy: -473.835 Base-Backbone interact. energy: 0.158 local terms energy: -502.100197 where: bonds (distance) C4'-P energy: -95.235 bonds (distance) P-C4' energy: -92.080 flat angles C4'-P-C4' energy: -91.733 flat angles P-C4'-P energy: -67.393 tors. eta vs tors. theta energy: -155.660 Dist. restrs. and SS energy: 15.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -1555.719106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.719106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.327551 (E_RNA) where: Base-Base interactions energy: -1140.008 where: short stacking energy: -427.315 Base-Backbone interact. energy: -2.755 local terms energy: -431.564859 where: bonds (distance) C4'-P energy: -67.443 bonds (distance) P-C4' energy: -71.924 flat angles C4'-P-C4' energy: -104.309 flat angles P-C4'-P energy: -68.132 tors. eta vs tors. theta energy: -119.757 Dist. restrs. and SS energy: 18.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -1522.158540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1522.158540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.337575 (E_RNA) where: Base-Base interactions energy: -1122.532 where: short stacking energy: -457.628 Base-Backbone interact. energy: 0.239 local terms energy: -417.044254 where: bonds (distance) C4'-P energy: -68.666 bonds (distance) P-C4' energy: -60.649 flat angles C4'-P-C4' energy: -91.897 flat angles P-C4'-P energy: -64.898 tors. eta vs tors. theta energy: -130.933 Dist. restrs. and SS energy: 17.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -2109.129639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.129639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.825238 (E_RNA) where: Base-Base interactions energy: -1499.491 where: short stacking energy: -605.519 Base-Backbone interact. energy: -0.899 local terms energy: -613.435632 where: bonds (distance) C4'-P energy: -113.417 bonds (distance) P-C4' energy: -103.336 flat angles C4'-P-C4' energy: -124.497 flat angles P-C4'-P energy: -86.333 tors. eta vs tors. theta energy: -185.853 Dist. restrs. and SS energy: 4.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -2074.348528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.348528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.946427 (E_RNA) where: Base-Base interactions energy: -1490.389 where: short stacking energy: -598.603 Base-Backbone interact. energy: -1.251 local terms energy: -586.306007 where: bonds (distance) C4'-P energy: -91.858 bonds (distance) P-C4' energy: -86.891 flat angles C4'-P-C4' energy: -131.590 flat angles P-C4'-P energy: -88.653 tors. eta vs tors. theta energy: -187.313 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -2035.527719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.527719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.781525 (E_RNA) where: Base-Base interactions energy: -1454.623 where: short stacking energy: -598.080 Base-Backbone interact. energy: 2.269 local terms energy: -587.427415 where: bonds (distance) C4'-P energy: -111.254 bonds (distance) P-C4' energy: -97.868 flat angles C4'-P-C4' energy: -118.730 flat angles P-C4'-P energy: -80.266 tors. eta vs tors. theta energy: -179.309 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1971.174847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.174847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.476619 (E_RNA) where: Base-Base interactions energy: -1398.271 where: short stacking energy: -583.779 Base-Backbone interact. energy: -0.519 local terms energy: -577.686528 where: bonds (distance) C4'-P energy: -82.963 bonds (distance) P-C4' energy: -95.302 flat angles C4'-P-C4' energy: -130.973 flat angles P-C4'-P energy: -85.927 tors. eta vs tors. theta energy: -182.521 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1912.209893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.209893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.222580 (E_RNA) where: Base-Base interactions energy: -1343.113 where: short stacking energy: -535.740 Base-Backbone interact. energy: 0.505 local terms energy: -573.614271 where: bonds (distance) C4'-P energy: -101.078 bonds (distance) P-C4' energy: -101.492 flat angles C4'-P-C4' energy: -115.017 flat angles P-C4'-P energy: -87.963 tors. eta vs tors. theta energy: -168.064 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: 6, replica: 9 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -1874.006692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.006692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.427082 (E_RNA) where: Base-Base interactions energy: -1345.609 where: short stacking energy: -542.239 Base-Backbone interact. energy: 0.140 local terms energy: -533.958386 where: bonds (distance) C4'-P energy: -88.000 bonds (distance) P-C4' energy: -89.334 flat angles C4'-P-C4' energy: -113.887 flat angles P-C4'-P energy: -80.456 tors. eta vs tors. theta energy: -162.281 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -1782.479462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.479462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.256930 (E_RNA) where: Base-Base interactions energy: -1278.698 where: short stacking energy: -479.276 Base-Backbone interact. energy: -0.620 local terms energy: -509.938920 where: bonds (distance) C4'-P energy: -80.945 bonds (distance) P-C4' energy: -94.885 flat angles C4'-P-C4' energy: -110.315 flat angles P-C4'-P energy: -68.166 tors. eta vs tors. theta energy: -155.627 Dist. restrs. and SS energy: 6.777 (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: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -1699.747685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.747685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.053925 (E_RNA) where: Base-Base interactions energy: -1200.809 where: short stacking energy: -494.669 Base-Backbone interact. energy: 1.506 local terms energy: -514.751414 where: bonds (distance) C4'-P energy: -94.338 bonds (distance) P-C4' energy: -97.578 flat angles C4'-P-C4' energy: -101.510 flat angles P-C4'-P energy: -63.237 tors. eta vs tors. theta energy: -158.089 Dist. restrs. and SS energy: 14.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -1525.858196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.858196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.913327 (E_RNA) where: Base-Base interactions energy: -1106.308 where: short stacking energy: -440.670 Base-Backbone interact. energy: 4.347 local terms energy: -438.952661 where: bonds (distance) C4'-P energy: -75.517 bonds (distance) P-C4' energy: -91.432 flat angles C4'-P-C4' energy: -100.238 flat angles P-C4'-P energy: -56.838 tors. eta vs tors. theta energy: -114.928 Dist. restrs. and SS energy: 15.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -1518.395095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.395095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.467307 (E_RNA) where: Base-Base interactions energy: -1093.719 where: short stacking energy: -435.627 Base-Backbone interact. energy: -3.178 local terms energy: -443.569818 where: bonds (distance) C4'-P energy: -80.694 bonds (distance) P-C4' energy: -75.165 flat angles C4'-P-C4' energy: -105.977 flat angles P-C4'-P energy: -43.764 tors. eta vs tors. theta energy: -137.971 Dist. restrs. and SS energy: 22.072 (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: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -2108.607317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.607317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.361777 (E_RNA) where: Base-Base interactions energy: -1508.824 where: short stacking energy: -615.768 Base-Backbone interact. energy: -0.328 local terms energy: -606.210128 where: bonds (distance) C4'-P energy: -103.297 bonds (distance) P-C4' energy: -104.058 flat angles C4'-P-C4' energy: -119.735 flat angles P-C4'-P energy: -87.177 tors. eta vs tors. theta energy: -191.943 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: 5 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -2056.064854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.064854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.604730 (E_RNA) where: Base-Base interactions energy: -1475.291 where: short stacking energy: -589.067 Base-Backbone interact. energy: 1.402 local terms energy: -587.715395 where: bonds (distance) C4'-P energy: -96.697 bonds (distance) P-C4' energy: -102.513 flat angles C4'-P-C4' energy: -116.129 flat angles P-C4'-P energy: -89.408 tors. eta vs tors. theta energy: -182.969 Dist. restrs. and SS energy: 5.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -2037.396285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.396285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.010395 (E_RNA) where: Base-Base interactions energy: -1447.669 where: short stacking energy: -587.391 Base-Backbone interact. energy: -0.957 local terms energy: -593.384600 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -97.787 flat angles C4'-P-C4' energy: -121.913 flat angles P-C4'-P energy: -85.316 tors. eta vs tors. theta energy: -189.778 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1961.602506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.602506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.456021 (E_RNA) where: Base-Base interactions energy: -1401.064 where: short stacking energy: -563.846 Base-Backbone interact. energy: -0.492 local terms energy: -564.899680 where: bonds (distance) C4'-P energy: -96.542 bonds (distance) P-C4' energy: -95.420 flat angles C4'-P-C4' energy: -114.503 flat angles P-C4'-P energy: -77.760 tors. eta vs tors. theta energy: -180.675 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -1923.859738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.859738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.589924 (E_RNA) where: Base-Base interactions energy: -1365.182 where: short stacking energy: -556.651 Base-Backbone interact. energy: -0.929 local terms energy: -562.478674 where: bonds (distance) C4'-P energy: -93.824 bonds (distance) P-C4' energy: -95.015 flat angles C4'-P-C4' energy: -115.266 flat angles P-C4'-P energy: -82.176 tors. eta vs tors. theta energy: -176.198 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: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -1890.706644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.706644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.423460 (E_RNA) where: Base-Base interactions energy: -1339.895 where: short stacking energy: -536.670 Base-Backbone interact. energy: -0.801 local terms energy: -554.727399 where: bonds (distance) C4'-P energy: -91.214 bonds (distance) P-C4' energy: -95.743 flat angles C4'-P-C4' energy: -117.776 flat angles P-C4'-P energy: -77.547 tors. eta vs tors. theta energy: -172.447 Dist. restrs. and SS energy: 4.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -1808.783725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.783725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.891263 (E_RNA) where: Base-Base interactions energy: -1299.476 where: short stacking energy: -528.428 Base-Backbone interact. energy: 0.705 local terms energy: -521.120066 where: bonds (distance) C4'-P energy: -90.886 bonds (distance) P-C4' energy: -91.292 flat angles C4'-P-C4' energy: -116.027 flat angles P-C4'-P energy: -64.248 tors. eta vs tors. theta energy: -158.667 Dist. restrs. and SS energy: 11.108 (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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -1733.163091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.163091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.978866 (E_RNA) where: Base-Base interactions energy: -1267.764 where: short stacking energy: -517.149 Base-Backbone interact. energy: -0.155 local terms energy: -480.059154 where: bonds (distance) C4'-P energy: -78.205 bonds (distance) P-C4' energy: -66.016 flat angles C4'-P-C4' energy: -114.321 flat angles P-C4'-P energy: -68.744 tors. eta vs tors. theta energy: -152.772 Dist. restrs. and SS energy: 14.816 (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: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -1572.262755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.262755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.065662 (E_RNA) where: Base-Base interactions energy: -1119.490 where: short stacking energy: -445.579 Base-Backbone interact. energy: 0.271 local terms energy: -466.846200 where: bonds (distance) C4'-P energy: -83.552 bonds (distance) P-C4' energy: -89.865 flat angles C4'-P-C4' energy: -90.750 flat angles P-C4'-P energy: -74.323 tors. eta vs tors. theta energy: -128.357 Dist. restrs. and SS energy: 13.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -1529.536160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.536160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.974942 (E_RNA) where: Base-Base interactions energy: -1110.423 where: short stacking energy: -433.650 Base-Backbone interact. energy: -1.109 local terms energy: -440.442208 where: bonds (distance) C4'-P energy: -77.374 bonds (distance) P-C4' energy: -84.994 flat angles C4'-P-C4' energy: -103.651 flat angles P-C4'-P energy: -52.191 tors. eta vs tors. theta energy: -122.232 Dist. restrs. and SS energy: 22.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -2123.997243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.997243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.784675 (E_RNA) where: Base-Base interactions energy: -1497.935 where: short stacking energy: -621.500 Base-Backbone interact. energy: -0.327 local terms energy: -630.522966 where: bonds (distance) C4'-P energy: -108.684 bonds (distance) P-C4' energy: -116.857 flat angles C4'-P-C4' energy: -127.100 flat angles P-C4'-P energy: -88.380 tors. eta vs tors. theta energy: -189.503 Dist. restrs. and SS energy: 4.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -2056.179135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.179135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.088597 (E_RNA) where: Base-Base interactions energy: -1478.369 where: short stacking energy: -592.717 Base-Backbone interact. energy: 0.256 local terms energy: -581.975659 where: bonds (distance) C4'-P energy: -90.806 bonds (distance) P-C4' energy: -99.702 flat angles C4'-P-C4' energy: -122.724 flat angles P-C4'-P energy: -79.336 tors. eta vs tors. theta energy: -189.408 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -2042.272343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.272343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.081643 (E_RNA) where: Base-Base interactions energy: -1438.727 where: short stacking energy: -605.172 Base-Backbone interact. energy: -1.052 local terms energy: -606.303424 where: bonds (distance) C4'-P energy: -96.797 bonds (distance) P-C4' energy: -103.935 flat angles C4'-P-C4' energy: -128.614 flat angles P-C4'-P energy: -91.849 tors. eta vs tors. theta energy: -185.108 Dist. restrs. and SS energy: 3.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1980.470588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.470588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.362136 (E_RNA) where: Base-Base interactions energy: -1383.470 where: short stacking energy: -585.832 Base-Backbone interact. energy: -1.542 local terms energy: -600.349706 where: bonds (distance) C4'-P energy: -101.978 bonds (distance) P-C4' energy: -101.199 flat angles C4'-P-C4' energy: -126.251 flat angles P-C4'-P energy: -84.950 tors. eta vs tors. theta energy: -185.972 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1915.357604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.357604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.578363 (E_RNA) where: Base-Base interactions energy: -1364.524 where: short stacking energy: -543.983 Base-Backbone interact. energy: -2.585 local terms energy: -553.469299 where: bonds (distance) C4'-P energy: -95.176 bonds (distance) P-C4' energy: -90.770 flat angles C4'-P-C4' energy: -111.235 flat angles P-C4'-P energy: -75.945 tors. eta vs tors. theta energy: -180.343 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1856.015653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.015653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.339332 (E_RNA) where: Base-Base interactions energy: -1313.657 where: short stacking energy: -517.036 Base-Backbone interact. energy: -0.179 local terms energy: -547.503345 where: bonds (distance) C4'-P energy: -92.868 bonds (distance) P-C4' energy: -93.308 flat angles C4'-P-C4' energy: -112.562 flat angles P-C4'-P energy: -85.176 tors. eta vs tors. theta energy: -163.589 Dist. restrs. and SS energy: 5.324 (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: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -1748.901007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.901007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.894736 (E_RNA) where: Base-Base interactions energy: -1251.543 where: short stacking energy: -514.162 Base-Backbone interact. energy: -0.815 local terms energy: -509.537263 where: bonds (distance) C4'-P energy: -82.851 bonds (distance) P-C4' energy: -85.828 flat angles C4'-P-C4' energy: -102.227 flat angles P-C4'-P energy: -84.158 tors. eta vs tors. theta energy: -154.472 Dist. restrs. and SS energy: 12.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -1691.355307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.355307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.477152 (E_RNA) where: Base-Base interactions energy: -1194.774 where: short stacking energy: -465.382 Base-Backbone interact. energy: -1.139 local terms energy: -505.564071 where: bonds (distance) C4'-P energy: -74.305 bonds (distance) P-C4' energy: -97.676 flat angles C4'-P-C4' energy: -106.485 flat angles P-C4'-P energy: -77.514 tors. eta vs tors. theta energy: -149.584 Dist. restrs. and SS energy: 10.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -1576.617588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.617588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.253752 (E_RNA) where: Base-Base interactions energy: -1125.168 where: short stacking energy: -425.712 Base-Backbone interact. energy: 1.902 local terms energy: -468.987715 where: bonds (distance) C4'-P energy: -102.042 bonds (distance) P-C4' energy: -79.281 flat angles C4'-P-C4' energy: -95.901 flat angles P-C4'-P energy: -59.181 tors. eta vs tors. theta energy: -132.583 Dist. restrs. and SS energy: 15.636 (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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -1496.551036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1496.551036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.639949 (E_RNA) where: Base-Base interactions energy: -1101.348 where: short stacking energy: -411.351 Base-Backbone interact. energy: 2.801 local terms energy: -421.093063 where: bonds (distance) C4'-P energy: -79.430 bonds (distance) P-C4' energy: -73.030 flat angles C4'-P-C4' energy: -95.247 flat angles P-C4'-P energy: -60.273 tors. eta vs tors. theta energy: -113.114 Dist. restrs. and SS energy: 23.089 (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: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -2105.800526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.800526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.553905 (E_RNA) where: Base-Base interactions energy: -1483.184 where: short stacking energy: -599.913 Base-Backbone interact. energy: -1.408 local terms energy: -626.961152 where: bonds (distance) C4'-P energy: -110.638 bonds (distance) P-C4' energy: -107.594 flat angles C4'-P-C4' energy: -129.605 flat angles P-C4'-P energy: -87.925 tors. eta vs tors. theta energy: -191.199 Dist. restrs. and SS energy: 5.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -2070.908657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.908657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.237009 (E_RNA) where: Base-Base interactions energy: -1481.773 where: short stacking energy: -601.224 Base-Backbone interact. energy: -0.255 local terms energy: -594.209253 where: bonds (distance) C4'-P energy: -97.416 bonds (distance) P-C4' energy: -106.552 flat angles C4'-P-C4' energy: -111.514 flat angles P-C4'-P energy: -89.407 tors. eta vs tors. theta energy: -189.320 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -2043.411076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.411076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.969921 (E_RNA) where: Base-Base interactions energy: -1464.486 where: short stacking energy: -594.089 Base-Backbone interact. energy: -2.395 local terms energy: -581.088537 where: bonds (distance) C4'-P energy: -81.231 bonds (distance) P-C4' energy: -104.691 flat angles C4'-P-C4' energy: -128.090 flat angles P-C4'-P energy: -78.855 tors. eta vs tors. theta energy: -188.222 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -1947.481883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.481883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.757756 (E_RNA) where: Base-Base interactions energy: -1382.577 where: short stacking energy: -560.390 Base-Backbone interact. energy: -0.879 local terms energy: -568.302109 where: bonds (distance) C4'-P energy: -97.857 bonds (distance) P-C4' energy: -92.658 flat angles C4'-P-C4' energy: -117.017 flat angles P-C4'-P energy: -85.390 tors. eta vs tors. theta energy: -175.380 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: 5, replica: 10 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1916.137794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.137794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.932279 (E_RNA) where: Base-Base interactions energy: -1355.462 where: short stacking energy: -552.580 Base-Backbone interact. energy: -1.149 local terms energy: -564.321529 where: bonds (distance) C4'-P energy: -99.178 bonds (distance) P-C4' energy: -99.243 flat angles C4'-P-C4' energy: -108.211 flat angles P-C4'-P energy: -81.384 tors. eta vs tors. theta energy: -176.305 Dist. restrs. and SS energy: 4.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -1866.595493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.595493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.313306 (E_RNA) where: Base-Base interactions energy: -1320.010 where: short stacking energy: -519.436 Base-Backbone interact. energy: -1.242 local terms energy: -551.062023 where: bonds (distance) C4'-P energy: -96.143 bonds (distance) P-C4' energy: -106.046 flat angles C4'-P-C4' energy: -120.737 flat angles P-C4'-P energy: -66.498 tors. eta vs tors. theta energy: -161.638 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -1750.058136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.830137 (E_RNA) where: Base-Base interactions energy: -1267.510 where: short stacking energy: -507.544 Base-Backbone interact. energy: -0.681 local terms energy: -488.638689 where: bonds (distance) C4'-P energy: -68.048 bonds (distance) P-C4' energy: -95.534 flat angles C4'-P-C4' energy: -106.860 flat angles P-C4'-P energy: -61.583 tors. eta vs tors. theta energy: -156.614 Dist. restrs. and SS energy: 6.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -1694.709672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.709672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.985681 (E_RNA) where: Base-Base interactions energy: -1230.294 where: short stacking energy: -489.837 Base-Backbone interact. energy: 1.336 local terms energy: -481.027866 where: bonds (distance) C4'-P energy: -83.210 bonds (distance) P-C4' energy: -80.735 flat angles C4'-P-C4' energy: -101.414 flat angles P-C4'-P energy: -65.683 tors. eta vs tors. theta energy: -149.985 Dist. restrs. and SS energy: 15.276 (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: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -1575.962731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.962731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.604937 (E_RNA) where: Base-Base interactions energy: -1148.943 where: short stacking energy: -454.541 Base-Backbone interact. energy: -0.461 local terms energy: -453.200151 where: bonds (distance) C4'-P energy: -86.584 bonds (distance) P-C4' energy: -74.614 flat angles C4'-P-C4' energy: -100.415 flat angles P-C4'-P energy: -56.488 tors. eta vs tors. theta energy: -135.100 Dist. restrs. and SS energy: 26.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -1552.825663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.825663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.234637 (E_RNA) where: Base-Base interactions energy: -1095.079 where: short stacking energy: -427.883 Base-Backbone interact. energy: -0.648 local terms energy: -470.508343 where: bonds (distance) C4'-P energy: -83.615 bonds (distance) P-C4' energy: -79.053 flat angles C4'-P-C4' energy: -101.847 flat angles P-C4'-P energy: -72.565 tors. eta vs tors. theta energy: -133.428 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -2087.571994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.571994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.691913 (E_RNA) where: Base-Base interactions energy: -1484.823 where: short stacking energy: -598.642 Base-Backbone interact. energy: -3.571 local terms energy: -603.297582 where: bonds (distance) C4'-P energy: -105.658 bonds (distance) P-C4' energy: -97.265 flat angles C4'-P-C4' energy: -123.727 flat angles P-C4'-P energy: -89.010 tors. eta vs tors. theta energy: -187.637 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -2065.048945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.048945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.087107 (E_RNA) where: Base-Base interactions energy: -1485.831 where: short stacking energy: -608.270 Base-Backbone interact. energy: 2.215 local terms energy: -586.471324 where: bonds (distance) C4'-P energy: -90.852 bonds (distance) P-C4' energy: -109.550 flat angles C4'-P-C4' energy: -123.713 flat angles P-C4'-P energy: -83.927 tors. eta vs tors. theta energy: -178.428 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -2013.012912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.012912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.792360 (E_RNA) where: Base-Base interactions energy: -1432.511 where: short stacking energy: -594.878 Base-Backbone interact. energy: 0.634 local terms energy: -586.915526 where: bonds (distance) C4'-P energy: -87.941 bonds (distance) P-C4' energy: -103.822 flat angles C4'-P-C4' energy: -121.768 flat angles P-C4'-P energy: -86.247 tors. eta vs tors. theta energy: -187.138 Dist. restrs. and SS energy: 5.779 (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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1917.926152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.926152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.271772 (E_RNA) where: Base-Base interactions energy: -1361.171 where: short stacking energy: -562.715 Base-Backbone interact. energy: -1.762 local terms energy: -559.339174 where: bonds (distance) C4'-P energy: -106.290 bonds (distance) P-C4' energy: -88.302 flat angles C4'-P-C4' energy: -106.619 flat angles P-C4'-P energy: -87.094 tors. eta vs tors. theta energy: -171.034 Dist. restrs. and SS energy: 4.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1938.158575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.158575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.170175 (E_RNA) where: Base-Base interactions energy: -1408.792 where: short stacking energy: -565.098 Base-Backbone interact. energy: -0.403 local terms energy: -533.975031 where: bonds (distance) C4'-P energy: -80.346 bonds (distance) P-C4' energy: -78.577 flat angles C4'-P-C4' energy: -111.637 flat angles P-C4'-P energy: -76.635 tors. eta vs tors. theta energy: -186.780 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -1871.070303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.070303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.398644 (E_RNA) where: Base-Base interactions energy: -1311.634 where: short stacking energy: -549.729 Base-Backbone interact. energy: -1.339 local terms energy: -564.425944 where: bonds (distance) C4'-P energy: -93.041 bonds (distance) P-C4' energy: -90.234 flat angles C4'-P-C4' energy: -118.582 flat angles P-C4'-P energy: -86.843 tors. eta vs tors. theta energy: -175.726 Dist. restrs. and SS energy: 6.328 (S_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: 105 Temperature: 1.200000 Total energy: -1765.753498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.753498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.690116 (E_RNA) where: Base-Base interactions energy: -1260.581 where: short stacking energy: -499.427 Base-Backbone interact. energy: -1.036 local terms energy: -509.072491 where: bonds (distance) C4'-P energy: -92.780 bonds (distance) P-C4' energy: -91.770 flat angles C4'-P-C4' energy: -107.155 flat angles P-C4'-P energy: -68.927 tors. eta vs tors. theta energy: -148.440 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -1714.027547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.027547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.808098 (E_RNA) where: Base-Base interactions energy: -1241.125 where: short stacking energy: -484.176 Base-Backbone interact. energy: 0.543 local terms energy: -482.225651 where: bonds (distance) C4'-P energy: -79.001 bonds (distance) P-C4' energy: -82.178 flat angles C4'-P-C4' energy: -97.882 flat angles P-C4'-P energy: -69.287 tors. eta vs tors. theta energy: -153.878 Dist. restrs. and SS energy: 8.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -1545.294115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.294115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.138777 (E_RNA) where: Base-Base interactions energy: -1122.579 where: short stacking energy: -458.214 Base-Backbone interact. energy: -0.418 local terms energy: -444.141399 where: bonds (distance) C4'-P energy: -61.379 bonds (distance) P-C4' energy: -86.305 flat angles C4'-P-C4' energy: -102.387 flat angles P-C4'-P energy: -56.322 tors. eta vs tors. theta energy: -137.748 Dist. restrs. and SS energy: 21.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -1562.907035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.907035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.207745 (E_RNA) where: Base-Base interactions energy: -1138.072 where: short stacking energy: -468.958 Base-Backbone interact. energy: 2.485 local terms energy: -450.621242 where: bonds (distance) C4'-P energy: -74.421 bonds (distance) P-C4' energy: -81.905 flat angles C4'-P-C4' energy: -103.052 flat angles P-C4'-P energy: -53.462 tors. eta vs tors. theta energy: -137.782 Dist. restrs. and SS energy: 23.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -2101.430988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.430988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.794926 (E_RNA) where: Base-Base interactions energy: -1493.039 where: short stacking energy: -611.739 Base-Backbone interact. energy: -0.271 local terms energy: -613.485251 where: bonds (distance) C4'-P energy: -107.708 bonds (distance) P-C4' energy: -99.805 flat angles C4'-P-C4' energy: -129.829 flat angles P-C4'-P energy: -90.936 tors. eta vs tors. theta energy: -185.207 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -2069.620093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.620093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.915642 (E_RNA) where: Base-Base interactions energy: -1477.868 where: short stacking energy: -593.280 Base-Backbone interact. energy: -2.327 local terms energy: -595.720364 where: bonds (distance) C4'-P energy: -108.250 bonds (distance) P-C4' energy: -97.683 flat angles C4'-P-C4' energy: -118.960 flat angles P-C4'-P energy: -80.390 tors. eta vs tors. theta energy: -190.437 Dist. restrs. and SS energy: 6.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -2023.372412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.372412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.184984 (E_RNA) where: Base-Base interactions energy: -1447.591 where: short stacking energy: -594.505 Base-Backbone interact. energy: 0.123 local terms energy: -580.717526 where: bonds (distance) C4'-P energy: -97.652 bonds (distance) P-C4' energy: -103.950 flat angles C4'-P-C4' energy: -115.261 flat angles P-C4'-P energy: -79.777 tors. eta vs tors. theta energy: -184.079 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1932.628065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.628065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.283627 (E_RNA) where: Base-Base interactions energy: -1365.640 where: short stacking energy: -567.975 Base-Backbone interact. energy: 0.774 local terms energy: -572.417058 where: bonds (distance) C4'-P energy: -95.787 bonds (distance) P-C4' energy: -103.676 flat angles C4'-P-C4' energy: -115.133 flat angles P-C4'-P energy: -76.630 tors. eta vs tors. theta energy: -181.190 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: 5, replica: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1906.805499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.805499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.125821 (E_RNA) where: Base-Base interactions energy: -1347.907 where: short stacking energy: -553.847 Base-Backbone interact. energy: -1.270 local terms energy: -563.949099 where: bonds (distance) C4'-P energy: -84.505 bonds (distance) P-C4' energy: -100.162 flat angles C4'-P-C4' energy: -119.384 flat angles P-C4'-P energy: -78.831 tors. eta vs tors. theta energy: -181.066 Dist. restrs. and SS energy: 6.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -1860.828575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.828575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.407467 (E_RNA) where: Base-Base interactions energy: -1340.869 where: short stacking energy: -548.041 Base-Backbone interact. energy: -1.036 local terms energy: -526.502364 where: bonds (distance) C4'-P energy: -79.743 bonds (distance) P-C4' energy: -89.024 flat angles C4'-P-C4' energy: -108.592 flat angles P-C4'-P energy: -75.797 tors. eta vs tors. theta energy: -173.347 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -1729.809221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.809221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.933138 (E_RNA) where: Base-Base interactions energy: -1245.023 where: short stacking energy: -488.985 Base-Backbone interact. energy: 2.677 local terms energy: -495.587021 where: bonds (distance) C4'-P energy: -78.537 bonds (distance) P-C4' energy: -94.774 flat angles C4'-P-C4' energy: -106.258 flat angles P-C4'-P energy: -60.827 tors. eta vs tors. theta energy: -155.192 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -1680.169168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.169168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.055419 (E_RNA) where: Base-Base interactions energy: -1203.145 where: short stacking energy: -490.598 Base-Backbone interact. energy: 1.204 local terms energy: -487.114378 where: bonds (distance) C4'-P energy: -87.996 bonds (distance) P-C4' energy: -81.751 flat angles C4'-P-C4' energy: -105.042 flat angles P-C4'-P energy: -57.266 tors. eta vs tors. theta energy: -155.059 Dist. restrs. and SS energy: 8.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -1558.070337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1558.070337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.738165 (E_RNA) where: Base-Base interactions energy: -1123.595 where: short stacking energy: -450.426 Base-Backbone interact. energy: -0.430 local terms energy: -464.713525 where: bonds (distance) C4'-P energy: -80.865 bonds (distance) P-C4' energy: -83.003 flat angles C4'-P-C4' energy: -103.539 flat angles P-C4'-P energy: -63.133 tors. eta vs tors. theta energy: -134.174 Dist. restrs. and SS energy: 30.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -1526.490358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.490358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.006101 (E_RNA) where: Base-Base interactions energy: -1092.830 where: short stacking energy: -431.246 Base-Backbone interact. energy: -1.059 local terms energy: -457.117317 where: bonds (distance) C4'-P energy: -72.166 bonds (distance) P-C4' energy: -84.554 flat angles C4'-P-C4' energy: -109.243 flat angles P-C4'-P energy: -55.273 tors. eta vs tors. theta energy: -135.882 Dist. restrs. and SS energy: 24.516 (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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -2103.918750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.918750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.433390 (E_RNA) where: Base-Base interactions energy: -1486.366 where: short stacking energy: -609.833 Base-Backbone interact. energy: -0.776 local terms energy: -622.291805 where: bonds (distance) C4'-P energy: -105.118 bonds (distance) P-C4' energy: -108.409 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -92.582 tors. eta vs tors. theta energy: -191.959 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: 2, replica: 2 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -2057.061297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.061297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.786016 (E_RNA) where: Base-Base interactions energy: -1477.241 where: short stacking energy: -593.243 Base-Backbone interact. energy: -0.881 local terms energy: -583.663826 where: bonds (distance) C4'-P energy: -100.504 bonds (distance) P-C4' energy: -107.990 flat angles C4'-P-C4' energy: -121.516 flat angles P-C4'-P energy: -68.862 tors. eta vs tors. theta energy: -184.793 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -2031.053371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.053371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.130575 (E_RNA) where: Base-Base interactions energy: -1432.789 where: short stacking energy: -586.611 Base-Backbone interact. energy: -1.385 local terms energy: -601.956836 where: bonds (distance) C4'-P energy: -105.284 bonds (distance) P-C4' energy: -113.314 flat angles C4'-P-C4' energy: -115.367 flat angles P-C4'-P energy: -80.450 tors. eta vs tors. theta energy: -187.542 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -1939.097475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.097475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.688549 (E_RNA) where: Base-Base interactions energy: -1375.311 where: short stacking energy: -564.562 Base-Backbone interact. energy: -0.455 local terms energy: -569.923266 where: bonds (distance) C4'-P energy: -98.650 bonds (distance) P-C4' energy: -109.092 flat angles C4'-P-C4' energy: -107.616 flat angles P-C4'-P energy: -71.906 tors. eta vs tors. theta energy: -182.659 Dist. restrs. and SS energy: 6.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1872.582179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.582179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.915683 (E_RNA) where: Base-Base interactions energy: -1335.453 where: short stacking energy: -535.802 Base-Backbone interact. energy: 0.507 local terms energy: -543.969112 where: bonds (distance) C4'-P energy: -98.202 bonds (distance) P-C4' energy: -97.168 flat angles C4'-P-C4' energy: -107.098 flat angles P-C4'-P energy: -77.344 tors. eta vs tors. theta energy: -164.157 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -1853.986293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.986293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.648714 (E_RNA) where: Base-Base interactions energy: -1327.799 where: short stacking energy: -539.294 Base-Backbone interact. energy: -0.922 local terms energy: -530.927975 where: bonds (distance) C4'-P energy: -89.355 bonds (distance) P-C4' energy: -78.462 flat angles C4'-P-C4' energy: -119.128 flat angles P-C4'-P energy: -74.827 tors. eta vs tors. theta energy: -169.156 Dist. restrs. and SS energy: 5.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -1779.485290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.485290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.438458 (E_RNA) where: Base-Base interactions energy: -1254.119 where: short stacking energy: -499.860 Base-Backbone interact. energy: -1.696 local terms energy: -531.623429 where: bonds (distance) C4'-P energy: -92.966 bonds (distance) P-C4' energy: -96.406 flat angles C4'-P-C4' energy: -105.254 flat angles P-C4'-P energy: -77.039 tors. eta vs tors. theta energy: -159.958 Dist. restrs. and SS energy: 7.953 (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: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -1703.352677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.352677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.623664 (E_RNA) where: Base-Base interactions energy: -1203.572 where: short stacking energy: -493.660 Base-Backbone interact. energy: -0.023 local terms energy: -512.029149 where: bonds (distance) C4'-P energy: -86.527 bonds (distance) P-C4' energy: -85.996 flat angles C4'-P-C4' energy: -110.358 flat angles P-C4'-P energy: -78.490 tors. eta vs tors. theta energy: -150.658 Dist. restrs. and SS energy: 12.271 (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: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -1583.123165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.123165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.860120 (E_RNA) where: Base-Base interactions energy: -1151.304 where: short stacking energy: -463.622 Base-Backbone interact. energy: -0.223 local terms energy: -451.333375 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -75.738 flat angles C4'-P-C4' energy: -99.841 flat angles P-C4'-P energy: -61.670 tors. eta vs tors. theta energy: -141.693 Dist. restrs. and SS energy: 19.737 (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: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -1482.503606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.503606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1515.491984 (E_RNA) where: Base-Base interactions energy: -1057.906 where: short stacking energy: -399.870 Base-Backbone interact. energy: 2.229 local terms energy: -459.814788 where: bonds (distance) C4'-P energy: -90.276 bonds (distance) P-C4' energy: -88.029 flat angles C4'-P-C4' energy: -101.757 flat angles P-C4'-P energy: -55.944 tors. eta vs tors. theta energy: -123.809 Dist. restrs. and SS energy: 32.988 (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: 2 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -2101.402776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.402776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.528416 (E_RNA) where: Base-Base interactions energy: -1476.118 where: short stacking energy: -604.812 Base-Backbone interact. energy: 0.860 local terms energy: -630.270592 where: bonds (distance) C4'-P energy: -102.302 bonds (distance) P-C4' energy: -119.196 flat angles C4'-P-C4' energy: -128.861 flat angles P-C4'-P energy: -82.733 tors. eta vs tors. theta energy: -197.178 Dist. restrs. and SS energy: 4.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -2073.039679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.039679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.488920 (E_RNA) where: Base-Base interactions energy: -1493.328 where: short stacking energy: -599.488 Base-Backbone interact. energy: 0.686 local terms energy: -584.847171 where: bonds (distance) C4'-P energy: -103.887 bonds (distance) P-C4' energy: -78.535 flat angles C4'-P-C4' energy: -120.215 flat angles P-C4'-P energy: -91.790 tors. eta vs tors. theta energy: -190.420 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -2028.081882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.081882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.783342 (E_RNA) where: Base-Base interactions energy: -1431.826 where: short stacking energy: -587.701 Base-Backbone interact. energy: -0.376 local terms energy: -600.582046 where: bonds (distance) C4'-P energy: -102.417 bonds (distance) P-C4' energy: -102.252 flat angles C4'-P-C4' energy: -115.057 flat angles P-C4'-P energy: -90.076 tors. eta vs tors. theta energy: -190.780 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1963.257517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.257517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.376728 (E_RNA) where: Base-Base interactions energy: -1427.082 where: short stacking energy: -586.911 Base-Backbone interact. energy: -2.307 local terms energy: -537.987980 where: bonds (distance) C4'-P energy: -86.171 bonds (distance) P-C4' energy: -93.863 flat angles C4'-P-C4' energy: -117.496 flat angles P-C4'-P energy: -69.810 tors. eta vs tors. theta energy: -170.647 Dist. restrs. and SS energy: 4.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1894.531918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.531918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.705165 (E_RNA) where: Base-Base interactions energy: -1337.831 where: short stacking energy: -525.019 Base-Backbone interact. energy: -0.860 local terms energy: -560.014276 where: bonds (distance) C4'-P energy: -93.556 bonds (distance) P-C4' energy: -94.745 flat angles C4'-P-C4' energy: -124.271 flat angles P-C4'-P energy: -77.964 tors. eta vs tors. theta energy: -169.478 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: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -1859.863902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.863902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.049718 (E_RNA) where: Base-Base interactions energy: -1319.570 where: short stacking energy: -539.667 Base-Backbone interact. energy: 0.024 local terms energy: -545.503472 where: bonds (distance) C4'-P energy: -88.923 bonds (distance) P-C4' energy: -85.387 flat angles C4'-P-C4' energy: -117.172 flat angles P-C4'-P energy: -76.032 tors. eta vs tors. theta energy: -177.989 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -1706.080136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.080136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.404041 (E_RNA) where: Base-Base interactions energy: -1222.706 where: short stacking energy: -493.494 Base-Backbone interact. energy: 0.547 local terms energy: -496.244670 where: bonds (distance) C4'-P energy: -97.001 bonds (distance) P-C4' energy: -87.734 flat angles C4'-P-C4' energy: -108.369 flat angles P-C4'-P energy: -58.857 tors. eta vs tors. theta energy: -144.285 Dist. restrs. and SS energy: 12.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -1753.956001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.956001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.712509 (E_RNA) where: Base-Base interactions energy: -1257.456 where: short stacking energy: -496.688 Base-Backbone interact. energy: 3.201 local terms energy: -506.457356 where: bonds (distance) C4'-P energy: -84.871 bonds (distance) P-C4' energy: -94.066 flat angles C4'-P-C4' energy: -110.970 flat angles P-C4'-P energy: -61.711 tors. eta vs tors. theta energy: -154.840 Dist. restrs. and SS energy: 6.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -1570.334626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.334626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.485214 (E_RNA) where: Base-Base interactions energy: -1149.861 where: short stacking energy: -434.560 Base-Backbone interact. energy: 1.891 local terms energy: -438.514598 where: bonds (distance) C4'-P energy: -73.691 bonds (distance) P-C4' energy: -83.742 flat angles C4'-P-C4' energy: -91.612 flat angles P-C4'-P energy: -58.647 tors. eta vs tors. theta energy: -130.823 Dist. restrs. and SS energy: 16.151 (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: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -1480.445284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.445284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.571604 (E_RNA) where: Base-Base interactions energy: -1080.351 where: short stacking energy: -427.438 Base-Backbone interact. energy: -0.681 local terms energy: -427.540369 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -69.115 flat angles C4'-P-C4' energy: -99.540 flat angles P-C4'-P energy: -71.981 tors. eta vs tors. theta energy: -117.217 Dist. restrs. and SS energy: 28.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -2114.334480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.334480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.754235 (E_RNA) where: Base-Base interactions energy: -1498.242 where: short stacking energy: -606.177 Base-Backbone interact. energy: -1.551 local terms energy: -618.960860 where: bonds (distance) C4'-P energy: -110.017 bonds (distance) P-C4' energy: -106.248 flat angles C4'-P-C4' energy: -120.123 flat angles P-C4'-P energy: -97.341 tors. eta vs tors. theta energy: -185.232 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -2067.700680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.700680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.620340 (E_RNA) where: Base-Base interactions energy: -1469.424 where: short stacking energy: -612.899 Base-Backbone interact. energy: 2.222 local terms energy: -605.418762 where: bonds (distance) C4'-P energy: -97.861 bonds (distance) P-C4' energy: -109.915 flat angles C4'-P-C4' energy: -121.067 flat angles P-C4'-P energy: -92.058 tors. eta vs tors. theta energy: -184.517 Dist. restrs. and SS energy: 4.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -2012.020399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.020399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.412457 (E_RNA) where: Base-Base interactions energy: -1431.670 where: short stacking energy: -595.001 Base-Backbone interact. energy: -0.851 local terms energy: -583.891273 where: bonds (distance) C4'-P energy: -88.885 bonds (distance) P-C4' energy: -109.583 flat angles C4'-P-C4' energy: -118.630 flat angles P-C4'-P energy: -81.463 tors. eta vs tors. theta energy: -185.330 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -1937.662533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.662533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.916267 (E_RNA) where: Base-Base interactions energy: -1375.280 where: short stacking energy: -565.995 Base-Backbone interact. energy: -0.371 local terms energy: -566.265594 where: bonds (distance) C4'-P energy: -96.356 bonds (distance) P-C4' energy: -94.782 flat angles C4'-P-C4' energy: -117.962 flat angles P-C4'-P energy: -76.873 tors. eta vs tors. theta energy: -180.292 Dist. restrs. and SS energy: 4.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1889.804050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.804050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.586382 (E_RNA) where: Base-Base interactions energy: -1348.112 where: short stacking energy: -544.826 Base-Backbone interact. energy: -0.649 local terms energy: -546.825367 where: bonds (distance) C4'-P energy: -90.368 bonds (distance) P-C4' energy: -91.869 flat angles C4'-P-C4' energy: -110.094 flat angles P-C4'-P energy: -85.116 tors. eta vs tors. theta energy: -169.377 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: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -1882.830428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.830428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.654238 (E_RNA) where: Base-Base interactions energy: -1331.928 where: short stacking energy: -534.432 Base-Backbone interact. energy: -1.530 local terms energy: -555.196527 where: bonds (distance) C4'-P energy: -78.394 bonds (distance) P-C4' energy: -99.939 flat angles C4'-P-C4' energy: -116.888 flat angles P-C4'-P energy: -90.961 tors. eta vs tors. theta energy: -169.015 Dist. restrs. and SS energy: 5.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -1713.004187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.004187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.535889 (E_RNA) where: Base-Base interactions energy: -1235.921 where: short stacking energy: -506.343 Base-Backbone interact. energy: 0.081 local terms energy: -486.696119 where: bonds (distance) C4'-P energy: -86.867 bonds (distance) P-C4' energy: -79.048 flat angles C4'-P-C4' energy: -108.343 flat angles P-C4'-P energy: -59.052 tors. eta vs tors. theta energy: -153.385 Dist. restrs. and SS energy: 9.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -1708.880951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.880951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.553811 (E_RNA) where: Base-Base interactions energy: -1223.860 where: short stacking energy: -481.215 Base-Backbone interact. energy: 1.889 local terms energy: -499.582907 where: bonds (distance) C4'-P energy: -81.334 bonds (distance) P-C4' energy: -92.021 flat angles C4'-P-C4' energy: -108.453 flat angles P-C4'-P energy: -66.749 tors. eta vs tors. theta energy: -151.025 Dist. restrs. and SS energy: 12.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -1582.132705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.132705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.749542 (E_RNA) where: Base-Base interactions energy: -1139.126 where: short stacking energy: -438.381 Base-Backbone interact. energy: -1.842 local terms energy: -453.782134 where: bonds (distance) C4'-P energy: -77.850 bonds (distance) P-C4' energy: -91.993 flat angles C4'-P-C4' energy: -105.732 flat angles P-C4'-P energy: -51.123 tors. eta vs tors. theta energy: -127.084 Dist. restrs. and SS energy: 12.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -1483.972037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.972037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1508.725925 (E_RNA) where: Base-Base interactions energy: -1076.653 where: short stacking energy: -412.603 Base-Backbone interact. energy: 0.664 local terms energy: -432.736985 where: bonds (distance) C4'-P energy: -69.917 bonds (distance) P-C4' energy: -65.850 flat angles C4'-P-C4' energy: -108.016 flat angles P-C4'-P energy: -62.462 tors. eta vs tors. theta energy: -126.492 Dist. restrs. and SS energy: 24.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -2100.039316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.039316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.203755 (E_RNA) where: Base-Base interactions energy: -1508.696 where: short stacking energy: -606.007 Base-Backbone interact. energy: -0.470 local terms energy: -598.038049 where: bonds (distance) C4'-P energy: -90.101 bonds (distance) P-C4' energy: -97.280 flat angles C4'-P-C4' energy: -130.958 flat angles P-C4'-P energy: -88.326 tors. eta vs tors. theta energy: -191.372 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -2067.020072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.020072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.515075 (E_RNA) where: Base-Base interactions energy: -1476.050 where: short stacking energy: -599.270 Base-Backbone interact. energy: 1.181 local terms energy: -597.646129 where: bonds (distance) C4'-P energy: -107.442 bonds (distance) P-C4' energy: -92.514 flat angles C4'-P-C4' energy: -128.712 flat angles P-C4'-P energy: -88.910 tors. eta vs tors. theta energy: -180.068 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -2017.362972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.362972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.345802 (E_RNA) where: Base-Base interactions energy: -1428.611 where: short stacking energy: -584.397 Base-Backbone interact. energy: -1.928 local terms energy: -592.806746 where: bonds (distance) C4'-P energy: -97.981 bonds (distance) P-C4' energy: -111.206 flat angles C4'-P-C4' energy: -125.163 flat angles P-C4'-P energy: -76.645 tors. eta vs tors. theta energy: -181.811 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1958.604732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.604732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.198613 (E_RNA) where: Base-Base interactions energy: -1421.286 where: short stacking energy: -562.184 Base-Backbone interact. energy: -1.053 local terms energy: -539.859666 where: bonds (distance) C4'-P energy: -89.918 bonds (distance) P-C4' energy: -81.550 flat angles C4'-P-C4' energy: -119.532 flat angles P-C4'-P energy: -73.910 tors. eta vs tors. theta energy: -174.949 Dist. restrs. and SS energy: 3.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1919.101086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.101086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.664231 (E_RNA) where: Base-Base interactions energy: -1376.029 where: short stacking energy: -563.716 Base-Backbone interact. energy: -2.102 local terms energy: -546.533127 where: bonds (distance) C4'-P energy: -92.474 bonds (distance) P-C4' energy: -86.527 flat angles C4'-P-C4' energy: -111.563 flat angles P-C4'-P energy: -84.460 tors. eta vs tors. theta energy: -171.509 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -1840.736902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.736902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.838377 (E_RNA) where: Base-Base interactions energy: -1326.004 where: short stacking energy: -534.105 Base-Backbone interact. energy: -1.899 local terms energy: -516.935554 where: bonds (distance) C4'-P energy: -83.267 bonds (distance) P-C4' energy: -90.731 flat angles C4'-P-C4' energy: -109.284 flat angles P-C4'-P energy: -65.604 tors. eta vs tors. theta energy: -168.049 Dist. restrs. and SS energy: 4.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -1759.390423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.390423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.579234 (E_RNA) where: Base-Base interactions energy: -1245.510 where: short stacking energy: -489.533 Base-Backbone interact. energy: -3.969 local terms energy: -523.099690 where: bonds (distance) C4'-P energy: -82.809 bonds (distance) P-C4' energy: -91.136 flat angles C4'-P-C4' energy: -118.963 flat angles P-C4'-P energy: -74.800 tors. eta vs tors. theta energy: -155.391 Dist. restrs. and SS energy: 13.189 (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: 110 Temperature: 1.250000 Total energy: -1680.192136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.192136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.177723 (E_RNA) where: Base-Base interactions energy: -1238.541 where: short stacking energy: -495.602 Base-Backbone interact. energy: -0.735 local terms energy: -450.901944 where: bonds (distance) C4'-P energy: -73.579 bonds (distance) P-C4' energy: -85.075 flat angles C4'-P-C4' energy: -87.492 flat angles P-C4'-P energy: -58.796 tors. eta vs tors. theta energy: -145.961 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -1563.733525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.733525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.997295 (E_RNA) where: Base-Base interactions energy: -1101.592 where: short stacking energy: -454.445 Base-Backbone interact. energy: -1.877 local terms energy: -483.528520 where: bonds (distance) C4'-P energy: -81.116 bonds (distance) P-C4' energy: -93.058 flat angles C4'-P-C4' energy: -106.138 flat angles P-C4'-P energy: -66.673 tors. eta vs tors. theta energy: -136.543 Dist. restrs. and SS energy: 23.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -1532.318942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.318942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.405474 (E_RNA) where: Base-Base interactions energy: -1130.332 where: short stacking energy: -452.624 Base-Backbone interact. energy: 0.660 local terms energy: -420.733488 where: bonds (distance) C4'-P energy: -64.363 bonds (distance) P-C4' energy: -87.251 flat angles C4'-P-C4' energy: -87.372 flat angles P-C4'-P energy: -56.991 tors. eta vs tors. theta energy: -124.757 Dist. restrs. and SS energy: 18.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -2099.936282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.936282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.755677 (E_RNA) where: Base-Base interactions energy: -1494.901 where: short stacking energy: -594.960 Base-Backbone interact. energy: -1.940 local terms energy: -608.915307 where: bonds (distance) C4'-P energy: -109.139 bonds (distance) P-C4' energy: -108.485 flat angles C4'-P-C4' energy: -117.498 flat angles P-C4'-P energy: -80.658 tors. eta vs tors. theta energy: -193.135 Dist. restrs. and SS energy: 5.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -2083.553673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.553673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.320028 (E_RNA) where: Base-Base interactions energy: -1492.857 where: short stacking energy: -620.766 Base-Backbone interact. energy: -2.596 local terms energy: -592.866894 where: bonds (distance) C4'-P energy: -100.080 bonds (distance) P-C4' energy: -95.702 flat angles C4'-P-C4' energy: -122.315 flat angles P-C4'-P energy: -83.719 tors. eta vs tors. theta energy: -191.050 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: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -2036.160300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.160300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.513761 (E_RNA) where: Base-Base interactions energy: -1458.796 where: short stacking energy: -609.986 Base-Backbone interact. energy: 0.563 local terms energy: -582.281189 where: bonds (distance) C4'-P energy: -94.130 bonds (distance) P-C4' energy: -101.088 flat angles C4'-P-C4' energy: -123.541 flat angles P-C4'-P energy: -81.335 tors. eta vs tors. theta energy: -182.187 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -1992.237606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.237606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.272789 (E_RNA) where: Base-Base interactions energy: -1440.042 where: short stacking energy: -588.802 Base-Backbone interact. energy: -0.001 local terms energy: -556.229732 where: bonds (distance) C4'-P energy: -103.090 bonds (distance) P-C4' energy: -87.310 flat angles C4'-P-C4' energy: -111.266 flat angles P-C4'-P energy: -73.947 tors. eta vs tors. theta energy: -180.616 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: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -1917.675044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.675044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.245458 (E_RNA) where: Base-Base interactions energy: -1371.487 where: short stacking energy: -571.768 Base-Backbone interact. energy: -0.641 local terms energy: -550.116973 where: bonds (distance) C4'-P energy: -94.518 bonds (distance) P-C4' energy: -82.984 flat angles C4'-P-C4' energy: -120.427 flat angles P-C4'-P energy: -69.693 tors. eta vs tors. theta energy: -182.495 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -1825.416222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.416222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.371438 (E_RNA) where: Base-Base interactions energy: -1327.081 where: short stacking energy: -524.365 Base-Backbone interact. energy: 3.056 local terms energy: -506.346421 where: bonds (distance) C4'-P energy: -77.777 bonds (distance) P-C4' energy: -91.327 flat angles C4'-P-C4' energy: -109.285 flat angles P-C4'-P energy: -60.265 tors. eta vs tors. theta energy: -167.693 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -1810.112743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.112743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.900597 (E_RNA) where: Base-Base interactions energy: -1289.216 where: short stacking energy: -531.068 Base-Backbone interact. energy: -0.859 local terms energy: -529.825407 where: bonds (distance) C4'-P energy: -70.335 bonds (distance) P-C4' energy: -90.477 flat angles C4'-P-C4' energy: -116.739 flat angles P-C4'-P energy: -77.922 tors. eta vs tors. theta energy: -174.353 Dist. restrs. and SS energy: 9.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -1645.895090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.895090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.241947 (E_RNA) where: Base-Base interactions energy: -1174.922 where: short stacking energy: -460.419 Base-Backbone interact. energy: 0.315 local terms energy: -483.634069 where: bonds (distance) C4'-P energy: -93.399 bonds (distance) P-C4' energy: -86.179 flat angles C4'-P-C4' energy: -100.496 flat angles P-C4'-P energy: -62.234 tors. eta vs tors. theta energy: -141.325 Dist. restrs. and SS energy: 12.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -1499.598702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1499.598702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.324917 (E_RNA) where: Base-Base interactions energy: -1091.994 where: short stacking energy: -425.475 Base-Backbone interact. energy: 0.741 local terms energy: -429.072310 where: bonds (distance) C4'-P energy: -85.945 bonds (distance) P-C4' energy: -86.589 flat angles C4'-P-C4' energy: -91.465 flat angles P-C4'-P energy: -48.998 tors. eta vs tors. theta energy: -116.074 Dist. restrs. and SS energy: 20.726 (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: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -1528.101788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1528.101788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.935718 (E_RNA) where: Base-Base interactions energy: -1114.880 where: short stacking energy: -442.154 Base-Backbone interact. energy: 4.769 local terms energy: -436.824327 where: bonds (distance) C4'-P energy: -87.996 bonds (distance) P-C4' energy: -72.449 flat angles C4'-P-C4' energy: -95.533 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -125.253 Dist. restrs. and SS energy: 18.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -2114.793437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.793437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.861775 (E_RNA) where: Base-Base interactions energy: -1522.240 where: short stacking energy: -618.257 Base-Backbone interact. energy: -0.169 local terms energy: -596.453052 where: bonds (distance) C4'-P energy: -101.200 bonds (distance) P-C4' energy: -97.190 flat angles C4'-P-C4' energy: -125.499 flat angles P-C4'-P energy: -86.028 tors. eta vs tors. theta energy: -186.536 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: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -2060.693094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.693094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.600893 (E_RNA) where: Base-Base interactions energy: -1475.214 where: short stacking energy: -571.336 Base-Backbone interact. energy: 1.639 local terms energy: -599.026882 where: bonds (distance) C4'-P energy: -93.751 bonds (distance) P-C4' energy: -105.436 flat angles C4'-P-C4' energy: -123.076 flat angles P-C4'-P energy: -88.514 tors. eta vs tors. theta energy: -188.251 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: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -2030.632257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.632257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.719750 (E_RNA) where: Base-Base interactions energy: -1436.251 where: short stacking energy: -606.297 Base-Backbone interact. energy: 0.698 local terms energy: -600.166297 where: bonds (distance) C4'-P energy: -96.234 bonds (distance) P-C4' energy: -99.618 flat angles C4'-P-C4' energy: -127.012 flat angles P-C4'-P energy: -83.140 tors. eta vs tors. theta energy: -194.162 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -2008.948096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.948096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.541895 (E_RNA) where: Base-Base interactions energy: -1426.609 where: short stacking energy: -590.968 Base-Backbone interact. energy: -2.490 local terms energy: -584.443465 where: bonds (distance) C4'-P energy: -104.238 bonds (distance) P-C4' energy: -102.034 flat angles C4'-P-C4' energy: -121.815 flat angles P-C4'-P energy: -77.589 tors. eta vs tors. theta energy: -178.767 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1872.550448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.550448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.364748 (E_RNA) where: Base-Base interactions energy: -1314.618 where: short stacking energy: -536.360 Base-Backbone interact. energy: -3.338 local terms energy: -562.409528 where: bonds (distance) C4'-P energy: -97.023 bonds (distance) P-C4' energy: -104.640 flat angles C4'-P-C4' energy: -119.627 flat angles P-C4'-P energy: -69.438 tors. eta vs tors. theta energy: -171.681 Dist. restrs. and SS energy: 7.814 (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: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -1900.479022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.479022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.936419 (E_RNA) where: Base-Base interactions energy: -1367.856 where: short stacking energy: -555.039 Base-Backbone interact. energy: -0.679 local terms energy: -536.401535 where: bonds (distance) C4'-P energy: -74.653 bonds (distance) P-C4' energy: -81.361 flat angles C4'-P-C4' energy: -116.336 flat angles P-C4'-P energy: -81.857 tors. eta vs tors. theta energy: -182.194 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -1739.479569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.479569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.149140 (E_RNA) where: Base-Base interactions energy: -1223.539 where: short stacking energy: -497.415 Base-Backbone interact. energy: -0.598 local terms energy: -526.011761 where: bonds (distance) C4'-P energy: -82.946 bonds (distance) P-C4' energy: -98.293 flat angles C4'-P-C4' energy: -111.852 flat angles P-C4'-P energy: -73.793 tors. eta vs tors. theta energy: -159.128 Dist. restrs. and SS energy: 10.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -1756.690555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.690555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.568748 (E_RNA) where: Base-Base interactions energy: -1278.980 where: short stacking energy: -505.106 Base-Backbone interact. energy: -1.574 local terms energy: -486.014538 where: bonds (distance) C4'-P energy: -78.745 bonds (distance) P-C4' energy: -92.570 flat angles C4'-P-C4' energy: -93.741 flat angles P-C4'-P energy: -64.265 tors. eta vs tors. theta energy: -156.693 Dist. restrs. and SS energy: 9.878 (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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -1554.675214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.675214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.808178 (E_RNA) where: Base-Base interactions energy: -1118.016 where: short stacking energy: -444.372 Base-Backbone interact. energy: -2.231 local terms energy: -448.560577 where: bonds (distance) C4'-P energy: -73.787 bonds (distance) P-C4' energy: -79.581 flat angles C4'-P-C4' energy: -108.774 flat angles P-C4'-P energy: -56.061 tors. eta vs tors. theta energy: -130.357 Dist. restrs. and SS energy: 14.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -1495.837793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1495.837793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.834603 (E_RNA) where: Base-Base interactions energy: -1080.354 where: short stacking energy: -440.955 Base-Backbone interact. energy: -2.459 local terms energy: -438.021839 where: bonds (distance) C4'-P energy: -80.212 bonds (distance) P-C4' energy: -85.494 flat angles C4'-P-C4' energy: -97.527 flat angles P-C4'-P energy: -44.765 tors. eta vs tors. theta energy: -130.024 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: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -2122.143059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.143059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.593527 (E_RNA) where: Base-Base interactions energy: -1513.422 where: short stacking energy: -616.080 Base-Backbone interact. energy: -1.339 local terms energy: -611.832989 where: bonds (distance) C4'-P energy: -101.858 bonds (distance) P-C4' energy: -96.556 flat angles C4'-P-C4' energy: -125.910 flat angles P-C4'-P energy: -94.379 tors. eta vs tors. theta energy: -193.130 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -2063.739149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.739149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.922769 (E_RNA) where: Base-Base interactions energy: -1459.998 where: short stacking energy: -604.426 Base-Backbone interact. energy: -1.797 local terms energy: -610.127808 where: bonds (distance) C4'-P energy: -104.496 bonds (distance) P-C4' energy: -107.278 flat angles C4'-P-C4' energy: -125.657 flat angles P-C4'-P energy: -91.219 tors. eta vs tors. theta energy: -181.478 Dist. restrs. and SS energy: 8.184 (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: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -2038.352085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.352085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.156602 (E_RNA) where: Base-Base interactions energy: -1441.006 where: short stacking energy: -581.736 Base-Backbone interact. energy: -0.280 local terms energy: -601.870793 where: bonds (distance) C4'-P energy: -90.925 bonds (distance) P-C4' energy: -112.076 flat angles C4'-P-C4' energy: -127.848 flat angles P-C4'-P energy: -89.261 tors. eta vs tors. theta energy: -181.761 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1958.389423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.389423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.026918 (E_RNA) where: Base-Base interactions energy: -1398.909 where: short stacking energy: -586.990 Base-Backbone interact. energy: -0.285 local terms energy: -565.832373 where: bonds (distance) C4'-P energy: -89.433 bonds (distance) P-C4' energy: -100.274 flat angles C4'-P-C4' energy: -116.904 flat angles P-C4'-P energy: -72.833 tors. eta vs tors. theta energy: -186.388 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1896.129820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.129820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.457762 (E_RNA) where: Base-Base interactions energy: -1354.057 where: short stacking energy: -559.932 Base-Backbone interact. energy: -0.657 local terms energy: -546.743038 where: bonds (distance) C4'-P energy: -88.847 bonds (distance) P-C4' energy: -88.802 flat angles C4'-P-C4' energy: -112.748 flat angles P-C4'-P energy: -83.162 tors. eta vs tors. theta energy: -173.184 Dist. restrs. and SS energy: 5.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -1900.197934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.197934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.686417 (E_RNA) where: Base-Base interactions energy: -1363.992 where: short stacking energy: -549.312 Base-Backbone interact. energy: -0.232 local terms energy: -541.462763 where: bonds (distance) C4'-P energy: -81.324 bonds (distance) P-C4' energy: -92.419 flat angles C4'-P-C4' energy: -113.324 flat angles P-C4'-P energy: -81.144 tors. eta vs tors. theta energy: -173.251 Dist. restrs. and SS energy: 5.488 (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: 7 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -1732.108747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.108747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.131443 (E_RNA) where: Base-Base interactions energy: -1251.686 where: short stacking energy: -489.269 Base-Backbone interact. energy: 0.737 local terms energy: -494.182415 where: bonds (distance) C4'-P energy: -92.511 bonds (distance) P-C4' energy: -88.231 flat angles C4'-P-C4' energy: -105.582 flat angles P-C4'-P energy: -58.444 tors. eta vs tors. theta energy: -149.414 Dist. restrs. and SS energy: 13.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -1724.678011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.678011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.315041 (E_RNA) where: Base-Base interactions energy: -1271.105 where: short stacking energy: -510.883 Base-Backbone interact. energy: -0.252 local terms energy: -465.958622 where: bonds (distance) C4'-P energy: -84.445 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -98.840 flat angles P-C4'-P energy: -64.491 tors. eta vs tors. theta energy: -158.214 Dist. restrs. and SS energy: 12.637 (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: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -1582.333157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1582.333157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.486538 (E_RNA) where: Base-Base interactions energy: -1144.470 where: short stacking energy: -467.911 Base-Backbone interact. energy: -2.635 local terms energy: -448.381532 where: bonds (distance) C4'-P energy: -66.049 bonds (distance) P-C4' energy: -88.919 flat angles C4'-P-C4' energy: -94.948 flat angles P-C4'-P energy: -58.354 tors. eta vs tors. theta energy: -140.112 Dist. restrs. and SS energy: 13.153 (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: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -1501.206144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1501.206144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1521.038232 (E_RNA) where: Base-Base interactions energy: -1099.693 where: short stacking energy: -427.212 Base-Backbone interact. energy: -1.068 local terms energy: -420.276561 where: bonds (distance) C4'-P energy: -77.485 bonds (distance) P-C4' energy: -95.288 flat angles C4'-P-C4' energy: -71.746 flat angles P-C4'-P energy: -53.069 tors. eta vs tors. theta energy: -122.689 Dist. restrs. and SS energy: 19.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -2117.993797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.993797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.218893 (E_RNA) where: Base-Base interactions energy: -1493.589 where: short stacking energy: -598.432 Base-Backbone interact. energy: 7.761 local terms energy: -636.391094 where: bonds (distance) C4'-P energy: -106.332 bonds (distance) P-C4' energy: -113.031 flat angles C4'-P-C4' energy: -129.984 flat angles P-C4'-P energy: -96.789 tors. eta vs tors. theta energy: -190.256 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -2044.910534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.910534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.756214 (E_RNA) where: Base-Base interactions energy: -1452.754 where: short stacking energy: -563.760 Base-Backbone interact. energy: -0.606 local terms energy: -598.396610 where: bonds (distance) C4'-P energy: -116.318 bonds (distance) P-C4' energy: -101.169 flat angles C4'-P-C4' energy: -119.430 flat angles P-C4'-P energy: -77.263 tors. eta vs tors. theta energy: -184.217 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -2016.054464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.054464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.522171 (E_RNA) where: Base-Base interactions energy: -1406.224 where: short stacking energy: -576.180 Base-Backbone interact. energy: -1.780 local terms energy: -613.518075 where: bonds (distance) C4'-P energy: -103.711 bonds (distance) P-C4' energy: -111.798 flat angles C4'-P-C4' energy: -119.028 flat angles P-C4'-P energy: -90.727 tors. eta vs tors. theta energy: -188.255 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -1926.570340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.570340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.955227 (E_RNA) where: Base-Base interactions energy: -1340.385 where: short stacking energy: -552.739 Base-Backbone interact. energy: -1.312 local terms energy: -592.258566 where: bonds (distance) C4'-P energy: -104.368 bonds (distance) P-C4' energy: -96.882 flat angles C4'-P-C4' energy: -124.212 flat angles P-C4'-P energy: -79.275 tors. eta vs tors. theta energy: -187.520 Dist. restrs. and SS energy: 7.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1905.222007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.222007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.070947 (E_RNA) where: Base-Base interactions energy: -1354.780 where: short stacking energy: -553.648 Base-Backbone interact. energy: -1.342 local terms energy: -552.948685 where: bonds (distance) C4'-P energy: -94.509 bonds (distance) P-C4' energy: -90.732 flat angles C4'-P-C4' energy: -109.643 flat angles P-C4'-P energy: -82.071 tors. eta vs tors. theta energy: -175.993 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -1852.809236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.809236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.444908 (E_RNA) where: Base-Base interactions energy: -1322.316 where: short stacking energy: -542.169 Base-Backbone interact. energy: -0.730 local terms energy: -535.398467 where: bonds (distance) C4'-P energy: -90.101 bonds (distance) P-C4' energy: -81.699 flat angles C4'-P-C4' energy: -114.871 flat angles P-C4'-P energy: -76.115 tors. eta vs tors. theta energy: -172.613 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -1799.116543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.116543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.915696 (E_RNA) where: Base-Base interactions energy: -1304.165 where: short stacking energy: -527.017 Base-Backbone interact. energy: -1.483 local terms energy: -501.267233 where: bonds (distance) C4'-P energy: -82.205 bonds (distance) P-C4' energy: -89.980 flat angles C4'-P-C4' energy: -95.176 flat angles P-C4'-P energy: -69.920 tors. eta vs tors. theta energy: -163.987 Dist. restrs. and SS energy: 7.799 (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: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -1690.312478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.312478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.608260 (E_RNA) where: Base-Base interactions energy: -1230.457 where: short stacking energy: -486.084 Base-Backbone interact. energy: 1.023 local terms energy: -471.174536 where: bonds (distance) C4'-P energy: -87.790 bonds (distance) P-C4' energy: -92.178 flat angles C4'-P-C4' energy: -89.618 flat angles P-C4'-P energy: -56.268 tors. eta vs tors. theta energy: -145.321 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -1551.167246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.167246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.652575 (E_RNA) where: Base-Base interactions energy: -1112.093 where: short stacking energy: -442.872 Base-Backbone interact. energy: -0.106 local terms energy: -461.453293 where: bonds (distance) C4'-P energy: -67.067 bonds (distance) P-C4' energy: -92.871 flat angles C4'-P-C4' energy: -102.297 flat angles P-C4'-P energy: -62.201 tors. eta vs tors. theta energy: -137.018 Dist. restrs. and SS energy: 22.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -1449.651416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1449.651416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1464.804541 (E_RNA) where: Base-Base interactions energy: -1046.144 where: short stacking energy: -408.730 Base-Backbone interact. energy: -1.294 local terms energy: -417.367097 where: bonds (distance) C4'-P energy: -77.237 bonds (distance) P-C4' energy: -82.527 flat angles C4'-P-C4' energy: -79.361 flat angles P-C4'-P energy: -57.957 tors. eta vs tors. theta energy: -120.285 Dist. restrs. and SS energy: 15.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -2115.603525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.603525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.404644 (E_RNA) where: Base-Base interactions energy: -1517.205 where: short stacking energy: -619.337 Base-Backbone interact. energy: -1.996 local terms energy: -600.203477 where: bonds (distance) C4'-P energy: -107.024 bonds (distance) P-C4' energy: -99.428 flat angles C4'-P-C4' energy: -118.509 flat angles P-C4'-P energy: -83.708 tors. eta vs tors. theta energy: -191.534 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: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -2087.594329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.594329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.071154 (E_RNA) where: Base-Base interactions energy: -1503.080 where: short stacking energy: -613.252 Base-Backbone interact. energy: -0.007 local terms energy: -590.983964 where: bonds (distance) C4'-P energy: -94.335 bonds (distance) P-C4' energy: -106.441 flat angles C4'-P-C4' energy: -122.591 flat angles P-C4'-P energy: -81.113 tors. eta vs tors. theta energy: -186.504 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: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -2004.027511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.027511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.362506 (E_RNA) where: Base-Base interactions energy: -1427.948 where: short stacking energy: -572.715 Base-Backbone interact. energy: -1.451 local terms energy: -578.963721 where: bonds (distance) C4'-P energy: -96.599 bonds (distance) P-C4' energy: -86.919 flat angles C4'-P-C4' energy: -128.293 flat angles P-C4'-P energy: -78.110 tors. eta vs tors. theta energy: -189.042 Dist. restrs. and SS energy: 4.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1932.267519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.267519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.445947 (E_RNA) where: Base-Base interactions energy: -1363.485 where: short stacking energy: -568.969 Base-Backbone interact. energy: 0.612 local terms energy: -575.572027 where: bonds (distance) C4'-P energy: -97.208 bonds (distance) P-C4' energy: -87.030 flat angles C4'-P-C4' energy: -120.139 flat angles P-C4'-P energy: -83.637 tors. eta vs tors. theta energy: -187.559 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1898.124044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.124044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.110685 (E_RNA) where: Base-Base interactions energy: -1356.773 where: short stacking energy: -557.032 Base-Backbone interact. energy: -0.758 local terms energy: -545.580196 where: bonds (distance) C4'-P energy: -80.747 bonds (distance) P-C4' energy: -89.312 flat angles C4'-P-C4' energy: -123.211 flat angles P-C4'-P energy: -79.064 tors. eta vs tors. theta energy: -173.247 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1863.302406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.302406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.352674 (E_RNA) where: Base-Base interactions energy: -1341.594 where: short stacking energy: -541.375 Base-Backbone interact. energy: -0.280 local terms energy: -527.478694 where: bonds (distance) C4'-P energy: -90.782 bonds (distance) P-C4' energy: -85.481 flat angles C4'-P-C4' energy: -112.610 flat angles P-C4'-P energy: -68.489 tors. eta vs tors. theta energy: -170.117 Dist. restrs. and SS energy: 6.050 (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: 4 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -1766.111510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.111510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.016889 (E_RNA) where: Base-Base interactions energy: -1255.958 where: short stacking energy: -508.151 Base-Backbone interact. energy: 0.017 local terms energy: -517.075773 where: bonds (distance) C4'-P energy: -82.916 bonds (distance) P-C4' energy: -99.432 flat angles C4'-P-C4' energy: -107.861 flat angles P-C4'-P energy: -65.018 tors. eta vs tors. theta energy: -161.849 Dist. restrs. and SS energy: 6.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -1730.252941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.252941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.292252 (E_RNA) where: Base-Base interactions energy: -1198.496 where: short stacking energy: -472.381 Base-Backbone interact. energy: -0.314 local terms energy: -538.482446 where: bonds (distance) C4'-P energy: -99.156 bonds (distance) P-C4' energy: -96.125 flat angles C4'-P-C4' energy: -118.294 flat angles P-C4'-P energy: -71.476 tors. eta vs tors. theta energy: -153.431 Dist. restrs. and SS energy: 7.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -1555.169260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1555.169260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.843193 (E_RNA) where: Base-Base interactions energy: -1107.597 where: short stacking energy: -447.164 Base-Backbone interact. energy: -1.128 local terms energy: -465.118497 where: bonds (distance) C4'-P energy: -88.542 bonds (distance) P-C4' energy: -63.828 flat angles C4'-P-C4' energy: -105.352 flat angles P-C4'-P energy: -74.584 tors. eta vs tors. theta energy: -132.813 Dist. restrs. and SS energy: 18.674 (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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -1441.319726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1441.319726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1457.197214 (E_RNA) where: Base-Base interactions energy: -1053.423 where: short stacking energy: -402.256 Base-Backbone interact. energy: 0.218 local terms energy: -403.992238 where: bonds (distance) C4'-P energy: -80.384 bonds (distance) P-C4' energy: -62.954 flat angles C4'-P-C4' energy: -99.186 flat angles P-C4'-P energy: -51.849 tors. eta vs tors. theta energy: -109.619 Dist. restrs. and SS energy: 15.877 (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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -2109.370453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.370453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.778452 (E_RNA) where: Base-Base interactions energy: -1502.440 where: short stacking energy: -619.682 Base-Backbone interact. energy: -0.890 local terms energy: -612.447949 where: bonds (distance) C4'-P energy: -101.145 bonds (distance) P-C4' energy: -106.173 flat angles C4'-P-C4' energy: -124.498 flat angles P-C4'-P energy: -90.594 tors. eta vs tors. theta energy: -190.038 Dist. restrs. and SS energy: 6.408 (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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -2082.333522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.333522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.314673 (E_RNA) where: Base-Base interactions energy: -1475.095 where: short stacking energy: -612.349 Base-Backbone interact. energy: -0.892 local terms energy: -612.328190 where: bonds (distance) C4'-P energy: -102.889 bonds (distance) P-C4' energy: -108.332 flat angles C4'-P-C4' energy: -123.003 flat angles P-C4'-P energy: -90.240 tors. eta vs tors. theta energy: -187.865 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -2019.009593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.009593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.895974 (E_RNA) where: Base-Base interactions energy: -1463.172 where: short stacking energy: -586.941 Base-Backbone interact. energy: 4.447 local terms energy: -566.170851 where: bonds (distance) C4'-P energy: -92.324 bonds (distance) P-C4' energy: -89.319 flat angles C4'-P-C4' energy: -114.025 flat angles P-C4'-P energy: -87.290 tors. eta vs tors. theta energy: -183.213 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: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1974.042545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.042545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.839249 (E_RNA) where: Base-Base interactions energy: -1413.857 where: short stacking energy: -567.518 Base-Backbone interact. energy: 0.103 local terms energy: -564.085112 where: bonds (distance) C4'-P energy: -98.885 bonds (distance) P-C4' energy: -89.341 flat angles C4'-P-C4' energy: -120.210 flat angles P-C4'-P energy: -78.428 tors. eta vs tors. theta energy: -177.221 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1882.725762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.725762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.806360 (E_RNA) where: Base-Base interactions energy: -1344.451 where: short stacking energy: -549.592 Base-Backbone interact. energy: -3.071 local terms energy: -543.284120 where: bonds (distance) C4'-P energy: -105.056 bonds (distance) P-C4' energy: -92.203 flat angles C4'-P-C4' energy: -108.264 flat angles P-C4'-P energy: -69.741 tors. eta vs tors. theta energy: -168.020 Dist. restrs. and SS energy: 8.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -1821.715622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.715622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.301674 (E_RNA) where: Base-Base interactions energy: -1319.619 where: short stacking energy: -531.364 Base-Backbone interact. energy: -0.712 local terms energy: -508.971314 where: bonds (distance) C4'-P energy: -78.040 bonds (distance) P-C4' energy: -90.223 flat angles C4'-P-C4' energy: -113.803 flat angles P-C4'-P energy: -67.884 tors. eta vs tors. theta energy: -159.022 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: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -1730.894155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.894155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.510505 (E_RNA) where: Base-Base interactions energy: -1249.545 where: short stacking energy: -500.846 Base-Backbone interact. energy: 0.077 local terms energy: -488.041977 where: bonds (distance) C4'-P energy: -86.608 bonds (distance) P-C4' energy: -88.234 flat angles C4'-P-C4' energy: -105.398 flat angles P-C4'-P energy: -64.651 tors. eta vs tors. theta energy: -143.151 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -1720.440038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.440038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.791217 (E_RNA) where: Base-Base interactions energy: -1228.528 where: short stacking energy: -490.560 Base-Backbone interact. energy: 1.794 local terms energy: -506.056850 where: bonds (distance) C4'-P energy: -86.448 bonds (distance) P-C4' energy: -87.364 flat angles C4'-P-C4' energy: -102.147 flat angles P-C4'-P energy: -76.036 tors. eta vs tors. theta energy: -154.061 Dist. restrs. and SS energy: 12.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -1546.683243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.683243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.035416 (E_RNA) where: Base-Base interactions energy: -1103.933 where: short stacking energy: -437.804 Base-Backbone interact. energy: 0.547 local terms energy: -463.648966 where: bonds (distance) C4'-P energy: -73.839 bonds (distance) P-C4' energy: -87.566 flat angles C4'-P-C4' energy: -115.698 flat angles P-C4'-P energy: -55.852 tors. eta vs tors. theta energy: -130.694 Dist. restrs. and SS energy: 20.352 (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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -1483.963760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.963760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.654568 (E_RNA) where: Base-Base interactions energy: -1099.983 where: short stacking energy: -448.683 Base-Backbone interact. energy: 2.153 local terms energy: -402.824480 where: bonds (distance) C4'-P energy: -72.068 bonds (distance) P-C4' energy: -61.972 flat angles C4'-P-C4' energy: -80.289 flat angles P-C4'-P energy: -63.921 tors. eta vs tors. theta energy: -124.576 Dist. restrs. and SS energy: 16.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -2098.717431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.717431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.515392 (E_RNA) where: Base-Base interactions energy: -1467.991 where: short stacking energy: -597.740 Base-Backbone interact. energy: -1.342 local terms energy: -634.182547 where: bonds (distance) C4'-P energy: -99.294 bonds (distance) P-C4' energy: -113.184 flat angles C4'-P-C4' energy: -130.100 flat angles P-C4'-P energy: -101.793 tors. eta vs tors. theta energy: -189.812 Dist. restrs. and SS energy: 4.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -2071.776109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.776109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.507882 (E_RNA) where: Base-Base interactions energy: -1495.842 where: short stacking energy: -599.365 Base-Backbone interact. energy: 0.518 local terms energy: -581.183549 where: bonds (distance) C4'-P energy: -90.665 bonds (distance) P-C4' energy: -111.446 flat angles C4'-P-C4' energy: -112.814 flat angles P-C4'-P energy: -84.955 tors. eta vs tors. theta energy: -181.304 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -2004.702475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.702475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.921976 (E_RNA) where: Base-Base interactions energy: -1428.889 where: short stacking energy: -588.937 Base-Backbone interact. energy: -1.125 local terms energy: -578.907474 where: bonds (distance) C4'-P energy: -93.197 bonds (distance) P-C4' energy: -99.013 flat angles C4'-P-C4' energy: -116.345 flat angles P-C4'-P energy: -82.157 tors. eta vs tors. theta energy: -188.196 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1973.438452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.438452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.450890 (E_RNA) where: Base-Base interactions energy: -1393.175 where: short stacking energy: -564.171 Base-Backbone interact. energy: -1.754 local terms energy: -583.522080 where: bonds (distance) C4'-P energy: -101.330 bonds (distance) P-C4' energy: -110.269 flat angles C4'-P-C4' energy: -114.380 flat angles P-C4'-P energy: -75.370 tors. eta vs tors. theta energy: -182.173 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1904.893535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.893535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.783346 (E_RNA) where: Base-Base interactions energy: -1369.118 where: short stacking energy: -553.852 Base-Backbone interact. energy: -0.852 local terms energy: -539.813543 where: bonds (distance) C4'-P energy: -95.330 bonds (distance) P-C4' energy: -82.283 flat angles C4'-P-C4' energy: -108.851 flat angles P-C4'-P energy: -82.994 tors. eta vs tors. theta energy: -170.356 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1884.310669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.310669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.192468 (E_RNA) where: Base-Base interactions energy: -1345.443 where: short stacking energy: -545.421 Base-Backbone interact. energy: -0.268 local terms energy: -543.481365 where: bonds (distance) C4'-P energy: -93.543 bonds (distance) P-C4' energy: -89.916 flat angles C4'-P-C4' energy: -106.373 flat angles P-C4'-P energy: -75.671 tors. eta vs tors. theta energy: -177.979 Dist. restrs. and SS energy: 4.882 (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: 117 Temperature: 1.200000 Total energy: -1747.071426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.071426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.887852 (E_RNA) where: Base-Base interactions energy: -1249.835 where: short stacking energy: -511.267 Base-Backbone interact. energy: 0.880 local terms energy: -507.932099 where: bonds (distance) C4'-P energy: -91.602 bonds (distance) P-C4' energy: -76.975 flat angles C4'-P-C4' energy: -106.548 flat angles P-C4'-P energy: -76.556 tors. eta vs tors. theta energy: -156.251 Dist. restrs. and SS energy: 9.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -1720.415553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.415553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.677266 (E_RNA) where: Base-Base interactions energy: -1202.396 where: short stacking energy: -490.309 Base-Backbone interact. energy: -0.082 local terms energy: -531.198738 where: bonds (distance) C4'-P energy: -104.485 bonds (distance) P-C4' energy: -95.947 flat angles C4'-P-C4' energy: -112.426 flat angles P-C4'-P energy: -67.974 tors. eta vs tors. theta energy: -150.367 Dist. restrs. and SS energy: 13.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -1543.430175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.430175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.439503 (E_RNA) where: Base-Base interactions energy: -1102.708 where: short stacking energy: -439.593 Base-Backbone interact. energy: -1.102 local terms energy: -452.629909 where: bonds (distance) C4'-P energy: -89.978 bonds (distance) P-C4' energy: -94.967 flat angles C4'-P-C4' energy: -94.853 flat angles P-C4'-P energy: -51.808 tors. eta vs tors. theta energy: -121.024 Dist. restrs. and SS energy: 13.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -1398.212716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1398.212716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1430.401143 (E_RNA) where: Base-Base interactions energy: -1034.824 where: short stacking energy: -403.339 Base-Backbone interact. energy: 0.558 local terms energy: -396.134941 where: bonds (distance) C4'-P energy: -61.059 bonds (distance) P-C4' energy: -78.431 flat angles C4'-P-C4' energy: -90.928 flat angles P-C4'-P energy: -61.562 tors. eta vs tors. theta energy: -104.155 Dist. restrs. and SS energy: 32.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -2101.777104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.777104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.822182 (E_RNA) where: Base-Base interactions energy: -1484.531 where: short stacking energy: -617.923 Base-Backbone interact. energy: -1.528 local terms energy: -620.764083 where: bonds (distance) C4'-P energy: -92.648 bonds (distance) P-C4' energy: -101.834 flat angles C4'-P-C4' energy: -137.448 flat angles P-C4'-P energy: -93.174 tors. eta vs tors. theta energy: -195.661 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -2079.914440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.914440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.869877 (E_RNA) where: Base-Base interactions energy: -1495.465 where: short stacking energy: -605.807 Base-Backbone interact. energy: -1.467 local terms energy: -589.938247 where: bonds (distance) C4'-P energy: -105.767 bonds (distance) P-C4' energy: -80.945 flat angles C4'-P-C4' energy: -126.091 flat angles P-C4'-P energy: -89.383 tors. eta vs tors. theta energy: -187.753 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -2003.145570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.145570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.644792 (E_RNA) where: Base-Base interactions energy: -1432.942 where: short stacking energy: -600.329 Base-Backbone interact. energy: -0.460 local terms energy: -574.242588 where: bonds (distance) C4'-P energy: -95.790 bonds (distance) P-C4' energy: -90.326 flat angles C4'-P-C4' energy: -115.693 flat angles P-C4'-P energy: -86.393 tors. eta vs tors. theta energy: -186.042 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1956.973966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.973966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.020446 (E_RNA) where: Base-Base interactions energy: -1400.827 where: short stacking energy: -577.842 Base-Backbone interact. energy: -0.987 local terms energy: -559.206819 where: bonds (distance) C4'-P energy: -88.261 bonds (distance) P-C4' energy: -108.197 flat angles C4'-P-C4' energy: -112.471 flat angles P-C4'-P energy: -73.779 tors. eta vs tors. theta energy: -176.498 Dist. restrs. and SS energy: 4.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1932.474634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.474634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.062385 (E_RNA) where: Base-Base interactions energy: -1404.358 where: short stacking energy: -589.113 Base-Backbone interact. energy: -0.311 local terms energy: -533.393590 where: bonds (distance) C4'-P energy: -80.856 bonds (distance) P-C4' energy: -82.826 flat angles C4'-P-C4' energy: -117.713 flat angles P-C4'-P energy: -72.914 tors. eta vs tors. theta energy: -179.085 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -1873.917935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.917935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.408511 (E_RNA) where: Base-Base interactions energy: -1336.684 where: short stacking energy: -550.495 Base-Backbone interact. energy: -0.187 local terms energy: -543.537550 where: bonds (distance) C4'-P energy: -81.456 bonds (distance) P-C4' energy: -102.366 flat angles C4'-P-C4' energy: -112.340 flat angles P-C4'-P energy: -72.718 tors. eta vs tors. theta energy: -174.658 Dist. restrs. and SS energy: 6.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -1724.055588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.055588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.159222 (E_RNA) where: Base-Base interactions energy: -1278.365 where: short stacking energy: -515.784 Base-Backbone interact. energy: -0.865 local terms energy: -454.929539 where: bonds (distance) C4'-P energy: -78.096 bonds (distance) P-C4' energy: -68.190 flat angles C4'-P-C4' energy: -100.781 flat angles P-C4'-P energy: -61.834 tors. eta vs tors. theta energy: -146.029 Dist. restrs. and SS energy: 10.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -1747.188419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.188419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.524453 (E_RNA) where: Base-Base interactions energy: -1236.985 where: short stacking energy: -495.671 Base-Backbone interact. energy: -0.990 local terms energy: -516.549318 where: bonds (distance) C4'-P energy: -77.223 bonds (distance) P-C4' energy: -98.105 flat angles C4'-P-C4' energy: -102.708 flat angles P-C4'-P energy: -71.670 tors. eta vs tors. theta energy: -166.844 Dist. restrs. and SS energy: 7.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -1561.338484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.338484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.589313 (E_RNA) where: Base-Base interactions energy: -1127.708 where: short stacking energy: -452.079 Base-Backbone interact. energy: -0.759 local terms energy: -457.122258 where: bonds (distance) C4'-P energy: -70.179 bonds (distance) P-C4' energy: -71.823 flat angles C4'-P-C4' energy: -113.952 flat angles P-C4'-P energy: -62.427 tors. eta vs tors. theta energy: -138.741 Dist. restrs. and SS energy: 24.251 (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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -1482.911834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1482.911834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1518.879453 (E_RNA) where: Base-Base interactions energy: -1088.765 where: short stacking energy: -447.855 Base-Backbone interact. energy: 1.446 local terms energy: -431.560152 where: bonds (distance) C4'-P energy: -81.210 bonds (distance) P-C4' energy: -77.668 flat angles C4'-P-C4' energy: -85.727 flat angles P-C4'-P energy: -58.445 tors. eta vs tors. theta energy: -128.510 Dist. restrs. and SS energy: 35.968 (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: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -2141.325498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2141.325498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2146.167528 (E_RNA) where: Base-Base interactions energy: -1518.647 where: short stacking energy: -616.551 Base-Backbone interact. energy: -1.589 local terms energy: -625.932011 where: bonds (distance) C4'-P energy: -105.841 bonds (distance) P-C4' energy: -113.691 flat angles C4'-P-C4' energy: -121.215 flat angles P-C4'-P energy: -95.676 tors. eta vs tors. theta energy: -189.509 Dist. restrs. and SS energy: 4.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -2068.921400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.921400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.657908 (E_RNA) where: Base-Base interactions energy: -1485.638 where: short stacking energy: -605.506 Base-Backbone interact. energy: 3.280 local terms energy: -596.299991 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -93.190 flat angles C4'-P-C4' energy: -127.423 flat angles P-C4'-P energy: -84.983 tors. eta vs tors. theta energy: -188.626 Dist. restrs. and SS energy: 9.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1989.692592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.692592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.392638 (E_RNA) where: Base-Base interactions energy: -1413.693 where: short stacking energy: -573.038 Base-Backbone interact. energy: -1.311 local terms energy: -580.388762 where: bonds (distance) C4'-P energy: -86.964 bonds (distance) P-C4' energy: -102.757 flat angles C4'-P-C4' energy: -120.714 flat angles P-C4'-P energy: -86.822 tors. eta vs tors. theta energy: -183.132 Dist. restrs. and SS energy: 5.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1955.413090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.413090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.185473 (E_RNA) where: Base-Base interactions energy: -1382.662 where: short stacking energy: -584.055 Base-Backbone interact. energy: 0.217 local terms energy: -578.739773 where: bonds (distance) C4'-P energy: -108.699 bonds (distance) P-C4' energy: -94.105 flat angles C4'-P-C4' energy: -118.791 flat angles P-C4'-P energy: -76.910 tors. eta vs tors. theta energy: -180.235 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: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1957.071907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.071907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.161032 (E_RNA) where: Base-Base interactions energy: -1381.458 where: short stacking energy: -563.094 Base-Backbone interact. energy: -1.188 local terms energy: -579.515404 where: bonds (distance) C4'-P energy: -86.055 bonds (distance) P-C4' energy: -109.422 flat angles C4'-P-C4' energy: -116.786 flat angles P-C4'-P energy: -84.715 tors. eta vs tors. theta energy: -182.537 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: 6, replica: 9 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -1870.421061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.421061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.813904 (E_RNA) where: Base-Base interactions energy: -1329.133 where: short stacking energy: -523.548 Base-Backbone interact. energy: 1.244 local terms energy: -549.925143 where: bonds (distance) C4'-P energy: -97.872 bonds (distance) P-C4' energy: -89.438 flat angles C4'-P-C4' energy: -115.323 flat angles P-C4'-P energy: -82.634 tors. eta vs tors. theta energy: -164.659 Dist. restrs. and SS energy: 7.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -1737.087582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.087582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.346708 (E_RNA) where: Base-Base interactions energy: -1230.768 where: short stacking energy: -509.206 Base-Backbone interact. energy: -3.941 local terms energy: -515.637710 where: bonds (distance) C4'-P energy: -80.781 bonds (distance) P-C4' energy: -97.355 flat angles C4'-P-C4' energy: -108.693 flat angles P-C4'-P energy: -71.048 tors. eta vs tors. theta energy: -157.760 Dist. restrs. and SS energy: 13.259 (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: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -1737.109612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.109612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.189926 (E_RNA) where: Base-Base interactions energy: -1242.531 where: short stacking energy: -499.091 Base-Backbone interact. energy: -0.362 local terms energy: -501.296643 where: bonds (distance) C4'-P energy: -72.841 bonds (distance) P-C4' energy: -99.091 flat angles C4'-P-C4' energy: -106.909 flat angles P-C4'-P energy: -69.615 tors. eta vs tors. theta energy: -152.841 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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -1546.001940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.001940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.652454 (E_RNA) where: Base-Base interactions energy: -1138.306 where: short stacking energy: -453.674 Base-Backbone interact. energy: -1.625 local terms energy: -422.721538 where: bonds (distance) C4'-P energy: -95.087 bonds (distance) P-C4' energy: -64.288 flat angles C4'-P-C4' energy: -79.871 flat angles P-C4'-P energy: -57.210 tors. eta vs tors. theta energy: -126.265 Dist. restrs. and SS energy: 16.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -1538.817451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.817451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1568.218609 (E_RNA) where: Base-Base interactions energy: -1103.248 where: short stacking energy: -435.019 Base-Backbone interact. energy: 0.260 local terms energy: -465.230840 where: bonds (distance) C4'-P energy: -90.147 bonds (distance) P-C4' energy: -75.660 flat angles C4'-P-C4' energy: -96.621 flat angles P-C4'-P energy: -69.309 tors. eta vs tors. theta energy: -133.494 Dist. restrs. and SS energy: 29.401 (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: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -2132.948963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.948963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.854278 (E_RNA) where: Base-Base interactions energy: -1514.256 where: short stacking energy: -601.943 Base-Backbone interact. energy: -0.891 local terms energy: -621.706735 where: bonds (distance) C4'-P energy: -104.680 bonds (distance) P-C4' energy: -105.815 flat angles C4'-P-C4' energy: -133.230 flat angles P-C4'-P energy: -87.334 tors. eta vs tors. theta energy: -190.647 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: 2, replica: 5 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -2113.939322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.939322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.468627 (E_RNA) where: Base-Base interactions energy: -1492.612 where: short stacking energy: -619.009 Base-Backbone interact. energy: -0.778 local terms energy: -625.078217 where: bonds (distance) C4'-P energy: -99.872 bonds (distance) P-C4' energy: -100.614 flat angles C4'-P-C4' energy: -139.340 flat angles P-C4'-P energy: -88.647 tors. eta vs tors. theta energy: -196.606 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: 3, replica: 8 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1997.245393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.245393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.171650 (E_RNA) where: Base-Base interactions energy: -1406.753 where: short stacking energy: -567.127 Base-Backbone interact. energy: -0.761 local terms energy: -593.657687 where: bonds (distance) C4'-P energy: -101.693 bonds (distance) P-C4' energy: -108.373 flat angles C4'-P-C4' energy: -128.521 flat angles P-C4'-P energy: -73.360 tors. eta vs tors. theta energy: -181.710 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: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1960.195502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.195502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.430258 (E_RNA) where: Base-Base interactions energy: -1388.556 where: short stacking energy: -552.101 Base-Backbone interact. energy: -1.432 local terms energy: -574.442755 where: bonds (distance) C4'-P energy: -103.564 bonds (distance) P-C4' energy: -89.728 flat angles C4'-P-C4' energy: -115.385 flat angles P-C4'-P energy: -86.249 tors. eta vs tors. theta energy: -179.516 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1945.309825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.309825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.399103 (E_RNA) where: Base-Base interactions energy: -1376.374 where: short stacking energy: -573.406 Base-Backbone interact. energy: -0.406 local terms energy: -574.620020 where: bonds (distance) C4'-P energy: -88.079 bonds (distance) P-C4' energy: -105.984 flat angles C4'-P-C4' energy: -119.534 flat angles P-C4'-P energy: -84.911 tors. eta vs tors. theta energy: -176.112 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: 6, replica: 9 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -1833.100102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.100102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.592928 (E_RNA) where: Base-Base interactions energy: -1322.221 where: short stacking energy: -536.357 Base-Backbone interact. energy: 4.286 local terms energy: -519.657244 where: bonds (distance) C4'-P energy: -92.784 bonds (distance) P-C4' energy: -86.832 flat angles C4'-P-C4' energy: -93.347 flat angles P-C4'-P energy: -69.852 tors. eta vs tors. theta energy: -176.842 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -1732.990580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.990580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.931279 (E_RNA) where: Base-Base interactions energy: -1239.015 where: short stacking energy: -482.407 Base-Backbone interact. energy: 3.140 local terms energy: -509.055743 where: bonds (distance) C4'-P energy: -96.430 bonds (distance) P-C4' energy: -85.763 flat angles C4'-P-C4' energy: -108.642 flat angles P-C4'-P energy: -66.175 tors. eta vs tors. theta energy: -152.045 Dist. restrs. and SS energy: 11.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -1697.164207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.164207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1705.706942 (E_RNA) where: Base-Base interactions energy: -1227.110 where: short stacking energy: -485.695 Base-Backbone interact. energy: -0.577 local terms energy: -478.019990 where: bonds (distance) C4'-P energy: -79.383 bonds (distance) P-C4' energy: -87.910 flat angles C4'-P-C4' energy: -97.352 flat angles P-C4'-P energy: -67.182 tors. eta vs tors. theta energy: -146.193 Dist. restrs. and SS energy: 8.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -1569.972403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.972403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.416396 (E_RNA) where: Base-Base interactions energy: -1109.724 where: short stacking energy: -442.593 Base-Backbone interact. energy: -1.539 local terms energy: -480.153695 where: bonds (distance) C4'-P energy: -92.680 bonds (distance) P-C4' energy: -90.702 flat angles C4'-P-C4' energy: -102.315 flat angles P-C4'-P energy: -54.948 tors. eta vs tors. theta energy: -139.510 Dist. restrs. and SS energy: 21.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -1486.957952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.957952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1509.160874 (E_RNA) where: Base-Base interactions energy: -1085.649 where: short stacking energy: -412.118 Base-Backbone interact. energy: -1.003 local terms energy: -422.509144 where: bonds (distance) C4'-P energy: -69.286 bonds (distance) P-C4' energy: -78.314 flat angles C4'-P-C4' energy: -93.072 flat angles P-C4'-P energy: -57.682 tors. eta vs tors. theta energy: -124.156 Dist. restrs. and SS energy: 22.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -2122.517811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.517811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.183059 (E_RNA) where: Base-Base interactions energy: -1513.008 where: short stacking energy: -595.817 Base-Backbone interact. energy: -0.463 local terms energy: -613.711783 where: bonds (distance) C4'-P energy: -101.038 bonds (distance) P-C4' energy: -111.125 flat angles C4'-P-C4' energy: -124.783 flat angles P-C4'-P energy: -89.524 tors. eta vs tors. theta energy: -187.242 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: 2, replica: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -2084.608292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.608292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.499010 (E_RNA) where: Base-Base interactions energy: -1473.294 where: short stacking energy: -606.326 Base-Backbone interact. energy: -0.436 local terms energy: -615.768651 where: bonds (distance) C4'-P energy: -96.917 bonds (distance) P-C4' energy: -112.749 flat angles C4'-P-C4' energy: -123.493 flat angles P-C4'-P energy: -88.877 tors. eta vs tors. theta energy: -193.733 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -2016.464151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.464151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.033149 (E_RNA) where: Base-Base interactions energy: -1427.138 where: short stacking energy: -589.403 Base-Backbone interact. energy: -0.440 local terms energy: -593.455134 where: bonds (distance) C4'-P energy: -96.415 bonds (distance) P-C4' energy: -110.653 flat angles C4'-P-C4' energy: -117.005 flat angles P-C4'-P energy: -77.293 tors. eta vs tors. theta energy: -192.089 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1971.414680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.414680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.672588 (E_RNA) where: Base-Base interactions energy: -1398.299 where: short stacking energy: -569.154 Base-Backbone interact. energy: 0.087 local terms energy: -577.461343 where: bonds (distance) C4'-P energy: -101.100 bonds (distance) P-C4' energy: -89.429 flat angles C4'-P-C4' energy: -124.727 flat angles P-C4'-P energy: -78.422 tors. eta vs tors. theta energy: -183.783 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1918.630830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.630830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.896767 (E_RNA) where: Base-Base interactions energy: -1361.645 where: short stacking energy: -586.485 Base-Backbone interact. energy: 1.099 local terms energy: -566.350013 where: bonds (distance) C4'-P energy: -98.636 bonds (distance) P-C4' energy: -87.312 flat angles C4'-P-C4' energy: -122.229 flat angles P-C4'-P energy: -76.449 tors. eta vs tors. theta energy: -181.724 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -1858.029882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.029882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.422783 (E_RNA) where: Base-Base interactions energy: -1325.120 where: short stacking energy: -540.455 Base-Backbone interact. energy: -0.540 local terms energy: -535.763324 where: bonds (distance) C4'-P energy: -77.721 bonds (distance) P-C4' energy: -83.851 flat angles C4'-P-C4' energy: -126.745 flat angles P-C4'-P energy: -73.674 tors. eta vs tors. theta energy: -173.772 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -1747.752129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.752129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.147712 (E_RNA) where: Base-Base interactions energy: -1252.902 where: short stacking energy: -499.320 Base-Backbone interact. energy: -0.550 local terms energy: -504.695448 where: bonds (distance) C4'-P energy: -86.293 bonds (distance) P-C4' energy: -88.672 flat angles C4'-P-C4' energy: -101.625 flat angles P-C4'-P energy: -66.984 tors. eta vs tors. theta energy: -161.122 Dist. restrs. and SS energy: 10.396 (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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -1747.029933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.029933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.857612 (E_RNA) where: Base-Base interactions energy: -1248.440 where: short stacking energy: -513.018 Base-Backbone interact. energy: 1.332 local terms energy: -504.749729 where: bonds (distance) C4'-P energy: -91.554 bonds (distance) P-C4' energy: -91.913 flat angles C4'-P-C4' energy: -103.504 flat angles P-C4'-P energy: -63.480 tors. eta vs tors. theta energy: -154.299 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -1589.967356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.967356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1607.309486 (E_RNA) where: Base-Base interactions energy: -1182.100 where: short stacking energy: -464.050 Base-Backbone interact. energy: 3.205 local terms energy: -428.414461 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -69.382 flat angles C4'-P-C4' energy: -100.295 flat angles P-C4'-P energy: -56.593 tors. eta vs tors. theta energy: -142.610 Dist. restrs. and SS energy: 17.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -1514.357354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1514.357354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.962783 (E_RNA) where: Base-Base interactions energy: -1063.515 where: short stacking energy: -427.170 Base-Backbone interact. energy: -0.060 local terms energy: -464.388618 where: bonds (distance) C4'-P energy: -76.119 bonds (distance) P-C4' energy: -98.975 flat angles C4'-P-C4' energy: -90.525 flat angles P-C4'-P energy: -58.068 tors. eta vs tors. theta energy: -140.701 Dist. restrs. and SS energy: 13.605 (S_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: 122 Temperature: 0.900000 Total energy: -2106.333359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.333359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.621732 (E_RNA) where: Base-Base interactions energy: -1483.923 where: short stacking energy: -597.072 Base-Backbone interact. energy: -0.577 local terms energy: -626.121153 where: bonds (distance) C4'-P energy: -110.153 bonds (distance) P-C4' energy: -103.998 flat angles C4'-P-C4' energy: -129.572 flat angles P-C4'-P energy: -90.179 tors. eta vs tors. theta energy: -192.219 Dist. restrs. and SS energy: 4.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -2077.826325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.826325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.126382 (E_RNA) where: Base-Base interactions energy: -1472.456 where: short stacking energy: -596.818 Base-Backbone interact. energy: -0.228 local terms energy: -609.442535 where: bonds (distance) C4'-P energy: -98.334 bonds (distance) P-C4' energy: -107.657 flat angles C4'-P-C4' energy: -125.373 flat angles P-C4'-P energy: -92.002 tors. eta vs tors. theta energy: -186.076 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -2004.780197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.780197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.861518 (E_RNA) where: Base-Base interactions energy: -1423.906 where: short stacking energy: -606.097 Base-Backbone interact. energy: -0.391 local terms energy: -584.564209 where: bonds (distance) C4'-P energy: -105.250 bonds (distance) P-C4' energy: -95.272 flat angles C4'-P-C4' energy: -115.330 flat angles P-C4'-P energy: -79.309 tors. eta vs tors. theta energy: -189.404 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1946.148972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.148972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.641205 (E_RNA) where: Base-Base interactions energy: -1388.771 where: short stacking energy: -586.158 Base-Backbone interact. energy: 1.197 local terms energy: -566.067325 where: bonds (distance) C4'-P energy: -99.178 bonds (distance) P-C4' energy: -94.929 flat angles C4'-P-C4' energy: -111.122 flat angles P-C4'-P energy: -77.169 tors. eta vs tors. theta energy: -183.669 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: 5, replica: 3 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1924.255980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.255980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.471570 (E_RNA) where: Base-Base interactions energy: -1374.319 where: short stacking energy: -558.341 Base-Backbone interact. energy: -0.883 local terms energy: -555.269334 where: bonds (distance) C4'-P energy: -98.490 bonds (distance) P-C4' energy: -93.973 flat angles C4'-P-C4' energy: -112.552 flat angles P-C4'-P energy: -68.465 tors. eta vs tors. theta energy: -181.790 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -1850.674527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.674527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.422089 (E_RNA) where: Base-Base interactions energy: -1328.016 where: short stacking energy: -533.487 Base-Backbone interact. energy: -0.800 local terms energy: -525.606126 where: bonds (distance) C4'-P energy: -95.319 bonds (distance) P-C4' energy: -90.654 flat angles C4'-P-C4' energy: -112.488 flat angles P-C4'-P energy: -64.376 tors. eta vs tors. theta energy: -162.770 Dist. restrs. and SS energy: 3.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -1775.477848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.477848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.148277 (E_RNA) where: Base-Base interactions energy: -1281.534 where: short stacking energy: -507.709 Base-Backbone interact. energy: -1.620 local terms energy: -497.993439 where: bonds (distance) C4'-P energy: -92.834 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -101.190 flat angles P-C4'-P energy: -70.248 tors. eta vs tors. theta energy: -166.474 Dist. restrs. and SS energy: 5.670 (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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -1687.236401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.236401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.287824 (E_RNA) where: Base-Base interactions energy: -1210.422 where: short stacking energy: -495.244 Base-Backbone interact. energy: -1.303 local terms energy: -486.562263 where: bonds (distance) C4'-P energy: -88.411 bonds (distance) P-C4' energy: -81.905 flat angles C4'-P-C4' energy: -100.111 flat angles P-C4'-P energy: -54.211 tors. eta vs tors. theta energy: -161.924 Dist. restrs. and SS energy: 11.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -1581.230251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.230251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.807697 (E_RNA) where: Base-Base interactions energy: -1124.100 where: short stacking energy: -436.571 Base-Backbone interact. energy: -0.715 local terms energy: -473.992728 where: bonds (distance) C4'-P energy: -67.573 bonds (distance) P-C4' energy: -82.028 flat angles C4'-P-C4' energy: -119.611 flat angles P-C4'-P energy: -66.944 tors. eta vs tors. theta energy: -137.837 Dist. restrs. and SS energy: 17.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -1549.323177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.323177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1567.137881 (E_RNA) where: Base-Base interactions energy: -1120.487 where: short stacking energy: -446.249 Base-Backbone interact. energy: -0.078 local terms energy: -446.572331 where: bonds (distance) C4'-P energy: -78.449 bonds (distance) P-C4' energy: -83.321 flat angles C4'-P-C4' energy: -89.302 flat angles P-C4'-P energy: -67.779 tors. eta vs tors. theta energy: -127.721 Dist. restrs. and SS energy: 17.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -2109.321675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.321675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.609756 (E_RNA) where: Base-Base interactions energy: -1497.599 where: short stacking energy: -609.498 Base-Backbone interact. energy: -2.062 local terms energy: -614.948925 where: bonds (distance) C4'-P energy: -89.003 bonds (distance) P-C4' energy: -118.511 flat angles C4'-P-C4' energy: -130.517 flat angles P-C4'-P energy: -84.484 tors. eta vs tors. theta energy: -192.433 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -2081.832982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.832982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.265872 (E_RNA) where: Base-Base interactions energy: -1458.679 where: short stacking energy: -613.271 Base-Backbone interact. energy: -1.512 local terms energy: -626.074683 where: bonds (distance) C4'-P energy: -108.271 bonds (distance) P-C4' energy: -106.450 flat angles C4'-P-C4' energy: -127.367 flat angles P-C4'-P energy: -84.809 tors. eta vs tors. theta energy: -199.177 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1997.339537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.339537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.122132 (E_RNA) where: Base-Base interactions energy: -1423.977 where: short stacking energy: -584.357 Base-Backbone interact. energy: 1.346 local terms energy: -578.490365 where: bonds (distance) C4'-P energy: -92.027 bonds (distance) P-C4' energy: -97.356 flat angles C4'-P-C4' energy: -125.325 flat angles P-C4'-P energy: -75.928 tors. eta vs tors. theta energy: -187.855 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1959.776124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.776124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.440117 (E_RNA) where: Base-Base interactions energy: -1386.482 where: short stacking energy: -590.683 Base-Backbone interact. energy: 0.094 local terms energy: -581.051415 where: bonds (distance) C4'-P energy: -97.548 bonds (distance) P-C4' energy: -104.238 flat angles C4'-P-C4' energy: -106.594 flat angles P-C4'-P energy: -91.909 tors. eta vs tors. theta energy: -180.762 Dist. restrs. and SS energy: 7.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1917.711267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.711267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.155999 (E_RNA) where: Base-Base interactions energy: -1362.462 where: short stacking energy: -556.559 Base-Backbone interact. energy: -0.985 local terms energy: -558.709339 where: bonds (distance) C4'-P energy: -95.204 bonds (distance) P-C4' energy: -87.398 flat angles C4'-P-C4' energy: -119.605 flat angles P-C4'-P energy: -77.685 tors. eta vs tors. theta energy: -178.817 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: 6, replica: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -1872.225405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.225405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.795824 (E_RNA) where: Base-Base interactions energy: -1332.903 where: short stacking energy: -545.542 Base-Backbone interact. energy: 0.757 local terms energy: -544.649207 where: bonds (distance) C4'-P energy: -95.617 bonds (distance) P-C4' energy: -90.697 flat angles C4'-P-C4' energy: -115.561 flat angles P-C4'-P energy: -70.585 tors. eta vs tors. theta energy: -172.189 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -1785.186969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.186969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.025727 (E_RNA) where: Base-Base interactions energy: -1291.816 where: short stacking energy: -511.760 Base-Backbone interact. energy: -0.298 local terms energy: -499.912042 where: bonds (distance) C4'-P energy: -63.784 bonds (distance) P-C4' energy: -92.702 flat angles C4'-P-C4' energy: -107.498 flat angles P-C4'-P energy: -69.203 tors. eta vs tors. theta energy: -166.726 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -1674.077182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.077182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.730469 (E_RNA) where: Base-Base interactions energy: -1212.021 where: short stacking energy: -500.094 Base-Backbone interact. energy: 2.412 local terms energy: -474.121732 where: bonds (distance) C4'-P energy: -92.726 bonds (distance) P-C4' energy: -82.904 flat angles C4'-P-C4' energy: -88.808 flat angles P-C4'-P energy: -65.131 tors. eta vs tors. theta energy: -144.553 Dist. restrs. and SS energy: 9.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -1565.096639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.096639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.297792 (E_RNA) where: Base-Base interactions energy: -1118.651 where: short stacking energy: -430.814 Base-Backbone interact. energy: 1.831 local terms energy: -463.478065 where: bonds (distance) C4'-P energy: -87.171 bonds (distance) P-C4' energy: -78.337 flat angles C4'-P-C4' energy: -101.582 flat angles P-C4'-P energy: -69.231 tors. eta vs tors. theta energy: -127.158 Dist. restrs. and SS energy: 15.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -1512.860711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1512.860711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.101565 (E_RNA) where: Base-Base interactions energy: -1108.249 where: short stacking energy: -434.367 Base-Backbone interact. energy: -1.628 local terms energy: -421.225471 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -72.242 flat angles C4'-P-C4' energy: -99.138 flat angles P-C4'-P energy: -43.838 tors. eta vs tors. theta energy: -140.701 Dist. restrs. and SS energy: 18.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -2124.288933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.288933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.058980 (E_RNA) where: Base-Base interactions energy: -1520.401 where: short stacking energy: -622.369 Base-Backbone interact. energy: 3.124 local terms energy: -612.782721 where: bonds (distance) C4'-P energy: -92.974 bonds (distance) P-C4' energy: -110.546 flat angles C4'-P-C4' energy: -123.192 flat angles P-C4'-P energy: -91.134 tors. eta vs tors. theta energy: -194.936 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: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -2083.503011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.503011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.253914 (E_RNA) where: Base-Base interactions energy: -1475.202 where: short stacking energy: -591.105 Base-Backbone interact. energy: -1.326 local terms energy: -610.725788 where: bonds (distance) C4'-P energy: -112.626 bonds (distance) P-C4' energy: -110.820 flat angles C4'-P-C4' energy: -117.997 flat angles P-C4'-P energy: -79.817 tors. eta vs tors. theta energy: -189.466 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: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -2023.007670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.007670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.695539 (E_RNA) where: Base-Base interactions energy: -1427.833 where: short stacking energy: -596.439 Base-Backbone interact. energy: -0.260 local terms energy: -598.603369 where: bonds (distance) C4'-P energy: -97.833 bonds (distance) P-C4' energy: -92.472 flat angles C4'-P-C4' energy: -127.234 flat angles P-C4'-P energy: -88.282 tors. eta vs tors. theta energy: -192.782 Dist. restrs. and SS energy: 3.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1947.388258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.388258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.318208 (E_RNA) where: Base-Base interactions energy: -1418.208 where: short stacking energy: -575.556 Base-Backbone interact. energy: -0.947 local terms energy: -534.163247 where: bonds (distance) C4'-P energy: -90.967 bonds (distance) P-C4' energy: -80.178 flat angles C4'-P-C4' energy: -105.629 flat angles P-C4'-P energy: -80.176 tors. eta vs tors. theta energy: -177.214 Dist. restrs. and SS energy: 5.930 (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: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1951.974374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.974374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.017411 (E_RNA) where: Base-Base interactions energy: -1378.644 where: short stacking energy: -559.670 Base-Backbone interact. energy: -0.552 local terms energy: -577.821425 where: bonds (distance) C4'-P energy: -111.881 bonds (distance) P-C4' energy: -92.460 flat angles C4'-P-C4' energy: -115.033 flat angles P-C4'-P energy: -78.662 tors. eta vs tors. theta energy: -179.785 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1878.013859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.013859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.132433 (E_RNA) where: Base-Base interactions energy: -1333.703 where: short stacking energy: -541.198 Base-Backbone interact. energy: 1.234 local terms energy: -553.663332 where: bonds (distance) C4'-P energy: -80.741 bonds (distance) P-C4' energy: -98.801 flat angles C4'-P-C4' energy: -119.475 flat angles P-C4'-P energy: -77.408 tors. eta vs tors. theta energy: -177.239 Dist. restrs. and SS energy: 8.119 (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: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -1764.704312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.704312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.710609 (E_RNA) where: Base-Base interactions energy: -1273.370 where: short stacking energy: -516.258 Base-Backbone interact. energy: -1.683 local terms energy: -498.658325 where: bonds (distance) C4'-P energy: -71.032 bonds (distance) P-C4' energy: -88.345 flat angles C4'-P-C4' energy: -110.632 flat angles P-C4'-P energy: -68.407 tors. eta vs tors. theta energy: -160.243 Dist. restrs. and SS energy: 9.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -1709.909967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.909967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.637416 (E_RNA) where: Base-Base interactions energy: -1203.534 where: short stacking energy: -472.580 Base-Backbone interact. energy: -1.953 local terms energy: -511.150102 where: bonds (distance) C4'-P energy: -88.052 bonds (distance) P-C4' energy: -94.210 flat angles C4'-P-C4' energy: -115.749 flat angles P-C4'-P energy: -68.934 tors. eta vs tors. theta energy: -144.207 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -1589.187273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.187273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.575545 (E_RNA) where: Base-Base interactions energy: -1140.482 where: short stacking energy: -443.451 Base-Backbone interact. energy: 5.305 local terms energy: -473.398203 where: bonds (distance) C4'-P energy: -76.430 bonds (distance) P-C4' energy: -96.855 flat angles C4'-P-C4' energy: -96.437 flat angles P-C4'-P energy: -62.282 tors. eta vs tors. theta energy: -141.394 Dist. restrs. and SS energy: 19.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -1525.621496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.621496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.980601 (E_RNA) where: Base-Base interactions energy: -1112.081 where: short stacking energy: -430.517 Base-Backbone interact. energy: -0.554 local terms energy: -427.346020 where: bonds (distance) C4'-P energy: -71.704 bonds (distance) P-C4' energy: -95.148 flat angles C4'-P-C4' energy: -84.425 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -134.054 Dist. restrs. and SS energy: 14.359 (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: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -2120.128867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.128867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.719866 (E_RNA) where: Base-Base interactions energy: -1519.901 where: short stacking energy: -616.353 Base-Backbone interact. energy: 0.390 local terms energy: -606.208875 where: bonds (distance) C4'-P energy: -90.925 bonds (distance) P-C4' energy: -109.908 flat angles C4'-P-C4' energy: -122.522 flat angles P-C4'-P energy: -94.115 tors. eta vs tors. theta energy: -188.738 Dist. restrs. and SS energy: 5.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -2063.771557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.771557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.862459 (E_RNA) where: Base-Base interactions energy: -1456.062 where: short stacking energy: -587.495 Base-Backbone interact. energy: -0.952 local terms energy: -610.848047 where: bonds (distance) C4'-P energy: -104.464 bonds (distance) P-C4' energy: -106.811 flat angles C4'-P-C4' energy: -118.210 flat angles P-C4'-P energy: -92.976 tors. eta vs tors. theta energy: -188.387 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: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -2030.351327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.351327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.716273 (E_RNA) where: Base-Base interactions energy: -1444.584 where: short stacking energy: -583.855 Base-Backbone interact. energy: -0.885 local terms energy: -589.247962 where: bonds (distance) C4'-P energy: -102.663 bonds (distance) P-C4' energy: -111.724 flat angles C4'-P-C4' energy: -118.508 flat angles P-C4'-P energy: -77.331 tors. eta vs tors. theta energy: -179.021 Dist. restrs. and SS energy: 4.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1963.458525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.458525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.529416 (E_RNA) where: Base-Base interactions energy: -1393.978 where: short stacking energy: -569.522 Base-Backbone interact. energy: -0.604 local terms energy: -573.946766 where: bonds (distance) C4'-P energy: -92.273 bonds (distance) P-C4' energy: -93.868 flat angles C4'-P-C4' energy: -116.000 flat angles P-C4'-P energy: -86.378 tors. eta vs tors. theta energy: -185.428 Dist. restrs. and SS energy: 5.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -1918.186847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.186847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.210106 (E_RNA) where: Base-Base interactions energy: -1370.374 where: short stacking energy: -556.744 Base-Backbone interact. energy: -0.581 local terms energy: -555.255097 where: bonds (distance) C4'-P energy: -89.420 bonds (distance) P-C4' energy: -103.916 flat angles C4'-P-C4' energy: -113.501 flat angles P-C4'-P energy: -70.242 tors. eta vs tors. theta energy: -178.176 Dist. restrs. and SS energy: 8.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -1852.706599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.706599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.069912 (E_RNA) where: Base-Base interactions energy: -1319.015 where: short stacking energy: -532.477 Base-Backbone interact. energy: -0.356 local terms energy: -538.698658 where: bonds (distance) C4'-P energy: -106.805 bonds (distance) P-C4' energy: -86.720 flat angles C4'-P-C4' energy: -115.879 flat angles P-C4'-P energy: -72.760 tors. eta vs tors. theta energy: -156.535 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -1742.398755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.398755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.435335 (E_RNA) where: Base-Base interactions energy: -1240.198 where: short stacking energy: -507.669 Base-Backbone interact. energy: -1.587 local terms energy: -513.649455 where: bonds (distance) C4'-P energy: -90.426 bonds (distance) P-C4' energy: -89.208 flat angles C4'-P-C4' energy: -101.904 flat angles P-C4'-P energy: -80.102 tors. eta vs tors. theta energy: -152.009 Dist. restrs. and SS energy: 13.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -1696.452704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1696.452704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.079925 (E_RNA) where: Base-Base interactions energy: -1225.450 where: short stacking energy: -490.465 Base-Backbone interact. energy: 0.551 local terms energy: -485.181073 where: bonds (distance) C4'-P energy: -89.829 bonds (distance) P-C4' energy: -71.448 flat angles C4'-P-C4' energy: -105.744 flat angles P-C4'-P energy: -68.579 tors. eta vs tors. theta energy: -149.582 Dist. restrs. and SS energy: 13.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -1601.926165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.926165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.555497 (E_RNA) where: Base-Base interactions energy: -1135.246 where: short stacking energy: -445.268 Base-Backbone interact. energy: 0.418 local terms energy: -485.728263 where: bonds (distance) C4'-P energy: -93.975 bonds (distance) P-C4' energy: -94.820 flat angles C4'-P-C4' energy: -104.289 flat angles P-C4'-P energy: -53.766 tors. eta vs tors. theta energy: -138.878 Dist. restrs. and SS energy: 18.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -1511.798748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1511.798748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1527.778427 (E_RNA) where: Base-Base interactions energy: -1112.728 where: short stacking energy: -419.013 Base-Backbone interact. energy: -0.584 local terms energy: -414.466116 where: bonds (distance) C4'-P energy: -78.028 bonds (distance) P-C4' energy: -83.954 flat angles C4'-P-C4' energy: -82.944 flat angles P-C4'-P energy: -40.122 tors. eta vs tors. theta energy: -129.418 Dist. restrs. and SS energy: 15.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -2133.181795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.181795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2138.012249 (E_RNA) where: Base-Base interactions energy: -1520.158 where: short stacking energy: -627.919 Base-Backbone interact. energy: -1.403 local terms energy: -616.451651 where: bonds (distance) C4'-P energy: -109.391 bonds (distance) P-C4' energy: -100.736 flat angles C4'-P-C4' energy: -124.907 flat angles P-C4'-P energy: -89.677 tors. eta vs tors. theta energy: -191.740 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -2084.284863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.284863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.343832 (E_RNA) where: Base-Base interactions energy: -1481.418 where: short stacking energy: -606.293 Base-Backbone interact. energy: 1.639 local terms energy: -608.564694 where: bonds (distance) C4'-P energy: -105.855 bonds (distance) P-C4' energy: -102.708 flat angles C4'-P-C4' energy: -121.417 flat angles P-C4'-P energy: -91.817 tors. eta vs tors. theta energy: -186.768 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -2031.356204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.356204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.915080 (E_RNA) where: Base-Base interactions energy: -1452.825 where: short stacking energy: -601.993 Base-Backbone interact. energy: -0.760 local terms energy: -583.329919 where: bonds (distance) C4'-P energy: -103.470 bonds (distance) P-C4' energy: -92.909 flat angles C4'-P-C4' energy: -121.444 flat angles P-C4'-P energy: -78.151 tors. eta vs tors. theta energy: -187.356 Dist. restrs. and SS energy: 5.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1988.354425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.354425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.534755 (E_RNA) where: Base-Base interactions energy: -1436.617 where: short stacking energy: -589.928 Base-Backbone interact. energy: 0.326 local terms energy: -556.243738 where: bonds (distance) C4'-P energy: -80.398 bonds (distance) P-C4' energy: -101.185 flat angles C4'-P-C4' energy: -115.002 flat angles P-C4'-P energy: -81.174 tors. eta vs tors. theta energy: -178.484 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1909.059741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.059741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.635608 (E_RNA) where: Base-Base interactions energy: -1360.925 where: short stacking energy: -569.451 Base-Backbone interact. energy: -0.131 local terms energy: -552.579282 where: bonds (distance) C4'-P energy: -94.613 bonds (distance) P-C4' energy: -90.955 flat angles C4'-P-C4' energy: -115.501 flat angles P-C4'-P energy: -73.756 tors. eta vs tors. theta energy: -177.754 Dist. restrs. and SS energy: 4.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1870.914446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.914446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.541831 (E_RNA) where: Base-Base interactions energy: -1332.450 where: short stacking energy: -547.136 Base-Backbone interact. energy: -3.385 local terms energy: -541.706518 where: bonds (distance) C4'-P energy: -94.286 bonds (distance) P-C4' energy: -91.190 flat angles C4'-P-C4' energy: -117.287 flat angles P-C4'-P energy: -69.315 tors. eta vs tors. theta energy: -169.628 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -1736.780253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.780253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.181853 (E_RNA) where: Base-Base interactions energy: -1267.633 where: short stacking energy: -514.469 Base-Backbone interact. energy: 5.107 local terms energy: -483.656278 where: bonds (distance) C4'-P energy: -71.372 bonds (distance) P-C4' energy: -94.110 flat angles C4'-P-C4' energy: -93.175 flat angles P-C4'-P energy: -63.805 tors. eta vs tors. theta energy: -161.194 Dist. restrs. and SS energy: 9.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -1665.314348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.314348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.583792 (E_RNA) where: Base-Base interactions energy: -1232.891 where: short stacking energy: -475.624 Base-Backbone interact. energy: 4.309 local terms energy: -444.001491 where: bonds (distance) C4'-P energy: -66.589 bonds (distance) P-C4' energy: -82.092 flat angles C4'-P-C4' energy: -98.912 flat angles P-C4'-P energy: -57.904 tors. eta vs tors. theta energy: -138.504 Dist. restrs. and SS energy: 7.269 (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: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -1596.053362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.053362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.724307 (E_RNA) where: Base-Base interactions energy: -1138.242 where: short stacking energy: -459.965 Base-Backbone interact. energy: -3.414 local terms energy: -478.067926 where: bonds (distance) C4'-P energy: -78.633 bonds (distance) P-C4' energy: -95.373 flat angles C4'-P-C4' energy: -104.762 flat angles P-C4'-P energy: -55.277 tors. eta vs tors. theta energy: -144.023 Dist. restrs. and SS energy: 23.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -1491.090329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1491.090329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.061384 (E_RNA) where: Base-Base interactions energy: -1067.969 where: short stacking energy: -409.003 Base-Backbone interact. energy: 0.237 local terms energy: -446.329760 where: bonds (distance) C4'-P energy: -90.338 bonds (distance) P-C4' energy: -89.739 flat angles C4'-P-C4' energy: -93.051 flat angles P-C4'-P energy: -44.685 tors. eta vs tors. theta energy: -128.517 Dist. restrs. and SS energy: 22.971 (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: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -2121.841294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.841294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.576732 (E_RNA) where: Base-Base interactions energy: -1516.451 where: short stacking energy: -620.586 Base-Backbone interact. energy: 0.085 local terms energy: -609.210331 where: bonds (distance) C4'-P energy: -104.121 bonds (distance) P-C4' energy: -103.787 flat angles C4'-P-C4' energy: -121.218 flat angles P-C4'-P energy: -88.412 tors. eta vs tors. theta energy: -191.672 Dist. restrs. and SS energy: 3.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -2062.539776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.539776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.530586 (E_RNA) where: Base-Base interactions energy: -1471.044 where: short stacking energy: -611.244 Base-Backbone interact. energy: -1.518 local terms energy: -595.968263 where: bonds (distance) C4'-P energy: -91.044 bonds (distance) P-C4' energy: -99.204 flat angles C4'-P-C4' energy: -121.803 flat angles P-C4'-P energy: -96.939 tors. eta vs tors. theta energy: -186.978 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1985.313699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.313699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.960929 (E_RNA) where: Base-Base interactions energy: -1409.559 where: short stacking energy: -574.524 Base-Backbone interact. energy: -0.408 local terms energy: -580.994114 where: bonds (distance) C4'-P energy: -86.179 bonds (distance) P-C4' energy: -118.065 flat angles C4'-P-C4' energy: -115.093 flat angles P-C4'-P energy: -76.113 tors. eta vs tors. theta energy: -185.545 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -2008.986589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.986589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.651350 (E_RNA) where: Base-Base interactions energy: -1441.288 where: short stacking energy: -593.185 Base-Backbone interact. energy: 0.318 local terms energy: -571.681280 where: bonds (distance) C4'-P energy: -101.070 bonds (distance) P-C4' energy: -86.451 flat angles C4'-P-C4' energy: -120.105 flat angles P-C4'-P energy: -79.488 tors. eta vs tors. theta energy: -184.568 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1913.919148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.919148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.539379 (E_RNA) where: Base-Base interactions energy: -1360.855 where: short stacking energy: -533.649 Base-Backbone interact. energy: -1.171 local terms energy: -556.513792 where: bonds (distance) C4'-P energy: -88.150 bonds (distance) P-C4' energy: -104.035 flat angles C4'-P-C4' energy: -109.473 flat angles P-C4'-P energy: -77.797 tors. eta vs tors. theta energy: -177.058 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -1855.850115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.850115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.037415 (E_RNA) where: Base-Base interactions energy: -1325.872 where: short stacking energy: -523.927 Base-Backbone interact. energy: -1.429 local terms energy: -533.735814 where: bonds (distance) C4'-P energy: -99.017 bonds (distance) P-C4' energy: -84.132 flat angles C4'-P-C4' energy: -101.081 flat angles P-C4'-P energy: -73.904 tors. eta vs tors. theta energy: -175.601 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -1763.585283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.585283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.877965 (E_RNA) where: Base-Base interactions energy: -1275.489 where: short stacking energy: -496.993 Base-Backbone interact. energy: -1.256 local terms energy: -493.133431 where: bonds (distance) C4'-P energy: -79.784 bonds (distance) P-C4' energy: -83.538 flat angles C4'-P-C4' energy: -103.601 flat angles P-C4'-P energy: -71.897 tors. eta vs tors. theta energy: -154.313 Dist. restrs. and SS energy: 6.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -1690.275434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.275434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.916743 (E_RNA) where: Base-Base interactions energy: -1190.328 where: short stacking energy: -494.325 Base-Backbone interact. energy: -1.482 local terms energy: -516.106205 where: bonds (distance) C4'-P energy: -81.439 bonds (distance) P-C4' energy: -82.441 flat angles C4'-P-C4' energy: -114.406 flat angles P-C4'-P energy: -72.376 tors. eta vs tors. theta energy: -165.443 Dist. restrs. and SS energy: 17.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -1610.055876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.055876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.416327 (E_RNA) where: Base-Base interactions energy: -1159.292 where: short stacking energy: -484.421 Base-Backbone interact. energy: -1.285 local terms energy: -462.840052 where: bonds (distance) C4'-P energy: -76.534 bonds (distance) P-C4' energy: -83.889 flat angles C4'-P-C4' energy: -101.640 flat angles P-C4'-P energy: -54.331 tors. eta vs tors. theta energy: -146.446 Dist. restrs. and SS energy: 13.360 (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: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -1485.180650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.180650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1504.626283 (E_RNA) where: Base-Base interactions energy: -1075.853 where: short stacking energy: -422.117 Base-Backbone interact. energy: 0.044 local terms energy: -428.817234 where: bonds (distance) C4'-P energy: -79.629 bonds (distance) P-C4' energy: -80.041 flat angles C4'-P-C4' energy: -93.757 flat angles P-C4'-P energy: -50.049 tors. eta vs tors. theta energy: -125.341 Dist. restrs. and SS energy: 19.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -2121.595336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.595336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.678928 (E_RNA) where: Base-Base interactions energy: -1504.380 where: short stacking energy: -613.594 Base-Backbone interact. energy: -0.977 local terms energy: -620.322335 where: bonds (distance) C4'-P energy: -102.820 bonds (distance) P-C4' energy: -108.192 flat angles C4'-P-C4' energy: -131.333 flat angles P-C4'-P energy: -89.199 tors. eta vs tors. theta energy: -188.778 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -2067.332190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.332190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.760899 (E_RNA) where: Base-Base interactions energy: -1483.868 where: short stacking energy: -604.508 Base-Backbone interact. energy: -1.463 local terms energy: -586.430310 where: bonds (distance) C4'-P energy: -81.490 bonds (distance) P-C4' energy: -111.582 flat angles C4'-P-C4' energy: -118.842 flat angles P-C4'-P energy: -90.111 tors. eta vs tors. theta energy: -184.405 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -2018.699985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.699985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.959652 (E_RNA) where: Base-Base interactions energy: -1417.602 where: short stacking energy: -589.579 Base-Backbone interact. energy: 1.786 local terms energy: -609.143643 where: bonds (distance) C4'-P energy: -98.408 bonds (distance) P-C4' energy: -100.605 flat angles C4'-P-C4' energy: -126.316 flat angles P-C4'-P energy: -92.416 tors. eta vs tors. theta energy: -191.400 Dist. restrs. and SS energy: 6.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1977.921233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.921233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.679640 (E_RNA) where: Base-Base interactions energy: -1409.184 where: short stacking energy: -587.235 Base-Backbone interact. energy: -0.189 local terms energy: -572.307522 where: bonds (distance) C4'-P energy: -94.963 bonds (distance) P-C4' energy: -101.971 flat angles C4'-P-C4' energy: -115.307 flat angles P-C4'-P energy: -72.883 tors. eta vs tors. theta energy: -187.184 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1911.124820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.124820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.187425 (E_RNA) where: Base-Base interactions energy: -1366.937 where: short stacking energy: -547.870 Base-Backbone interact. energy: -1.820 local terms energy: -546.430851 where: bonds (distance) C4'-P energy: -94.013 bonds (distance) P-C4' energy: -93.661 flat angles C4'-P-C4' energy: -111.361 flat angles P-C4'-P energy: -76.379 tors. eta vs tors. theta energy: -171.017 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: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1858.500971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.500971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.031811 (E_RNA) where: Base-Base interactions energy: -1312.023 where: short stacking energy: -521.815 Base-Backbone interact. energy: -1.361 local terms energy: -550.648168 where: bonds (distance) C4'-P energy: -94.801 bonds (distance) P-C4' energy: -97.325 flat angles C4'-P-C4' energy: -119.915 flat angles P-C4'-P energy: -73.239 tors. eta vs tors. theta energy: -165.368 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -1741.729098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.729098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.383110 (E_RNA) where: Base-Base interactions energy: -1262.738 where: short stacking energy: -484.866 Base-Backbone interact. energy: -0.400 local terms energy: -486.245275 where: bonds (distance) C4'-P energy: -79.332 bonds (distance) P-C4' energy: -86.870 flat angles C4'-P-C4' energy: -105.232 flat angles P-C4'-P energy: -71.028 tors. eta vs tors. theta energy: -143.783 Dist. restrs. and SS energy: 7.654 (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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -1689.953301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.953301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.496526 (E_RNA) where: Base-Base interactions energy: -1216.224 where: short stacking energy: -488.064 Base-Backbone interact. energy: 1.436 local terms energy: -494.708500 where: bonds (distance) C4'-P energy: -91.193 bonds (distance) P-C4' energy: -81.337 flat angles C4'-P-C4' energy: -104.094 flat angles P-C4'-P energy: -70.588 tors. eta vs tors. theta energy: -147.497 Dist. restrs. and SS energy: 19.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -1647.329214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.329214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.502450 (E_RNA) where: Base-Base interactions energy: -1196.531 where: short stacking energy: -475.517 Base-Backbone interact. energy: 1.928 local terms energy: -463.900155 where: bonds (distance) C4'-P energy: -86.269 bonds (distance) P-C4' energy: -62.244 flat angles C4'-P-C4' energy: -106.359 flat angles P-C4'-P energy: -60.204 tors. eta vs tors. theta energy: -148.824 Dist. restrs. and SS energy: 11.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -1552.850643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.850643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.476710 (E_RNA) where: Base-Base interactions energy: -1140.842 where: short stacking energy: -455.324 Base-Backbone interact. energy: -0.649 local terms energy: -431.986202 where: bonds (distance) C4'-P energy: -58.685 bonds (distance) P-C4' energy: -74.922 flat angles C4'-P-C4' energy: -101.658 flat angles P-C4'-P energy: -55.134 tors. eta vs tors. theta energy: -141.589 Dist. restrs. and SS energy: 20.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -2107.962064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.962064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.910953 (E_RNA) where: Base-Base interactions energy: -1508.578 where: short stacking energy: -604.754 Base-Backbone interact. energy: 0.120 local terms energy: -603.452883 where: bonds (distance) C4'-P energy: -98.418 bonds (distance) P-C4' energy: -100.166 flat angles C4'-P-C4' energy: -120.808 flat angles P-C4'-P energy: -96.367 tors. eta vs tors. theta energy: -187.694 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: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -2090.478309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.478309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.705284 (E_RNA) where: Base-Base interactions energy: -1459.597 where: short stacking energy: -596.151 Base-Backbone interact. energy: -1.356 local terms energy: -633.752087 where: bonds (distance) C4'-P energy: -109.045 bonds (distance) P-C4' energy: -103.905 flat angles C4'-P-C4' energy: -127.609 flat angles P-C4'-P energy: -98.922 tors. eta vs tors. theta energy: -194.271 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1987.560550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.560550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.525747 (E_RNA) where: Base-Base interactions energy: -1383.836 where: short stacking energy: -574.804 Base-Backbone interact. energy: -1.436 local terms energy: -607.253652 where: bonds (distance) C4'-P energy: -100.885 bonds (distance) P-C4' energy: -99.482 flat angles C4'-P-C4' energy: -128.506 flat angles P-C4'-P energy: -95.265 tors. eta vs tors. theta energy: -183.115 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: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1959.430171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.430171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.666468 (E_RNA) where: Base-Base interactions energy: -1388.306 where: short stacking energy: -579.895 Base-Backbone interact. energy: -0.633 local terms energy: -574.727747 where: bonds (distance) C4'-P energy: -100.298 bonds (distance) P-C4' energy: -89.757 flat angles C4'-P-C4' energy: -120.649 flat angles P-C4'-P energy: -87.713 tors. eta vs tors. theta energy: -176.311 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -1959.508501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.508501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.834026 (E_RNA) where: Base-Base interactions energy: -1381.710 where: short stacking energy: -568.166 Base-Backbone interact. energy: -1.051 local terms energy: -582.073405 where: bonds (distance) C4'-P energy: -91.037 bonds (distance) P-C4' energy: -101.398 flat angles C4'-P-C4' energy: -124.354 flat angles P-C4'-P energy: -79.342 tors. eta vs tors. theta energy: -185.943 Dist. restrs. and SS energy: 5.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1786.710266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.710266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.704493 (E_RNA) where: Base-Base interactions energy: -1274.211 where: short stacking energy: -506.941 Base-Backbone interact. energy: 1.013 local terms energy: -518.506709 where: bonds (distance) C4'-P energy: -91.118 bonds (distance) P-C4' energy: -83.674 flat angles C4'-P-C4' energy: -115.519 flat angles P-C4'-P energy: -62.386 tors. eta vs tors. theta energy: -165.810 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: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -1866.788818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.788818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.609989 (E_RNA) where: Base-Base interactions energy: -1325.515 where: short stacking energy: -538.454 Base-Backbone interact. energy: -2.054 local terms energy: -544.040740 where: bonds (distance) C4'-P energy: -95.119 bonds (distance) P-C4' energy: -95.236 flat angles C4'-P-C4' energy: -109.068 flat angles P-C4'-P energy: -77.914 tors. eta vs tors. theta energy: -166.704 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -1705.802612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.802612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.889902 (E_RNA) where: Base-Base interactions energy: -1205.380 where: short stacking energy: -483.347 Base-Backbone interact. energy: 0.071 local terms energy: -511.580957 where: bonds (distance) C4'-P energy: -92.272 bonds (distance) P-C4' energy: -89.103 flat angles C4'-P-C4' energy: -106.990 flat angles P-C4'-P energy: -68.484 tors. eta vs tors. theta energy: -154.731 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: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -1595.376067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.376067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.797620 (E_RNA) where: Base-Base interactions energy: -1148.752 where: short stacking energy: -481.275 Base-Backbone interact. energy: -0.703 local terms energy: -460.342122 where: bonds (distance) C4'-P energy: -77.070 bonds (distance) P-C4' energy: -79.812 flat angles C4'-P-C4' energy: -103.961 flat angles P-C4'-P energy: -53.920 tors. eta vs tors. theta energy: -145.580 Dist. restrs. and SS energy: 14.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -1527.385601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.385601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.496078 (E_RNA) where: Base-Base interactions energy: -1116.085 where: short stacking energy: -442.985 Base-Backbone interact. energy: -0.731 local terms energy: -430.680519 where: bonds (distance) C4'-P energy: -82.224 bonds (distance) P-C4' energy: -76.498 flat angles C4'-P-C4' energy: -87.360 flat angles P-C4'-P energy: -51.986 tors. eta vs tors. theta energy: -132.612 Dist. restrs. and SS energy: 20.110 (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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -2121.851556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.851556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.968266 (E_RNA) where: Base-Base interactions energy: -1506.175 where: short stacking energy: -609.434 Base-Backbone interact. energy: -2.141 local terms energy: -617.652204 where: bonds (distance) C4'-P energy: -97.490 bonds (distance) P-C4' energy: -115.627 flat angles C4'-P-C4' energy: -122.516 flat angles P-C4'-P energy: -91.751 tors. eta vs tors. theta energy: -190.268 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: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -2079.668131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.668131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.463884 (E_RNA) where: Base-Base interactions energy: -1491.318 where: short stacking energy: -605.115 Base-Backbone interact. energy: 1.775 local terms energy: -593.920780 where: bonds (distance) C4'-P energy: -102.609 bonds (distance) P-C4' energy: -98.952 flat angles C4'-P-C4' energy: -127.433 flat angles P-C4'-P energy: -79.604 tors. eta vs tors. theta energy: -185.323 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -2022.893675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.893675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.718503 (E_RNA) where: Base-Base interactions energy: -1431.227 where: short stacking energy: -588.960 Base-Backbone interact. energy: -1.240 local terms energy: -595.251216 where: bonds (distance) C4'-P energy: -98.436 bonds (distance) P-C4' energy: -103.941 flat angles C4'-P-C4' energy: -120.767 flat angles P-C4'-P energy: -79.577 tors. eta vs tors. theta energy: -192.530 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: 4, replica: 3 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1984.504112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.504112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.244771 (E_RNA) where: Base-Base interactions energy: -1425.748 where: short stacking energy: -598.634 Base-Backbone interact. energy: 3.278 local terms energy: -566.774367 where: bonds (distance) C4'-P energy: -94.906 bonds (distance) P-C4' energy: -84.736 flat angles C4'-P-C4' energy: -121.571 flat angles P-C4'-P energy: -86.533 tors. eta vs tors. theta energy: -179.029 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1937.678470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.678470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.019961 (E_RNA) where: Base-Base interactions energy: -1356.463 where: short stacking energy: -557.248 Base-Backbone interact. energy: 1.606 local terms energy: -587.163069 where: bonds (distance) C4'-P energy: -108.022 bonds (distance) P-C4' energy: -107.283 flat angles C4'-P-C4' energy: -115.241 flat angles P-C4'-P energy: -74.114 tors. eta vs tors. theta energy: -182.504 Dist. restrs. and SS energy: 4.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1816.509619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.509619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.201298 (E_RNA) where: Base-Base interactions energy: -1311.629 where: short stacking energy: -509.389 Base-Backbone interact. energy: -0.410 local terms energy: -512.161542 where: bonds (distance) C4'-P energy: -95.630 bonds (distance) P-C4' energy: -88.697 flat angles C4'-P-C4' energy: -104.981 flat angles P-C4'-P energy: -70.175 tors. eta vs tors. theta energy: -152.679 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -1840.483926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.483926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.029294 (E_RNA) where: Base-Base interactions energy: -1320.490 where: short stacking energy: -545.782 Base-Backbone interact. energy: 0.131 local terms energy: -525.670211 where: bonds (distance) C4'-P energy: -79.276 bonds (distance) P-C4' energy: -91.759 flat angles C4'-P-C4' energy: -116.501 flat angles P-C4'-P energy: -63.482 tors. eta vs tors. theta energy: -174.652 Dist. restrs. and SS energy: 5.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -1635.797881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.797881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.406754 (E_RNA) where: Base-Base interactions energy: -1189.053 where: short stacking energy: -504.424 Base-Backbone interact. energy: -0.860 local terms energy: -461.493735 where: bonds (distance) C4'-P energy: -77.514 bonds (distance) P-C4' energy: -72.990 flat angles C4'-P-C4' energy: -94.600 flat angles P-C4'-P energy: -64.611 tors. eta vs tors. theta energy: -151.779 Dist. restrs. and SS energy: 15.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -1614.873444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.873444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.509408 (E_RNA) where: Base-Base interactions energy: -1178.521 where: short stacking energy: -466.574 Base-Backbone interact. energy: -0.043 local terms energy: -446.945271 where: bonds (distance) C4'-P energy: -72.382 bonds (distance) P-C4' energy: -89.247 flat angles C4'-P-C4' energy: -97.848 flat angles P-C4'-P energy: -51.859 tors. eta vs tors. theta energy: -135.610 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -1525.452785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.452785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1540.258374 (E_RNA) where: Base-Base interactions energy: -1126.066 where: short stacking energy: -450.693 Base-Backbone interact. energy: 0.138 local terms energy: -414.330533 where: bonds (distance) C4'-P energy: -55.298 bonds (distance) P-C4' energy: -79.598 flat angles C4'-P-C4' energy: -90.635 flat angles P-C4'-P energy: -57.917 tors. eta vs tors. theta energy: -130.883 Dist. restrs. and SS energy: 14.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -2116.490442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.490442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.942146 (E_RNA) where: Base-Base interactions energy: -1504.582 where: short stacking energy: -615.036 Base-Backbone interact. energy: -0.106 local terms energy: -616.253746 where: bonds (distance) C4'-P energy: -112.266 bonds (distance) P-C4' energy: -90.956 flat angles C4'-P-C4' energy: -128.237 flat angles P-C4'-P energy: -93.479 tors. eta vs tors. theta energy: -191.316 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: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -2079.296547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.296547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.432431 (E_RNA) where: Base-Base interactions energy: -1499.014 where: short stacking energy: -619.553 Base-Backbone interact. energy: 0.353 local terms energy: -584.772384 where: bonds (distance) C4'-P energy: -102.196 bonds (distance) P-C4' energy: -93.722 flat angles C4'-P-C4' energy: -118.729 flat angles P-C4'-P energy: -81.711 tors. eta vs tors. theta energy: -188.413 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -2023.060750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.060750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.720779 (E_RNA) where: Base-Base interactions energy: -1440.832 where: short stacking energy: -605.133 Base-Backbone interact. energy: -0.858 local terms energy: -588.030307 where: bonds (distance) C4'-P energy: -76.231 bonds (distance) P-C4' energy: -110.131 flat angles C4'-P-C4' energy: -125.886 flat angles P-C4'-P energy: -90.116 tors. eta vs tors. theta energy: -185.667 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1969.881345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.881345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.777985 (E_RNA) where: Base-Base interactions energy: -1397.406 where: short stacking energy: -563.178 Base-Backbone interact. energy: -1.102 local terms energy: -577.269896 where: bonds (distance) C4'-P energy: -92.802 bonds (distance) P-C4' energy: -102.987 flat angles C4'-P-C4' energy: -127.320 flat angles P-C4'-P energy: -73.704 tors. eta vs tors. theta energy: -180.456 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: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1961.805466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.805466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.857254 (E_RNA) where: Base-Base interactions energy: -1402.604 where: short stacking energy: -561.550 Base-Backbone interact. energy: -0.473 local terms energy: -563.779826 where: bonds (distance) C4'-P energy: -107.181 bonds (distance) P-C4' energy: -86.174 flat angles C4'-P-C4' energy: -114.224 flat angles P-C4'-P energy: -77.885 tors. eta vs tors. theta energy: -178.316 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1850.108459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.108459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.802754 (E_RNA) where: Base-Base interactions energy: -1338.200 where: short stacking energy: -555.158 Base-Backbone interact. energy: -0.677 local terms energy: -515.924912 where: bonds (distance) C4'-P energy: -83.310 bonds (distance) P-C4' energy: -87.333 flat angles C4'-P-C4' energy: -100.414 flat angles P-C4'-P energy: -69.667 tors. eta vs tors. theta energy: -175.201 Dist. restrs. and SS energy: 4.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -1865.299082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.299082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.797992 (E_RNA) where: Base-Base interactions energy: -1340.417 where: short stacking energy: -541.300 Base-Backbone interact. energy: -1.514 local terms energy: -527.866626 where: bonds (distance) C4'-P energy: -80.842 bonds (distance) P-C4' energy: -84.003 flat angles C4'-P-C4' energy: -104.925 flat angles P-C4'-P energy: -82.722 tors. eta vs tors. theta energy: -175.374 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -1661.296608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.296608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.333455 (E_RNA) where: Base-Base interactions energy: -1189.756 where: short stacking energy: -480.613 Base-Backbone interact. energy: 5.409 local terms energy: -501.985862 where: bonds (distance) C4'-P energy: -84.263 bonds (distance) P-C4' energy: -85.155 flat angles C4'-P-C4' energy: -108.057 flat angles P-C4'-P energy: -74.354 tors. eta vs tors. theta energy: -150.156 Dist. restrs. and SS energy: 25.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -1625.654420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.654420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.140881 (E_RNA) where: Base-Base interactions energy: -1176.578 where: short stacking energy: -455.803 Base-Backbone interact. energy: 0.455 local terms energy: -461.017485 where: bonds (distance) C4'-P energy: -74.135 bonds (distance) P-C4' energy: -87.916 flat angles C4'-P-C4' energy: -107.181 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -139.486 Dist. restrs. and SS energy: 11.486 (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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -1529.487648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.487648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.543102 (E_RNA) where: Base-Base interactions energy: -1112.526 where: short stacking energy: -446.797 Base-Backbone interact. energy: 0.544 local terms energy: -434.561828 where: bonds (distance) C4'-P energy: -87.113 bonds (distance) P-C4' energy: -75.205 flat angles C4'-P-C4' energy: -89.600 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -134.112 Dist. restrs. and SS energy: 17.055 (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: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -2120.309712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.309712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.481307 (E_RNA) where: Base-Base interactions energy: -1503.143 where: short stacking energy: -621.853 Base-Backbone interact. energy: -1.891 local terms energy: -619.446962 where: bonds (distance) C4'-P energy: -101.218 bonds (distance) P-C4' energy: -102.784 flat angles C4'-P-C4' energy: -127.999 flat angles P-C4'-P energy: -94.246 tors. eta vs tors. theta energy: -193.199 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -2087.152652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.152652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.097374 (E_RNA) where: Base-Base interactions energy: -1474.067 where: short stacking energy: -600.858 Base-Backbone interact. energy: -2.007 local terms energy: -618.023215 where: bonds (distance) C4'-P energy: -103.563 bonds (distance) P-C4' energy: -108.257 flat angles C4'-P-C4' energy: -129.977 flat angles P-C4'-P energy: -89.541 tors. eta vs tors. theta energy: -186.686 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -2016.722530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.722530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.656214 (E_RNA) where: Base-Base interactions energy: -1440.364 where: short stacking energy: -594.592 Base-Backbone interact. energy: -1.189 local terms energy: -584.102796 where: bonds (distance) C4'-P energy: -98.670 bonds (distance) P-C4' energy: -103.046 flat angles C4'-P-C4' energy: -125.675 flat angles P-C4'-P energy: -79.069 tors. eta vs tors. theta energy: -177.642 Dist. restrs. and SS energy: 8.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1976.412229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.412229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.970292 (E_RNA) where: Base-Base interactions energy: -1413.095 where: short stacking energy: -567.359 Base-Backbone interact. energy: 0.699 local terms energy: -567.574533 where: bonds (distance) C4'-P energy: -91.745 bonds (distance) P-C4' energy: -97.632 flat angles C4'-P-C4' energy: -116.357 flat angles P-C4'-P energy: -78.020 tors. eta vs tors. theta energy: -183.821 Dist. restrs. and SS energy: 3.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1963.388074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.388074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.133822 (E_RNA) where: Base-Base interactions energy: -1376.579 where: short stacking energy: -564.935 Base-Backbone interact. energy: -0.797 local terms energy: -590.757596 where: bonds (distance) C4'-P energy: -94.952 bonds (distance) P-C4' energy: -98.734 flat angles C4'-P-C4' energy: -118.100 flat angles P-C4'-P energy: -88.581 tors. eta vs tors. theta energy: -190.391 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -1838.194122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.194122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.121642 (E_RNA) where: Base-Base interactions energy: -1337.151 where: short stacking energy: -557.924 Base-Backbone interact. energy: -0.974 local terms energy: -507.996365 where: bonds (distance) C4'-P energy: -77.682 bonds (distance) P-C4' energy: -83.755 flat angles C4'-P-C4' energy: -103.126 flat angles P-C4'-P energy: -76.648 tors. eta vs tors. theta energy: -166.786 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -1841.370781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.370781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.231801 (E_RNA) where: Base-Base interactions energy: -1328.181 where: short stacking energy: -532.772 Base-Backbone interact. energy: -2.183 local terms energy: -515.868630 where: bonds (distance) C4'-P energy: -88.477 bonds (distance) P-C4' energy: -86.558 flat angles C4'-P-C4' energy: -98.593 flat angles P-C4'-P energy: -73.888 tors. eta vs tors. theta energy: -168.352 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -1668.019187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.019187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.019571 (E_RNA) where: Base-Base interactions energy: -1208.431 where: short stacking energy: -495.941 Base-Backbone interact. energy: 1.800 local terms energy: -477.388822 where: bonds (distance) C4'-P energy: -86.768 bonds (distance) P-C4' energy: -73.675 flat angles C4'-P-C4' energy: -101.507 flat angles P-C4'-P energy: -66.581 tors. eta vs tors. theta energy: -148.858 Dist. restrs. and SS energy: 16.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -1577.271710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.271710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.592627 (E_RNA) where: Base-Base interactions energy: -1148.052 where: short stacking energy: -442.070 Base-Backbone interact. energy: -1.736 local terms energy: -446.805077 where: bonds (distance) C4'-P energy: -74.714 bonds (distance) P-C4' energy: -83.455 flat angles C4'-P-C4' energy: -94.951 flat angles P-C4'-P energy: -65.351 tors. eta vs tors. theta energy: -128.334 Dist. restrs. and SS energy: 19.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -1531.669028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.669028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.502614 (E_RNA) where: Base-Base interactions energy: -1110.244 where: short stacking energy: -439.926 Base-Backbone interact. energy: -1.526 local terms energy: -441.732800 where: bonds (distance) C4'-P energy: -82.343 bonds (distance) P-C4' energy: -81.044 flat angles C4'-P-C4' energy: -91.417 flat angles P-C4'-P energy: -64.730 tors. eta vs tors. theta energy: -122.199 Dist. restrs. and SS energy: 21.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -2117.824961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.824961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.084372 (E_RNA) where: Base-Base interactions energy: -1502.526 where: short stacking energy: -602.901 Base-Backbone interact. energy: 0.266 local terms energy: -618.824767 where: bonds (distance) C4'-P energy: -106.879 bonds (distance) P-C4' energy: -102.386 flat angles C4'-P-C4' energy: -128.640 flat angles P-C4'-P energy: -94.389 tors. eta vs tors. theta energy: -186.531 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -2087.188267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.188267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.574211 (E_RNA) where: Base-Base interactions energy: -1501.518 where: short stacking energy: -614.513 Base-Backbone interact. energy: -1.786 local terms energy: -590.270119 where: bonds (distance) C4'-P energy: -97.843 bonds (distance) P-C4' energy: -104.526 flat angles C4'-P-C4' energy: -118.892 flat angles P-C4'-P energy: -82.688 tors. eta vs tors. theta energy: -186.321 Dist. restrs. and SS energy: 6.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1988.565082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.565082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.270993 (E_RNA) where: Base-Base interactions energy: -1408.364 where: short stacking energy: -589.846 Base-Backbone interact. energy: 0.777 local terms energy: -585.683898 where: bonds (distance) C4'-P energy: -92.381 bonds (distance) P-C4' energy: -97.601 flat angles C4'-P-C4' energy: -121.623 flat angles P-C4'-P energy: -82.534 tors. eta vs tors. theta energy: -191.545 Dist. restrs. and SS energy: 4.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1989.132813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.132813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.287245 (E_RNA) where: Base-Base interactions energy: -1409.816 where: short stacking energy: -589.554 Base-Backbone interact. energy: -1.306 local terms energy: -584.165702 where: bonds (distance) C4'-P energy: -112.346 bonds (distance) P-C4' energy: -79.190 flat angles C4'-P-C4' energy: -121.315 flat angles P-C4'-P energy: -85.670 tors. eta vs tors. theta energy: -185.645 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1923.615409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.615409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.286785 (E_RNA) where: Base-Base interactions energy: -1373.699 where: short stacking energy: -565.839 Base-Backbone interact. energy: -0.196 local terms energy: -556.391550 where: bonds (distance) C4'-P energy: -100.541 bonds (distance) P-C4' energy: -87.134 flat angles C4'-P-C4' energy: -118.167 flat angles P-C4'-P energy: -71.969 tors. eta vs tors. theta energy: -178.580 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -1858.277318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.277318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.292466 (E_RNA) where: Base-Base interactions energy: -1340.398 where: short stacking energy: -538.038 Base-Backbone interact. energy: -1.868 local terms energy: -522.026547 where: bonds (distance) C4'-P energy: -88.984 bonds (distance) P-C4' energy: -72.074 flat angles C4'-P-C4' energy: -112.032 flat angles P-C4'-P energy: -85.504 tors. eta vs tors. theta energy: -163.433 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -1822.367848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.367848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.379353 (E_RNA) where: Base-Base interactions energy: -1298.605 where: short stacking energy: -533.496 Base-Backbone interact. energy: -1.190 local terms energy: -527.584815 where: bonds (distance) C4'-P energy: -88.291 bonds (distance) P-C4' energy: -98.886 flat angles C4'-P-C4' energy: -112.352 flat angles P-C4'-P energy: -57.008 tors. eta vs tors. theta energy: -171.048 Dist. restrs. and SS energy: 5.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -1675.775377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.775377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.885076 (E_RNA) where: Base-Base interactions energy: -1197.382 where: short stacking energy: -496.847 Base-Backbone interact. energy: -0.303 local terms energy: -492.199729 where: bonds (distance) C4'-P energy: -95.579 bonds (distance) P-C4' energy: -87.237 flat angles C4'-P-C4' energy: -107.401 flat angles P-C4'-P energy: -57.736 tors. eta vs tors. theta energy: -144.247 Dist. restrs. and SS energy: 14.110 (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: 6 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -1645.506849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.506849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.890032 (E_RNA) where: Base-Base interactions energy: -1177.982 where: short stacking energy: -462.141 Base-Backbone interact. energy: -0.849 local terms energy: -476.059005 where: bonds (distance) C4'-P energy: -77.335 bonds (distance) P-C4' energy: -95.728 flat angles C4'-P-C4' energy: -101.701 flat angles P-C4'-P energy: -58.489 tors. eta vs tors. theta energy: -142.806 Dist. restrs. and SS energy: 9.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -1533.664956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.664956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.036442 (E_RNA) where: Base-Base interactions energy: -1137.076 where: short stacking energy: -468.355 Base-Backbone interact. energy: -0.488 local terms energy: -411.472792 where: bonds (distance) C4'-P energy: -73.710 bonds (distance) P-C4' energy: -55.573 flat angles C4'-P-C4' energy: -95.438 flat angles P-C4'-P energy: -55.872 tors. eta vs tors. theta energy: -130.880 Dist. restrs. and SS energy: 15.371 (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: 5 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -2120.227440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.227440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.381664 (E_RNA) where: Base-Base interactions energy: -1496.881 where: short stacking energy: -619.355 Base-Backbone interact. energy: -1.110 local terms energy: -627.390661 where: bonds (distance) C4'-P energy: -107.408 bonds (distance) P-C4' energy: -108.560 flat angles C4'-P-C4' energy: -132.864 flat angles P-C4'-P energy: -86.835 tors. eta vs tors. theta energy: -191.723 Dist. restrs. and SS energy: 5.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -2071.805570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.805570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.781318 (E_RNA) where: Base-Base interactions energy: -1482.831 where: short stacking energy: -588.097 Base-Backbone interact. energy: -1.714 local terms energy: -591.235868 where: bonds (distance) C4'-P energy: -98.167 bonds (distance) P-C4' energy: -101.392 flat angles C4'-P-C4' energy: -125.365 flat angles P-C4'-P energy: -82.300 tors. eta vs tors. theta energy: -184.013 Dist. restrs. and SS energy: 3.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1999.827928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.827928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.788197 (E_RNA) where: Base-Base interactions energy: -1443.061 where: short stacking energy: -578.278 Base-Backbone interact. energy: -0.216 local terms energy: -561.511045 where: bonds (distance) C4'-P energy: -87.441 bonds (distance) P-C4' energy: -104.264 flat angles C4'-P-C4' energy: -109.301 flat angles P-C4'-P energy: -81.065 tors. eta vs tors. theta energy: -179.440 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1985.043887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.043887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.883375 (E_RNA) where: Base-Base interactions energy: -1398.132 where: short stacking energy: -566.969 Base-Backbone interact. energy: -0.835 local terms energy: -591.916782 where: bonds (distance) C4'-P energy: -98.986 bonds (distance) P-C4' energy: -110.075 flat angles C4'-P-C4' energy: -114.243 flat angles P-C4'-P energy: -85.951 tors. eta vs tors. theta energy: -182.661 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -1951.969738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.969738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.002847 (E_RNA) where: Base-Base interactions energy: -1400.691 where: short stacking energy: -582.770 Base-Backbone interact. energy: 1.751 local terms energy: -563.062843 where: bonds (distance) C4'-P energy: -86.374 bonds (distance) P-C4' energy: -101.989 flat angles C4'-P-C4' energy: -115.391 flat angles P-C4'-P energy: -82.473 tors. eta vs tors. theta energy: -176.836 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: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1854.353354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.353354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.199397 (E_RNA) where: Base-Base interactions energy: -1325.074 where: short stacking energy: -536.491 Base-Backbone interact. energy: 0.503 local terms energy: -542.629163 where: bonds (distance) C4'-P energy: -88.486 bonds (distance) P-C4' energy: -95.406 flat angles C4'-P-C4' energy: -117.096 flat angles P-C4'-P energy: -71.472 tors. eta vs tors. theta energy: -170.169 Dist. restrs. and SS energy: 12.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -1837.536116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.536116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.460011 (E_RNA) where: Base-Base interactions energy: -1327.532 where: short stacking energy: -547.261 Base-Backbone interact. energy: -0.180 local terms energy: -516.748033 where: bonds (distance) C4'-P energy: -82.208 bonds (distance) P-C4' energy: -77.730 flat angles C4'-P-C4' energy: -110.643 flat angles P-C4'-P energy: -77.100 tors. eta vs tors. theta energy: -169.066 Dist. restrs. and SS energy: 6.924 (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: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -1694.853310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.853310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.061498 (E_RNA) where: Base-Base interactions energy: -1219.070 where: short stacking energy: -490.681 Base-Backbone interact. energy: -0.660 local terms energy: -489.331299 where: bonds (distance) C4'-P energy: -95.858 bonds (distance) P-C4' energy: -82.499 flat angles C4'-P-C4' energy: -99.312 flat angles P-C4'-P energy: -67.568 tors. eta vs tors. theta energy: -144.095 Dist. restrs. and SS energy: 14.208 (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: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -1622.428429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.428429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.028131 (E_RNA) where: Base-Base interactions energy: -1183.846 where: short stacking energy: -469.616 Base-Backbone interact. energy: -1.774 local terms energy: -454.407752 where: bonds (distance) C4'-P energy: -76.668 bonds (distance) P-C4' energy: -79.534 flat angles C4'-P-C4' energy: -97.113 flat angles P-C4'-P energy: -56.527 tors. eta vs tors. theta energy: -144.566 Dist. restrs. and SS energy: 17.600 (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: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -1552.180954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1552.180954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.882922 (E_RNA) where: Base-Base interactions energy: -1130.838 where: short stacking energy: -453.903 Base-Backbone interact. energy: -2.105 local terms energy: -439.940378 where: bonds (distance) C4'-P energy: -86.420 bonds (distance) P-C4' energy: -70.778 flat angles C4'-P-C4' energy: -91.398 flat angles P-C4'-P energy: -58.764 tors. eta vs tors. theta energy: -132.580 Dist. restrs. and SS energy: 20.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -2077.082763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.082763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.718333 (E_RNA) where: Base-Base interactions energy: -1469.407 where: short stacking energy: -602.822 Base-Backbone interact. energy: -2.440 local terms energy: -609.871678 where: bonds (distance) C4'-P energy: -109.775 bonds (distance) P-C4' energy: -99.102 flat angles C4'-P-C4' energy: -133.530 flat angles P-C4'-P energy: -79.077 tors. eta vs tors. theta energy: -188.388 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -2098.205453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.205453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.289483 (E_RNA) where: Base-Base interactions energy: -1487.297 where: short stacking energy: -608.151 Base-Backbone interact. energy: -2.061 local terms energy: -612.931599 where: bonds (distance) C4'-P energy: -109.185 bonds (distance) P-C4' energy: -107.344 flat angles C4'-P-C4' energy: -127.946 flat angles P-C4'-P energy: -81.707 tors. eta vs tors. theta energy: -186.750 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -2033.658681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.658681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.257745 (E_RNA) where: Base-Base interactions energy: -1433.822 where: short stacking energy: -584.391 Base-Backbone interact. energy: 1.092 local terms energy: -606.527726 where: bonds (distance) C4'-P energy: -118.205 bonds (distance) P-C4' energy: -94.702 flat angles C4'-P-C4' energy: -125.796 flat angles P-C4'-P energy: -82.315 tors. eta vs tors. theta energy: -185.510 Dist. restrs. and SS energy: 5.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -2003.917837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.917837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.355042 (E_RNA) where: Base-Base interactions energy: -1433.341 where: short stacking energy: -582.826 Base-Backbone interact. energy: -0.460 local terms energy: -575.554098 where: bonds (distance) C4'-P energy: -97.181 bonds (distance) P-C4' energy: -105.630 flat angles C4'-P-C4' energy: -109.058 flat angles P-C4'-P energy: -80.911 tors. eta vs tors. theta energy: -182.774 Dist. restrs. and SS energy: 5.437 (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: 135 Temperature: 1.100000 Total energy: -1945.773472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.773472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.335774 (E_RNA) where: Base-Base interactions energy: -1420.975 where: short stacking energy: -591.604 Base-Backbone interact. energy: 3.086 local terms energy: -532.446408 where: bonds (distance) C4'-P energy: -80.726 bonds (distance) P-C4' energy: -76.916 flat angles C4'-P-C4' energy: -128.028 flat angles P-C4'-P energy: -64.264 tors. eta vs tors. theta energy: -182.513 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: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -1890.080670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.080670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.680788 (E_RNA) where: Base-Base interactions energy: -1335.766 where: short stacking energy: -544.234 Base-Backbone interact. energy: -0.693 local terms energy: -560.221815 where: bonds (distance) C4'-P energy: -98.763 bonds (distance) P-C4' energy: -90.864 flat angles C4'-P-C4' energy: -111.859 flat angles P-C4'-P energy: -77.344 tors. eta vs tors. theta energy: -181.391 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -1802.352405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.352405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.142178 (E_RNA) where: Base-Base interactions energy: -1290.735 where: short stacking energy: -515.988 Base-Backbone interact. energy: -1.147 local terms energy: -515.260255 where: bonds (distance) C4'-P energy: -82.917 bonds (distance) P-C4' energy: -81.290 flat angles C4'-P-C4' energy: -115.500 flat angles P-C4'-P energy: -70.644 tors. eta vs tors. theta energy: -164.910 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -1674.179552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.179552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.394663 (E_RNA) where: Base-Base interactions energy: -1212.225 where: short stacking energy: -473.266 Base-Backbone interact. energy: -0.055 local terms energy: -477.114827 where: bonds (distance) C4'-P energy: -76.073 bonds (distance) P-C4' energy: -86.235 flat angles C4'-P-C4' energy: -102.711 flat angles P-C4'-P energy: -62.668 tors. eta vs tors. theta energy: -149.429 Dist. restrs. and SS energy: 15.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -1595.060514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.060514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.365538 (E_RNA) where: Base-Base interactions energy: -1141.373 where: short stacking energy: -455.167 Base-Backbone interact. energy: 0.231 local terms energy: -470.223733 where: bonds (distance) C4'-P energy: -70.155 bonds (distance) P-C4' energy: -84.855 flat angles C4'-P-C4' energy: -111.157 flat angles P-C4'-P energy: -74.322 tors. eta vs tors. theta energy: -129.735 Dist. restrs. and SS energy: 16.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -1562.140976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.140976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.468092 (E_RNA) where: Base-Base interactions energy: -1117.577 where: short stacking energy: -430.253 Base-Backbone interact. energy: 0.972 local terms energy: -460.863669 where: bonds (distance) C4'-P energy: -85.899 bonds (distance) P-C4' energy: -69.693 flat angles C4'-P-C4' energy: -99.349 flat angles P-C4'-P energy: -58.223 tors. eta vs tors. theta energy: -147.700 Dist. restrs. and SS energy: 15.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -2077.109739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.109739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.587666 (E_RNA) where: Base-Base interactions energy: -1446.643 where: short stacking energy: -599.129 Base-Backbone interact. energy: -0.688 local terms energy: -633.256442 where: bonds (distance) C4'-P energy: -111.762 bonds (distance) P-C4' energy: -107.175 flat angles C4'-P-C4' energy: -129.425 flat angles P-C4'-P energy: -90.447 tors. eta vs tors. theta energy: -194.448 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -2046.093810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.093810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.791784 (E_RNA) where: Base-Base interactions energy: -1457.506 where: short stacking energy: -596.055 Base-Backbone interact. energy: -0.963 local terms energy: -591.323255 where: bonds (distance) C4'-P energy: -99.748 bonds (distance) P-C4' energy: -98.908 flat angles C4'-P-C4' energy: -125.840 flat angles P-C4'-P energy: -80.758 tors. eta vs tors. theta energy: -186.069 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: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -2038.561506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.561506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.681856 (E_RNA) where: Base-Base interactions energy: -1458.513 where: short stacking energy: -599.892 Base-Backbone interact. energy: -2.425 local terms energy: -582.743712 where: bonds (distance) C4'-P energy: -91.156 bonds (distance) P-C4' energy: -99.242 flat angles C4'-P-C4' energy: -120.971 flat angles P-C4'-P energy: -85.858 tors. eta vs tors. theta energy: -185.517 Dist. restrs. and SS energy: 5.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -1951.553853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.553853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.459093 (E_RNA) where: Base-Base interactions energy: -1393.314 where: short stacking energy: -566.188 Base-Backbone interact. energy: 3.614 local terms energy: -566.759523 where: bonds (distance) C4'-P energy: -91.024 bonds (distance) P-C4' energy: -99.315 flat angles C4'-P-C4' energy: -115.186 flat angles P-C4'-P energy: -80.895 tors. eta vs tors. theta energy: -180.340 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1948.747324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.747324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.293451 (E_RNA) where: Base-Base interactions energy: -1379.580 where: short stacking energy: -582.165 Base-Backbone interact. energy: 1.670 local terms energy: -575.383614 where: bonds (distance) C4'-P energy: -90.546 bonds (distance) P-C4' energy: -97.948 flat angles C4'-P-C4' energy: -118.208 flat angles P-C4'-P energy: -81.211 tors. eta vs tors. theta energy: -187.471 Dist. restrs. and SS energy: 4.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1918.829123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.829123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.095626 (E_RNA) where: Base-Base interactions energy: -1346.587 where: short stacking energy: -554.670 Base-Backbone interact. energy: -0.388 local terms energy: -577.120476 where: bonds (distance) C4'-P energy: -90.914 bonds (distance) P-C4' energy: -99.269 flat angles C4'-P-C4' energy: -122.171 flat angles P-C4'-P energy: -78.662 tors. eta vs tors. theta energy: -186.104 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: 7, replica: 4 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -1852.430313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.430313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.789601 (E_RNA) where: Base-Base interactions energy: -1346.411 where: short stacking energy: -552.936 Base-Backbone interact. energy: 0.549 local terms energy: -511.927375 where: bonds (distance) C4'-P energy: -83.374 bonds (distance) P-C4' energy: -76.207 flat angles C4'-P-C4' energy: -107.336 flat angles P-C4'-P energy: -72.717 tors. eta vs tors. theta energy: -172.293 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -1666.676310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.676310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.532202 (E_RNA) where: Base-Base interactions energy: -1195.296 where: short stacking energy: -468.699 Base-Backbone interact. energy: 1.355 local terms energy: -488.591420 where: bonds (distance) C4'-P energy: -84.246 bonds (distance) P-C4' energy: -86.366 flat angles C4'-P-C4' energy: -105.299 flat angles P-C4'-P energy: -63.718 tors. eta vs tors. theta energy: -148.962 Dist. restrs. and SS energy: 15.856 (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: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -1578.420386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1578.420386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.114816 (E_RNA) where: Base-Base interactions energy: -1149.977 where: short stacking energy: -461.824 Base-Backbone interact. energy: 0.924 local terms energy: -449.062010 where: bonds (distance) C4'-P energy: -66.232 bonds (distance) P-C4' energy: -91.518 flat angles C4'-P-C4' energy: -99.040 flat angles P-C4'-P energy: -49.225 tors. eta vs tors. theta energy: -143.047 Dist. restrs. and SS energy: 19.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -1553.358223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.358223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.047635 (E_RNA) where: Base-Base interactions energy: -1142.932 where: short stacking energy: -448.262 Base-Backbone interact. energy: 4.819 local terms energy: -439.934666 where: bonds (distance) C4'-P energy: -75.391 bonds (distance) P-C4' energy: -78.019 flat angles C4'-P-C4' energy: -96.331 flat angles P-C4'-P energy: -56.736 tors. eta vs tors. theta energy: -133.458 Dist. restrs. and SS energy: 24.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -2086.474874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.474874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.868700 (E_RNA) where: Base-Base interactions energy: -1468.456 where: short stacking energy: -597.977 Base-Backbone interact. energy: 1.577 local terms energy: -623.989602 where: bonds (distance) C4'-P energy: -103.910 bonds (distance) P-C4' energy: -106.233 flat angles C4'-P-C4' energy: -126.190 flat angles P-C4'-P energy: -96.693 tors. eta vs tors. theta energy: -190.964 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -2071.494447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.494447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.811693 (E_RNA) where: Base-Base interactions energy: -1458.416 where: short stacking energy: -596.712 Base-Backbone interact. energy: -0.438 local terms energy: -616.957485 where: bonds (distance) C4'-P energy: -109.697 bonds (distance) P-C4' energy: -106.142 flat angles C4'-P-C4' energy: -123.965 flat angles P-C4'-P energy: -84.376 tors. eta vs tors. theta energy: -192.778 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -2043.662462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.662462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.591462 (E_RNA) where: Base-Base interactions energy: -1448.288 where: short stacking energy: -564.350 Base-Backbone interact. energy: -1.958 local terms energy: -597.345817 where: bonds (distance) C4'-P energy: -91.989 bonds (distance) P-C4' energy: -106.948 flat angles C4'-P-C4' energy: -123.796 flat angles P-C4'-P energy: -90.022 tors. eta vs tors. theta energy: -184.591 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1969.362441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.362441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.989016 (E_RNA) where: Base-Base interactions energy: -1392.810 where: short stacking energy: -570.446 Base-Backbone interact. energy: -0.466 local terms energy: -581.713115 where: bonds (distance) C4'-P energy: -88.527 bonds (distance) P-C4' energy: -107.499 flat angles C4'-P-C4' energy: -123.069 flat angles P-C4'-P energy: -79.697 tors. eta vs tors. theta energy: -182.921 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1934.859523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.859523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.359797 (E_RNA) where: Base-Base interactions energy: -1373.397 where: short stacking energy: -553.461 Base-Backbone interact. energy: -1.709 local terms energy: -564.253152 where: bonds (distance) C4'-P energy: -91.648 bonds (distance) P-C4' energy: -100.739 flat angles C4'-P-C4' energy: -109.638 flat angles P-C4'-P energy: -81.606 tors. eta vs tors. theta energy: -180.622 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -1893.420078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.420078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.139379 (E_RNA) where: Base-Base interactions energy: -1325.668 where: short stacking energy: -526.551 Base-Backbone interact. energy: -1.804 local terms energy: -570.667555 where: bonds (distance) C4'-P energy: -101.318 bonds (distance) P-C4' energy: -102.984 flat angles C4'-P-C4' energy: -112.189 flat angles P-C4'-P energy: -83.904 tors. eta vs tors. theta energy: -170.272 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1810.304396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.304396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.262511 (E_RNA) where: Base-Base interactions energy: -1282.491 where: short stacking energy: -524.485 Base-Backbone interact. energy: 0.079 local terms energy: -532.850430 where: bonds (distance) C4'-P energy: -91.408 bonds (distance) P-C4' energy: -87.225 flat angles C4'-P-C4' energy: -112.979 flat angles P-C4'-P energy: -76.430 tors. eta vs tors. theta energy: -164.808 Dist. restrs. and SS energy: 4.958 (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: 6 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -1652.672391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.672391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.431408 (E_RNA) where: Base-Base interactions energy: -1188.907 where: short stacking energy: -484.367 Base-Backbone interact. energy: -0.318 local terms energy: -480.206557 where: bonds (distance) C4'-P energy: -79.830 bonds (distance) P-C4' energy: -80.428 flat angles C4'-P-C4' energy: -103.663 flat angles P-C4'-P energy: -63.621 tors. eta vs tors. theta energy: -152.664 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: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -1621.984456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.984456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.488580 (E_RNA) where: Base-Base interactions energy: -1176.383 where: short stacking energy: -470.470 Base-Backbone interact. energy: -1.089 local terms energy: -455.016575 where: bonds (distance) C4'-P energy: -73.951 bonds (distance) P-C4' energy: -72.462 flat angles C4'-P-C4' energy: -99.537 flat angles P-C4'-P energy: -61.445 tors. eta vs tors. theta energy: -147.621 Dist. restrs. and SS energy: 10.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -1573.424746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.424746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.815265 (E_RNA) where: Base-Base interactions energy: -1134.195 where: short stacking energy: -452.649 Base-Backbone interact. energy: -0.270 local terms energy: -448.350433 where: bonds (distance) C4'-P energy: -82.663 bonds (distance) P-C4' energy: -78.439 flat angles C4'-P-C4' energy: -98.164 flat angles P-C4'-P energy: -53.768 tors. eta vs tors. theta energy: -135.316 Dist. restrs. and SS energy: 9.391 (S_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: 138 Temperature: 0.900000 Total energy: -2066.891294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.891294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.297376 (E_RNA) where: Base-Base interactions energy: -1470.622 where: short stacking energy: -600.689 Base-Backbone interact. energy: -1.348 local terms energy: -599.327491 where: bonds (distance) C4'-P energy: -111.396 bonds (distance) P-C4' energy: -100.306 flat angles C4'-P-C4' energy: -122.957 flat angles P-C4'-P energy: -80.545 tors. eta vs tors. theta energy: -184.123 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -2094.939235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.939235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.575096 (E_RNA) where: Base-Base interactions energy: -1499.180 where: short stacking energy: -601.512 Base-Backbone interact. energy: -0.313 local terms energy: -600.082535 where: bonds (distance) C4'-P energy: -102.936 bonds (distance) P-C4' energy: -86.940 flat angles C4'-P-C4' energy: -133.527 flat angles P-C4'-P energy: -88.694 tors. eta vs tors. theta energy: -187.985 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -2024.861878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.861878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.578049 (E_RNA) where: Base-Base interactions energy: -1432.674 where: short stacking energy: -593.424 Base-Backbone interact. energy: -0.446 local terms energy: -595.457918 where: bonds (distance) C4'-P energy: -95.650 bonds (distance) P-C4' energy: -100.715 flat angles C4'-P-C4' energy: -124.123 flat angles P-C4'-P energy: -85.419 tors. eta vs tors. theta energy: -189.551 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1978.650392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.650392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.279504 (E_RNA) where: Base-Base interactions energy: -1423.285 where: short stacking energy: -576.711 Base-Backbone interact. energy: 0.770 local terms energy: -561.764752 where: bonds (distance) C4'-P energy: -97.609 bonds (distance) P-C4' energy: -89.659 flat angles C4'-P-C4' energy: -116.233 flat angles P-C4'-P energy: -72.744 tors. eta vs tors. theta energy: -185.521 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -1911.136203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.136203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.571427 (E_RNA) where: Base-Base interactions energy: -1332.934 where: short stacking energy: -549.570 Base-Backbone interact. energy: -1.537 local terms energy: -584.100349 where: bonds (distance) C4'-P energy: -103.525 bonds (distance) P-C4' energy: -99.629 flat angles C4'-P-C4' energy: -119.364 flat angles P-C4'-P energy: -85.690 tors. eta vs tors. theta energy: -175.892 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: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -1882.306775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.306775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.724874 (E_RNA) where: Base-Base interactions energy: -1349.457 where: short stacking energy: -538.094 Base-Backbone interact. energy: -1.470 local terms energy: -538.797668 where: bonds (distance) C4'-P energy: -92.707 bonds (distance) P-C4' energy: -83.708 flat angles C4'-P-C4' energy: -108.364 flat angles P-C4'-P energy: -81.217 tors. eta vs tors. theta energy: -172.802 Dist. restrs. and SS energy: 7.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -1785.349781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.349781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.886275 (E_RNA) where: Base-Base interactions energy: -1268.342 where: short stacking energy: -510.675 Base-Backbone interact. energy: -0.826 local terms energy: -522.718217 where: bonds (distance) C4'-P energy: -86.739 bonds (distance) P-C4' energy: -100.036 flat angles C4'-P-C4' energy: -111.905 flat angles P-C4'-P energy: -65.490 tors. eta vs tors. theta energy: -158.548 Dist. restrs. and SS energy: 6.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -1638.488805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.488805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.789603 (E_RNA) where: Base-Base interactions energy: -1162.276 where: short stacking energy: -451.586 Base-Backbone interact. energy: 0.826 local terms energy: -493.339796 where: bonds (distance) C4'-P energy: -82.150 bonds (distance) P-C4' energy: -107.739 flat angles C4'-P-C4' energy: -107.607 flat angles P-C4'-P energy: -51.654 tors. eta vs tors. theta energy: -144.190 Dist. restrs. and SS energy: 16.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -1643.219366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.219366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.101734 (E_RNA) where: Base-Base interactions energy: -1202.552 where: short stacking energy: -475.882 Base-Backbone interact. energy: -0.193 local terms energy: -452.357245 where: bonds (distance) C4'-P energy: -80.665 bonds (distance) P-C4' energy: -80.779 flat angles C4'-P-C4' energy: -92.210 flat angles P-C4'-P energy: -55.511 tors. eta vs tors. theta energy: -143.192 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -1605.000563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.000563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.521179 (E_RNA) where: Base-Base interactions energy: -1187.631 where: short stacking energy: -464.939 Base-Backbone interact. energy: -0.463 local terms energy: -426.427555 where: bonds (distance) C4'-P energy: -70.474 bonds (distance) P-C4' energy: -72.812 flat angles C4'-P-C4' energy: -102.994 flat angles P-C4'-P energy: -37.909 tors. eta vs tors. theta energy: -142.238 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: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -2060.842540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.842540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.644459 (E_RNA) where: Base-Base interactions energy: -1456.986 where: short stacking energy: -611.000 Base-Backbone interact. energy: -0.494 local terms energy: -608.163879 where: bonds (distance) C4'-P energy: -102.259 bonds (distance) P-C4' energy: -107.893 flat angles C4'-P-C4' energy: -128.680 flat angles P-C4'-P energy: -84.596 tors. eta vs tors. theta energy: -184.736 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -2063.097466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.097466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.314393 (E_RNA) where: Base-Base interactions energy: -1460.933 where: short stacking energy: -593.683 Base-Backbone interact. energy: -1.554 local terms energy: -606.827193 where: bonds (distance) C4'-P energy: -99.562 bonds (distance) P-C4' energy: -110.389 flat angles C4'-P-C4' energy: -128.152 flat angles P-C4'-P energy: -79.883 tors. eta vs tors. theta energy: -188.841 Dist. restrs. and SS energy: 6.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -2025.812240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.812240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.622338 (E_RNA) where: Base-Base interactions energy: -1425.427 where: short stacking energy: -589.038 Base-Backbone interact. energy: -0.289 local terms energy: -604.905955 where: bonds (distance) C4'-P energy: -102.060 bonds (distance) P-C4' energy: -101.638 flat angles C4'-P-C4' energy: -130.704 flat angles P-C4'-P energy: -84.273 tors. eta vs tors. theta energy: -186.231 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1994.127008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.127008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.088713 (E_RNA) where: Base-Base interactions energy: -1447.857 where: short stacking energy: -589.269 Base-Backbone interact. energy: -0.079 local terms energy: -550.152734 where: bonds (distance) C4'-P energy: -97.138 bonds (distance) P-C4' energy: -85.005 flat angles C4'-P-C4' energy: -117.863 flat angles P-C4'-P energy: -66.865 tors. eta vs tors. theta energy: -183.281 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1936.616230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.616230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.138715 (E_RNA) where: Base-Base interactions energy: -1391.206 where: short stacking energy: -556.850 Base-Backbone interact. energy: -0.565 local terms energy: -550.367491 where: bonds (distance) C4'-P energy: -99.247 bonds (distance) P-C4' energy: -84.827 flat angles C4'-P-C4' energy: -113.282 flat angles P-C4'-P energy: -78.307 tors. eta vs tors. theta energy: -174.704 Dist. restrs. and SS energy: 5.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1851.692572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.692572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.114061 (E_RNA) where: Base-Base interactions energy: -1312.003 where: short stacking energy: -532.881 Base-Backbone interact. energy: -0.528 local terms energy: -546.583285 where: bonds (distance) C4'-P energy: -93.865 bonds (distance) P-C4' energy: -95.095 flat angles C4'-P-C4' energy: -115.323 flat angles P-C4'-P energy: -75.941 tors. eta vs tors. theta energy: -166.359 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -1838.454058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.454058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.718511 (E_RNA) where: Base-Base interactions energy: -1339.406 where: short stacking energy: -541.656 Base-Backbone interact. energy: -1.026 local terms energy: -506.286255 where: bonds (distance) C4'-P energy: -88.558 bonds (distance) P-C4' energy: -81.922 flat angles C4'-P-C4' energy: -106.534 flat angles P-C4'-P energy: -68.678 tors. eta vs tors. theta energy: -160.595 Dist. restrs. and SS energy: 8.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -1666.392624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.392624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.252386 (E_RNA) where: Base-Base interactions energy: -1205.547 where: short stacking energy: -490.729 Base-Backbone interact. energy: -3.190 local terms energy: -470.515232 where: bonds (distance) C4'-P energy: -82.018 bonds (distance) P-C4' energy: -91.641 flat angles C4'-P-C4' energy: -94.322 flat angles P-C4'-P energy: -54.860 tors. eta vs tors. theta energy: -147.674 Dist. restrs. and SS energy: 12.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -1636.272890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.272890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1650.016730 (E_RNA) where: Base-Base interactions energy: -1182.586 where: short stacking energy: -483.991 Base-Backbone interact. energy: 0.631 local terms energy: -468.061759 where: bonds (distance) C4'-P energy: -72.519 bonds (distance) P-C4' energy: -89.114 flat angles C4'-P-C4' energy: -101.438 flat angles P-C4'-P energy: -56.157 tors. eta vs tors. theta energy: -148.833 Dist. restrs. and SS energy: 13.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -1575.659046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.659046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.570007 (E_RNA) where: Base-Base interactions energy: -1178.361 where: short stacking energy: -455.845 Base-Backbone interact. energy: 0.787 local terms energy: -414.995601 where: bonds (distance) C4'-P energy: -56.570 bonds (distance) P-C4' energy: -69.747 flat angles C4'-P-C4' energy: -101.533 flat angles P-C4'-P energy: -54.686 tors. eta vs tors. theta energy: -132.459 Dist. restrs. and SS energy: 16.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -2108.290005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.290005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.261075 (E_RNA) where: Base-Base interactions energy: -1489.376 where: short stacking energy: -604.687 Base-Backbone interact. energy: -2.038 local terms energy: -622.847571 where: bonds (distance) C4'-P energy: -103.922 bonds (distance) P-C4' energy: -112.206 flat angles C4'-P-C4' energy: -127.070 flat angles P-C4'-P energy: -83.860 tors. eta vs tors. theta energy: -195.789 Dist. restrs. and SS energy: 5.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -2032.443957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.443957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.588687 (E_RNA) where: Base-Base interactions energy: -1436.511 where: short stacking energy: -593.823 Base-Backbone interact. energy: -0.808 local terms energy: -600.269775 where: bonds (distance) C4'-P energy: -98.848 bonds (distance) P-C4' energy: -110.838 flat angles C4'-P-C4' energy: -124.700 flat angles P-C4'-P energy: -85.825 tors. eta vs tors. theta energy: -180.059 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -2015.562850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.562850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.842461 (E_RNA) where: Base-Base interactions energy: -1448.489 where: short stacking energy: -583.625 Base-Backbone interact. energy: 1.538 local terms energy: -574.891334 where: bonds (distance) C4'-P energy: -91.737 bonds (distance) P-C4' energy: -84.274 flat angles C4'-P-C4' energy: -123.099 flat angles P-C4'-P energy: -86.821 tors. eta vs tors. theta energy: -188.961 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1969.945384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.945384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.154406 (E_RNA) where: Base-Base interactions energy: -1398.272 where: short stacking energy: -571.581 Base-Backbone interact. energy: -1.917 local terms energy: -574.964825 where: bonds (distance) C4'-P energy: -100.910 bonds (distance) P-C4' energy: -95.415 flat angles C4'-P-C4' energy: -117.019 flat angles P-C4'-P energy: -78.218 tors. eta vs tors. theta energy: -183.403 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1951.444956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.444956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.439347 (E_RNA) where: Base-Base interactions energy: -1378.299 where: short stacking energy: -573.957 Base-Backbone interact. energy: 2.215 local terms energy: -582.355183 where: bonds (distance) C4'-P energy: -91.836 bonds (distance) P-C4' energy: -107.194 flat angles C4'-P-C4' energy: -117.723 flat angles P-C4'-P energy: -82.439 tors. eta vs tors. theta energy: -183.163 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: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -1876.834901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.834901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.147960 (E_RNA) where: Base-Base interactions energy: -1335.772 where: short stacking energy: -558.697 Base-Backbone interact. energy: -1.501 local terms energy: -547.875363 where: bonds (distance) C4'-P energy: -93.094 bonds (distance) P-C4' energy: -93.139 flat angles C4'-P-C4' energy: -117.179 flat angles P-C4'-P energy: -71.736 tors. eta vs tors. theta energy: -172.727 Dist. restrs. and SS energy: 8.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1828.971473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.971473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.260546 (E_RNA) where: Base-Base interactions energy: -1318.865 where: short stacking energy: -533.426 Base-Backbone interact. energy: 0.036 local terms energy: -515.431460 where: bonds (distance) C4'-P energy: -83.502 bonds (distance) P-C4' energy: -88.717 flat angles C4'-P-C4' energy: -106.282 flat angles P-C4'-P energy: -66.759 tors. eta vs tors. theta energy: -170.170 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -1683.835862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.835862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.933286 (E_RNA) where: Base-Base interactions energy: -1211.039 where: short stacking energy: -486.184 Base-Backbone interact. energy: 0.943 local terms energy: -480.837579 where: bonds (distance) C4'-P energy: -81.489 bonds (distance) P-C4' energy: -91.283 flat angles C4'-P-C4' energy: -104.397 flat angles P-C4'-P energy: -58.170 tors. eta vs tors. theta energy: -145.499 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -1629.400016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.400016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.730809 (E_RNA) where: Base-Base interactions energy: -1184.869 where: short stacking energy: -461.882 Base-Backbone interact. energy: -1.518 local terms energy: -455.343965 where: bonds (distance) C4'-P energy: -77.345 bonds (distance) P-C4' energy: -71.817 flat angles C4'-P-C4' energy: -107.425 flat angles P-C4'-P energy: -57.505 tors. eta vs tors. theta energy: -141.253 Dist. restrs. and SS energy: 12.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -1614.226809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.226809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.051785 (E_RNA) where: Base-Base interactions energy: -1158.623 where: short stacking energy: -461.266 Base-Backbone interact. energy: 0.916 local terms energy: -467.344976 where: bonds (distance) C4'-P energy: -83.299 bonds (distance) P-C4' energy: -81.096 flat angles C4'-P-C4' energy: -108.867 flat angles P-C4'-P energy: -50.895 tors. eta vs tors. theta energy: -143.189 Dist. restrs. and SS energy: 10.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -2103.282572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.282572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.422449 (E_RNA) where: Base-Base interactions energy: -1484.465 where: short stacking energy: -624.192 Base-Backbone interact. energy: -1.592 local terms energy: -622.365379 where: bonds (distance) C4'-P energy: -109.149 bonds (distance) P-C4' energy: -94.662 flat angles C4'-P-C4' energy: -127.083 flat angles P-C4'-P energy: -95.679 tors. eta vs tors. theta energy: -195.792 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -2062.611119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.611119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.309359 (E_RNA) where: Base-Base interactions energy: -1464.219 where: short stacking energy: -605.384 Base-Backbone interact. energy: -1.436 local terms energy: -601.653809 where: bonds (distance) C4'-P energy: -102.628 bonds (distance) P-C4' energy: -112.311 flat angles C4'-P-C4' energy: -125.705 flat angles P-C4'-P energy: -74.083 tors. eta vs tors. theta energy: -186.927 Dist. restrs. and SS energy: 4.698 (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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -2005.189747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.189747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.853686 (E_RNA) where: Base-Base interactions energy: -1446.272 where: short stacking energy: -600.982 Base-Backbone interact. energy: -1.156 local terms energy: -561.425155 where: bonds (distance) C4'-P energy: -83.049 bonds (distance) P-C4' energy: -95.990 flat angles C4'-P-C4' energy: -118.640 flat angles P-C4'-P energy: -88.373 tors. eta vs tors. theta energy: -175.373 Dist. restrs. and SS energy: 3.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1973.690355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.690355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.516131 (E_RNA) where: Base-Base interactions energy: -1394.445 where: short stacking energy: -583.796 Base-Backbone interact. energy: -1.269 local terms energy: -583.801250 where: bonds (distance) C4'-P energy: -111.039 bonds (distance) P-C4' energy: -101.558 flat angles C4'-P-C4' energy: -114.856 flat angles P-C4'-P energy: -75.907 tors. eta vs tors. theta energy: -180.441 Dist. restrs. and SS energy: 5.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -1951.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.564244 (E_RNA) where: Base-Base interactions energy: -1396.217 where: short stacking energy: -556.535 Base-Backbone interact. energy: -0.080 local terms energy: -559.266314 where: bonds (distance) C4'-P energy: -81.943 bonds (distance) P-C4' energy: -93.058 flat angles C4'-P-C4' energy: -121.484 flat angles P-C4'-P energy: -79.343 tors. eta vs tors. theta energy: -183.438 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -1882.338672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.338672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.415650 (E_RNA) where: Base-Base interactions energy: -1355.382 where: short stacking energy: -556.813 Base-Backbone interact. energy: 0.025 local terms energy: -532.058457 where: bonds (distance) C4'-P energy: -83.782 bonds (distance) P-C4' energy: -94.745 flat angles C4'-P-C4' energy: -109.546 flat angles P-C4'-P energy: -65.179 tors. eta vs tors. theta energy: -178.807 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -1809.717875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.717875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.032326 (E_RNA) where: Base-Base interactions energy: -1300.672 where: short stacking energy: -552.700 Base-Backbone interact. energy: 0.580 local terms energy: -515.939975 where: bonds (distance) C4'-P energy: -77.995 bonds (distance) P-C4' energy: -94.251 flat angles C4'-P-C4' energy: -104.273 flat angles P-C4'-P energy: -66.494 tors. eta vs tors. theta energy: -172.926 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -1715.700802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.700802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.639537 (E_RNA) where: Base-Base interactions energy: -1232.410 where: short stacking energy: -493.602 Base-Backbone interact. energy: -1.635 local terms energy: -490.594195 where: bonds (distance) C4'-P energy: -90.974 bonds (distance) P-C4' energy: -75.832 flat angles C4'-P-C4' energy: -109.150 flat angles P-C4'-P energy: -58.989 tors. eta vs tors. theta energy: -155.649 Dist. restrs. and SS energy: 8.939 (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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -1692.658599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.658599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.629951 (E_RNA) where: Base-Base interactions energy: -1226.650 where: short stacking energy: -497.298 Base-Backbone interact. energy: -0.709 local terms energy: -476.271385 where: bonds (distance) C4'-P energy: -65.201 bonds (distance) P-C4' energy: -77.775 flat angles C4'-P-C4' energy: -104.931 flat angles P-C4'-P energy: -76.330 tors. eta vs tors. theta energy: -152.035 Dist. restrs. and SS energy: 10.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -1588.090906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.090906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.657679 (E_RNA) where: Base-Base interactions energy: -1135.009 where: short stacking energy: -468.767 Base-Backbone interact. energy: 1.438 local terms energy: -471.086113 where: bonds (distance) C4'-P energy: -80.200 bonds (distance) P-C4' energy: -81.293 flat angles C4'-P-C4' energy: -108.331 flat angles P-C4'-P energy: -56.591 tors. eta vs tors. theta energy: -144.672 Dist. restrs. and SS energy: 16.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -2084.280051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.280051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.539867 (E_RNA) where: Base-Base interactions energy: -1471.509 where: short stacking energy: -599.811 Base-Backbone interact. energy: -1.306 local terms energy: -616.724764 where: bonds (distance) C4'-P energy: -110.104 bonds (distance) P-C4' energy: -97.284 flat angles C4'-P-C4' energy: -131.228 flat angles P-C4'-P energy: -89.002 tors. eta vs tors. theta energy: -189.107 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -2065.028302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.028302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.642053 (E_RNA) where: Base-Base interactions energy: -1474.491 where: short stacking energy: -600.993 Base-Backbone interact. energy: -1.185 local terms energy: -593.965908 where: bonds (distance) C4'-P energy: -103.205 bonds (distance) P-C4' energy: -96.869 flat angles C4'-P-C4' energy: -124.222 flat angles P-C4'-P energy: -78.377 tors. eta vs tors. theta energy: -191.293 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -2019.286905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.286905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.344304 (E_RNA) where: Base-Base interactions energy: -1438.176 where: short stacking energy: -584.400 Base-Backbone interact. energy: 0.386 local terms energy: -585.554997 where: bonds (distance) C4'-P energy: -105.171 bonds (distance) P-C4' energy: -88.949 flat angles C4'-P-C4' energy: -124.114 flat angles P-C4'-P energy: -85.759 tors. eta vs tors. theta energy: -181.562 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1984.338498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.338498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.703589 (E_RNA) where: Base-Base interactions energy: -1410.373 where: short stacking energy: -589.267 Base-Backbone interact. energy: -0.659 local terms energy: -578.671459 where: bonds (distance) C4'-P energy: -104.219 bonds (distance) P-C4' energy: -97.946 flat angles C4'-P-C4' energy: -121.098 flat angles P-C4'-P energy: -75.283 tors. eta vs tors. theta energy: -180.125 Dist. restrs. and SS energy: 5.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1952.071724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.071724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.409209 (E_RNA) where: Base-Base interactions energy: -1379.463 where: short stacking energy: -575.392 Base-Backbone interact. energy: -0.926 local terms energy: -577.019668 where: bonds (distance) C4'-P energy: -99.209 bonds (distance) P-C4' energy: -99.672 flat angles C4'-P-C4' energy: -115.133 flat angles P-C4'-P energy: -81.456 tors. eta vs tors. theta energy: -181.550 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -1849.041076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.041076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.686542 (E_RNA) where: Base-Base interactions energy: -1324.256 where: short stacking energy: -528.736 Base-Backbone interact. energy: -0.128 local terms energy: -530.302588 where: bonds (distance) C4'-P energy: -100.798 bonds (distance) P-C4' energy: -83.539 flat angles C4'-P-C4' energy: -102.650 flat angles P-C4'-P energy: -72.244 tors. eta vs tors. theta energy: -171.072 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -1810.378741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.378741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1816.421283 (E_RNA) where: Base-Base interactions energy: -1298.378 where: short stacking energy: -524.184 Base-Backbone interact. energy: 0.162 local terms energy: -518.205243 where: bonds (distance) C4'-P energy: -92.155 bonds (distance) P-C4' energy: -85.668 flat angles C4'-P-C4' energy: -107.595 flat angles P-C4'-P energy: -69.179 tors. eta vs tors. theta energy: -163.608 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -1675.848894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.848894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.651800 (E_RNA) where: Base-Base interactions energy: -1212.149 where: short stacking energy: -491.043 Base-Backbone interact. energy: -0.951 local terms energy: -474.551619 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -90.025 flat angles C4'-P-C4' energy: -107.531 flat angles P-C4'-P energy: -75.071 tors. eta vs tors. theta energy: -146.165 Dist. restrs. and SS energy: 11.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -1633.348468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.348468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.471598 (E_RNA) where: Base-Base interactions energy: -1177.414 where: short stacking energy: -465.603 Base-Backbone interact. energy: 0.251 local terms energy: -467.308742 where: bonds (distance) C4'-P energy: -77.724 bonds (distance) P-C4' energy: -85.887 flat angles C4'-P-C4' energy: -95.614 flat angles P-C4'-P energy: -64.698 tors. eta vs tors. theta energy: -143.386 Dist. restrs. and SS energy: 11.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -1588.307988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.307988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.808971 (E_RNA) where: Base-Base interactions energy: -1148.696 where: short stacking energy: -444.212 Base-Backbone interact. energy: -1.378 local terms energy: -456.735102 where: bonds (distance) C4'-P energy: -88.204 bonds (distance) P-C4' energy: -82.357 flat angles C4'-P-C4' energy: -96.097 flat angles P-C4'-P energy: -56.803 tors. eta vs tors. theta energy: -133.274 Dist. restrs. and SS energy: 18.501 (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: 143 Temperature: 0.900000 Total energy: -2096.628909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.628909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.223185 (E_RNA) where: Base-Base interactions energy: -1489.148 where: short stacking energy: -613.255 Base-Backbone interact. energy: -1.143 local terms energy: -610.931452 where: bonds (distance) C4'-P energy: -94.087 bonds (distance) P-C4' energy: -114.414 flat angles C4'-P-C4' energy: -118.708 flat angles P-C4'-P energy: -90.173 tors. eta vs tors. theta energy: -193.549 Dist. restrs. and SS energy: 4.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -2091.912627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.912627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.864736 (E_RNA) where: Base-Base interactions energy: -1470.742 where: short stacking energy: -596.673 Base-Backbone interact. energy: 2.043 local terms energy: -628.165888 where: bonds (distance) C4'-P energy: -98.862 bonds (distance) P-C4' energy: -113.851 flat angles C4'-P-C4' energy: -130.222 flat angles P-C4'-P energy: -95.526 tors. eta vs tors. theta energy: -189.704 Dist. restrs. and SS energy: 4.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -2009.028296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.028296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.056770 (E_RNA) where: Base-Base interactions energy: -1398.376 where: short stacking energy: -589.555 Base-Backbone interact. energy: -0.289 local terms energy: -615.391784 where: bonds (distance) C4'-P energy: -103.379 bonds (distance) P-C4' energy: -94.127 flat angles C4'-P-C4' energy: -133.766 flat angles P-C4'-P energy: -91.860 tors. eta vs tors. theta energy: -192.260 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -1953.014294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.014294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.799860 (E_RNA) where: Base-Base interactions energy: -1391.163 where: short stacking energy: -572.503 Base-Backbone interact. energy: -1.672 local terms energy: -564.964736 where: bonds (distance) C4'-P energy: -86.620 bonds (distance) P-C4' energy: -89.647 flat angles C4'-P-C4' energy: -122.792 flat angles P-C4'-P energy: -85.592 tors. eta vs tors. theta energy: -180.315 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1957.502983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.502983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.249856 (E_RNA) where: Base-Base interactions energy: -1388.204 where: short stacking energy: -571.588 Base-Backbone interact. energy: -1.927 local terms energy: -571.118770 where: bonds (distance) C4'-P energy: -94.501 bonds (distance) P-C4' energy: -96.101 flat angles C4'-P-C4' energy: -123.606 flat angles P-C4'-P energy: -72.557 tors. eta vs tors. theta energy: -184.354 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: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -1875.067599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.067599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.499719 (E_RNA) where: Base-Base interactions energy: -1342.844 where: short stacking energy: -549.372 Base-Backbone interact. energy: 0.785 local terms energy: -540.440563 where: bonds (distance) C4'-P energy: -82.033 bonds (distance) P-C4' energy: -93.554 flat angles C4'-P-C4' energy: -117.610 flat angles P-C4'-P energy: -74.680 tors. eta vs tors. theta energy: -172.562 Dist. restrs. and SS energy: 7.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -1807.893870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.893870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.043705 (E_RNA) where: Base-Base interactions energy: -1300.116 where: short stacking energy: -525.989 Base-Backbone interact. energy: -1.845 local terms energy: -511.082584 where: bonds (distance) C4'-P energy: -86.274 bonds (distance) P-C4' energy: -88.922 flat angles C4'-P-C4' energy: -101.474 flat angles P-C4'-P energy: -75.639 tors. eta vs tors. theta energy: -158.773 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -1697.446665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.446665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.462182 (E_RNA) where: Base-Base interactions energy: -1231.694 where: short stacking energy: -497.867 Base-Backbone interact. energy: -0.188 local terms energy: -472.580653 where: bonds (distance) C4'-P energy: -79.693 bonds (distance) P-C4' energy: -76.311 flat angles C4'-P-C4' energy: -106.227 flat angles P-C4'-P energy: -63.374 tors. eta vs tors. theta energy: -146.976 Dist. restrs. and SS energy: 7.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -1663.466656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.466656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.158123 (E_RNA) where: Base-Base interactions energy: -1228.510 where: short stacking energy: -490.437 Base-Backbone interact. energy: 1.164 local terms energy: -449.811886 where: bonds (distance) C4'-P energy: -54.697 bonds (distance) P-C4' energy: -88.385 flat angles C4'-P-C4' energy: -101.095 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -156.694 Dist. restrs. and SS energy: 13.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -1533.637873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.637873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.528420 (E_RNA) where: Base-Base interactions energy: -1135.521 where: short stacking energy: -454.702 Base-Backbone interact. energy: 9.507 local terms energy: -426.514223 where: bonds (distance) C4'-P energy: -75.602 bonds (distance) P-C4' energy: -75.237 flat angles C4'-P-C4' energy: -76.715 flat angles P-C4'-P energy: -50.431 tors. eta vs tors. theta energy: -148.530 Dist. restrs. and SS energy: 18.891 (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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -2104.123986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.123986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.360859 (E_RNA) where: Base-Base interactions energy: -1498.980 where: short stacking energy: -610.094 Base-Backbone interact. energy: 0.203 local terms energy: -609.583185 where: bonds (distance) C4'-P energy: -101.305 bonds (distance) P-C4' energy: -114.711 flat angles C4'-P-C4' energy: -119.994 flat angles P-C4'-P energy: -83.808 tors. eta vs tors. theta energy: -189.766 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -2066.492721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.492721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.715000 (E_RNA) where: Base-Base interactions energy: -1465.532 where: short stacking energy: -597.574 Base-Backbone interact. energy: 0.746 local terms energy: -606.929316 where: bonds (distance) C4'-P energy: -99.732 bonds (distance) P-C4' energy: -97.038 flat angles C4'-P-C4' energy: -128.869 flat angles P-C4'-P energy: -90.588 tors. eta vs tors. theta energy: -190.702 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -2012.728140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.728140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.626952 (E_RNA) where: Base-Base interactions energy: -1420.232 where: short stacking energy: -589.982 Base-Backbone interact. energy: 1.081 local terms energy: -598.475410 where: bonds (distance) C4'-P energy: -101.072 bonds (distance) P-C4' energy: -87.756 flat angles C4'-P-C4' energy: -124.380 flat angles P-C4'-P energy: -95.794 tors. eta vs tors. theta energy: -189.474 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -1982.208937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.208937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.849346 (E_RNA) where: Base-Base interactions energy: -1427.412 where: short stacking energy: -585.602 Base-Backbone interact. energy: -1.350 local terms energy: -559.086991 where: bonds (distance) C4'-P energy: -82.509 bonds (distance) P-C4' energy: -89.005 flat angles C4'-P-C4' energy: -123.867 flat angles P-C4'-P energy: -85.816 tors. eta vs tors. theta energy: -177.891 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1960.674859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.674859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.702877 (E_RNA) where: Base-Base interactions energy: -1408.411 where: short stacking energy: -588.695 Base-Backbone interact. energy: -0.028 local terms energy: -558.263829 where: bonds (distance) C4'-P energy: -86.907 bonds (distance) P-C4' energy: -93.041 flat angles C4'-P-C4' energy: -111.950 flat angles P-C4'-P energy: -79.918 tors. eta vs tors. theta energy: -186.447 Dist. restrs. and SS energy: 6.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1863.163228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.163228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.114752 (E_RNA) where: Base-Base interactions energy: -1336.123 where: short stacking energy: -555.807 Base-Backbone interact. energy: 0.385 local terms energy: -531.376955 where: bonds (distance) C4'-P energy: -89.075 bonds (distance) P-C4' energy: -91.985 flat angles C4'-P-C4' energy: -107.076 flat angles P-C4'-P energy: -74.115 tors. eta vs tors. theta energy: -169.127 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -1806.015540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.015540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.597433 (E_RNA) where: Base-Base interactions energy: -1312.197 where: short stacking energy: -530.367 Base-Backbone interact. energy: 0.871 local terms energy: -499.271010 where: bonds (distance) C4'-P energy: -71.147 bonds (distance) P-C4' energy: -84.554 flat angles C4'-P-C4' energy: -110.969 flat angles P-C4'-P energy: -63.846 tors. eta vs tors. theta energy: -168.756 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -1748.154803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1748.154803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1756.693950 (E_RNA) where: Base-Base interactions energy: -1245.284 where: short stacking energy: -497.787 Base-Backbone interact. energy: -0.878 local terms energy: -510.531184 where: bonds (distance) C4'-P energy: -88.773 bonds (distance) P-C4' energy: -84.653 flat angles C4'-P-C4' energy: -110.561 flat angles P-C4'-P energy: -67.089 tors. eta vs tors. theta energy: -159.455 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -1646.184388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.184388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.758963 (E_RNA) where: Base-Base interactions energy: -1181.945 where: short stacking energy: -473.716 Base-Backbone interact. energy: -0.316 local terms energy: -475.498254 where: bonds (distance) C4'-P energy: -85.720 bonds (distance) P-C4' energy: -81.055 flat angles C4'-P-C4' energy: -94.076 flat angles P-C4'-P energy: -69.843 tors. eta vs tors. theta energy: -144.804 Dist. restrs. and SS energy: 11.575 (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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -1537.655362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.655362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.941067 (E_RNA) where: Base-Base interactions energy: -1118.938 where: short stacking energy: -430.530 Base-Backbone interact. energy: 4.014 local terms energy: -439.017671 where: bonds (distance) C4'-P energy: -83.224 bonds (distance) P-C4' energy: -96.653 flat angles C4'-P-C4' energy: -86.704 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -127.020 Dist. restrs. and SS energy: 16.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -2086.094219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.094219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.346864 (E_RNA) where: Base-Base interactions energy: -1487.015 where: short stacking energy: -603.988 Base-Backbone interact. energy: -0.775 local terms energy: -603.557222 where: bonds (distance) C4'-P energy: -107.335 bonds (distance) P-C4' energy: -94.897 flat angles C4'-P-C4' energy: -125.788 flat angles P-C4'-P energy: -81.686 tors. eta vs tors. theta energy: -193.852 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: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -2037.105901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.105901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.226666 (E_RNA) where: Base-Base interactions energy: -1455.894 where: short stacking energy: -599.742 Base-Backbone interact. energy: -1.661 local terms energy: -583.671184 where: bonds (distance) C4'-P energy: -94.177 bonds (distance) P-C4' energy: -95.964 flat angles C4'-P-C4' energy: -115.823 flat angles P-C4'-P energy: -89.958 tors. eta vs tors. theta energy: -187.749 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: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -2055.517730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.517730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.874076 (E_RNA) where: Base-Base interactions energy: -1455.333 where: short stacking energy: -615.183 Base-Backbone interact. energy: 0.071 local terms energy: -603.612392 where: bonds (distance) C4'-P energy: -102.227 bonds (distance) P-C4' energy: -93.192 flat angles C4'-P-C4' energy: -132.180 flat angles P-C4'-P energy: -84.677 tors. eta vs tors. theta energy: -191.336 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: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1953.902343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.902343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.956372 (E_RNA) where: Base-Base interactions energy: -1369.155 where: short stacking energy: -564.133 Base-Backbone interact. energy: -1.041 local terms energy: -588.760846 where: bonds (distance) C4'-P energy: -103.707 bonds (distance) P-C4' energy: -94.346 flat angles C4'-P-C4' energy: -122.384 flat angles P-C4'-P energy: -91.508 tors. eta vs tors. theta energy: -176.816 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1963.256338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.256338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.298709 (E_RNA) where: Base-Base interactions energy: -1388.703 where: short stacking energy: -559.572 Base-Backbone interact. energy: -0.884 local terms energy: -580.711770 where: bonds (distance) C4'-P energy: -103.533 bonds (distance) P-C4' energy: -93.309 flat angles C4'-P-C4' energy: -128.422 flat angles P-C4'-P energy: -75.486 tors. eta vs tors. theta energy: -179.961 Dist. restrs. and SS energy: 7.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -1856.083862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.083862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.494198 (E_RNA) where: Base-Base interactions energy: -1344.448 where: short stacking energy: -535.556 Base-Backbone interact. energy: 0.976 local terms energy: -517.022175 where: bonds (distance) C4'-P energy: -90.154 bonds (distance) P-C4' energy: -90.282 flat angles C4'-P-C4' energy: -103.704 flat angles P-C4'-P energy: -67.937 tors. eta vs tors. theta energy: -164.945 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -1837.501449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.501449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.511508 (E_RNA) where: Base-Base interactions energy: -1307.742 where: short stacking energy: -537.730 Base-Backbone interact. energy: -0.287 local terms energy: -535.481931 where: bonds (distance) C4'-P energy: -96.823 bonds (distance) P-C4' energy: -95.513 flat angles C4'-P-C4' energy: -107.345 flat angles P-C4'-P energy: -71.633 tors. eta vs tors. theta energy: -164.168 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -1681.858972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.858972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.750863 (E_RNA) where: Base-Base interactions energy: -1209.326 where: short stacking energy: -495.231 Base-Backbone interact. energy: -1.323 local terms energy: -497.101441 where: bonds (distance) C4'-P energy: -77.273 bonds (distance) P-C4' energy: -93.123 flat angles C4'-P-C4' energy: -99.761 flat angles P-C4'-P energy: -69.373 tors. eta vs tors. theta energy: -157.571 Dist. restrs. and SS energy: 25.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -1618.796248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.796248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.543896 (E_RNA) where: Base-Base interactions energy: -1177.804 where: short stacking energy: -469.770 Base-Backbone interact. energy: 0.733 local terms energy: -457.472366 where: bonds (distance) C4'-P energy: -65.740 bonds (distance) P-C4' energy: -72.323 flat angles C4'-P-C4' energy: -108.489 flat angles P-C4'-P energy: -68.637 tors. eta vs tors. theta energy: -142.284 Dist. restrs. and SS energy: 15.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -1611.723690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.723690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.890089 (E_RNA) where: Base-Base interactions energy: -1164.073 where: short stacking energy: -472.730 Base-Backbone interact. energy: 1.536 local terms energy: -463.353490 where: bonds (distance) C4'-P energy: -83.044 bonds (distance) P-C4' energy: -91.390 flat angles C4'-P-C4' energy: -85.325 flat angles P-C4'-P energy: -51.614 tors. eta vs tors. theta energy: -151.979 Dist. restrs. and SS energy: 14.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -2094.550953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.550953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.491926 (E_RNA) where: Base-Base interactions energy: -1483.901 where: short stacking energy: -610.298 Base-Backbone interact. energy: 0.046 local terms energy: -615.636328 where: bonds (distance) C4'-P energy: -103.992 bonds (distance) P-C4' energy: -105.881 flat angles C4'-P-C4' energy: -128.869 flat angles P-C4'-P energy: -89.648 tors. eta vs tors. theta energy: -187.246 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -2056.853725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.853725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.173068 (E_RNA) where: Base-Base interactions energy: -1462.169 where: short stacking energy: -624.172 Base-Backbone interact. energy: -0.486 local terms energy: -599.518723 where: bonds (distance) C4'-P energy: -89.998 bonds (distance) P-C4' energy: -102.136 flat angles C4'-P-C4' energy: -128.586 flat angles P-C4'-P energy: -89.656 tors. eta vs tors. theta energy: -189.143 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: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1977.264673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.264673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.343676 (E_RNA) where: Base-Base interactions energy: -1409.198 where: short stacking energy: -566.141 Base-Backbone interact. energy: -2.096 local terms energy: -570.049615 where: bonds (distance) C4'-P energy: -90.685 bonds (distance) P-C4' energy: -89.172 flat angles C4'-P-C4' energy: -113.017 flat angles P-C4'-P energy: -96.866 tors. eta vs tors. theta energy: -180.310 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -2010.749960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.749960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.201869 (E_RNA) where: Base-Base interactions energy: -1426.725 where: short stacking energy: -578.272 Base-Backbone interact. energy: 0.284 local terms energy: -589.760756 where: bonds (distance) C4'-P energy: -99.151 bonds (distance) P-C4' energy: -98.274 flat angles C4'-P-C4' energy: -118.475 flat angles P-C4'-P energy: -83.807 tors. eta vs tors. theta energy: -190.053 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1920.401230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.401230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.017971 (E_RNA) where: Base-Base interactions energy: -1380.618 where: short stacking energy: -542.874 Base-Backbone interact. energy: -0.327 local terms energy: -545.072744 where: bonds (distance) C4'-P energy: -88.832 bonds (distance) P-C4' energy: -86.439 flat angles C4'-P-C4' energy: -113.853 flat angles P-C4'-P energy: -81.008 tors. eta vs tors. theta energy: -174.941 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1877.649646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.649646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.841876 (E_RNA) where: Base-Base interactions energy: -1362.445 where: short stacking energy: -555.292 Base-Backbone interact. energy: -0.454 local terms energy: -521.942594 where: bonds (distance) C4'-P energy: -86.107 bonds (distance) P-C4' energy: -71.657 flat angles C4'-P-C4' energy: -114.895 flat angles P-C4'-P energy: -78.578 tors. eta vs tors. theta energy: -170.706 Dist. restrs. and SS energy: 7.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -1817.454870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.454870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.455407 (E_RNA) where: Base-Base interactions energy: -1284.753 where: short stacking energy: -511.555 Base-Backbone interact. energy: -0.165 local terms energy: -537.537154 where: bonds (distance) C4'-P energy: -99.107 bonds (distance) P-C4' energy: -91.094 flat angles C4'-P-C4' energy: -110.731 flat angles P-C4'-P energy: -72.069 tors. eta vs tors. theta energy: -164.536 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: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -1670.694157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1670.694157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.494649 (E_RNA) where: Base-Base interactions energy: -1226.670 where: short stacking energy: -489.105 Base-Backbone interact. energy: 1.392 local terms energy: -458.215945 where: bonds (distance) C4'-P energy: -72.493 bonds (distance) P-C4' energy: -71.036 flat angles C4'-P-C4' energy: -97.295 flat angles P-C4'-P energy: -62.034 tors. eta vs tors. theta energy: -155.357 Dist. restrs. and SS energy: 12.800 (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: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -1628.203934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.203934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.966709 (E_RNA) where: Base-Base interactions energy: -1165.543 where: short stacking energy: -452.742 Base-Backbone interact. energy: 1.024 local terms energy: -475.448100 where: bonds (distance) C4'-P energy: -81.504 bonds (distance) P-C4' energy: -86.983 flat angles C4'-P-C4' energy: -100.905 flat angles P-C4'-P energy: -55.832 tors. eta vs tors. theta energy: -150.224 Dist. restrs. and SS energy: 11.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -1559.999851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.999851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1575.639392 (E_RNA) where: Base-Base interactions energy: -1134.350 where: short stacking energy: -434.257 Base-Backbone interact. energy: 1.666 local terms energy: -442.955455 where: bonds (distance) C4'-P energy: -68.763 bonds (distance) P-C4' energy: -77.419 flat angles C4'-P-C4' energy: -95.044 flat angles P-C4'-P energy: -60.968 tors. eta vs tors. theta energy: -140.762 Dist. restrs. and SS energy: 15.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -2097.090165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.090165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.738633 (E_RNA) where: Base-Base interactions energy: -1478.991 where: short stacking energy: -601.273 Base-Backbone interact. energy: -1.533 local terms energy: -622.214468 where: bonds (distance) C4'-P energy: -114.716 bonds (distance) P-C4' energy: -105.390 flat angles C4'-P-C4' energy: -128.456 flat angles P-C4'-P energy: -86.153 tors. eta vs tors. theta energy: -187.500 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -2061.367884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.367884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.822553 (E_RNA) where: Base-Base interactions energy: -1455.201 where: short stacking energy: -603.450 Base-Backbone interact. energy: 0.366 local terms energy: -610.987258 where: bonds (distance) C4'-P energy: -95.240 bonds (distance) P-C4' energy: -110.811 flat angles C4'-P-C4' energy: -119.335 flat angles P-C4'-P energy: -92.869 tors. eta vs tors. theta energy: -192.733 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1998.995269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.995269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.196093 (E_RNA) where: Base-Base interactions energy: -1435.439 where: short stacking energy: -581.308 Base-Backbone interact. energy: 0.738 local terms energy: -568.495323 where: bonds (distance) C4'-P energy: -83.667 bonds (distance) P-C4' energy: -109.527 flat angles C4'-P-C4' energy: -120.323 flat angles P-C4'-P energy: -75.466 tors. eta vs tors. theta energy: -179.513 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -2041.679355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.679355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.210250 (E_RNA) where: Base-Base interactions energy: -1448.598 where: short stacking energy: -601.547 Base-Backbone interact. energy: -3.890 local terms energy: -593.722854 where: bonds (distance) C4'-P energy: -95.084 bonds (distance) P-C4' energy: -92.619 flat angles C4'-P-C4' energy: -133.967 flat angles P-C4'-P energy: -76.275 tors. eta vs tors. theta energy: -195.778 Dist. restrs. and SS energy: 4.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1938.270749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.270749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.506966 (E_RNA) where: Base-Base interactions energy: -1386.565 where: short stacking energy: -561.674 Base-Backbone interact. energy: -1.364 local terms energy: -557.577856 where: bonds (distance) C4'-P energy: -101.040 bonds (distance) P-C4' energy: -87.150 flat angles C4'-P-C4' energy: -118.341 flat angles P-C4'-P energy: -66.554 tors. eta vs tors. theta energy: -184.493 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1916.651576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.651576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.133779 (E_RNA) where: Base-Base interactions energy: -1364.795 where: short stacking energy: -564.920 Base-Backbone interact. energy: 0.900 local terms energy: -558.239407 where: bonds (distance) C4'-P energy: -100.665 bonds (distance) P-C4' energy: -87.327 flat angles C4'-P-C4' energy: -115.116 flat angles P-C4'-P energy: -78.438 tors. eta vs tors. theta energy: -176.693 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -1823.635343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1823.635343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.615669 (E_RNA) where: Base-Base interactions energy: -1312.586 where: short stacking energy: -528.946 Base-Backbone interact. energy: -2.203 local terms energy: -516.826557 where: bonds (distance) C4'-P energy: -91.097 bonds (distance) P-C4' energy: -78.908 flat angles C4'-P-C4' energy: -112.377 flat angles P-C4'-P energy: -73.748 tors. eta vs tors. theta energy: -160.696 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -1715.330145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.330145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.379118 (E_RNA) where: Base-Base interactions energy: -1207.962 where: short stacking energy: -503.657 Base-Backbone interact. energy: -0.897 local terms energy: -518.519531 where: bonds (distance) C4'-P energy: -81.644 bonds (distance) P-C4' energy: -90.618 flat angles C4'-P-C4' energy: -110.934 flat angles P-C4'-P energy: -70.767 tors. eta vs tors. theta energy: -164.557 Dist. restrs. and SS energy: 12.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -1644.961502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.961502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.372383 (E_RNA) where: Base-Base interactions energy: -1168.594 where: short stacking energy: -449.989 Base-Backbone interact. energy: 0.574 local terms energy: -490.352992 where: bonds (distance) C4'-P energy: -75.991 bonds (distance) P-C4' energy: -96.836 flat angles C4'-P-C4' energy: -102.711 flat angles P-C4'-P energy: -76.572 tors. eta vs tors. theta energy: -138.242 Dist. restrs. and SS energy: 13.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -1562.017089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.017089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.283639 (E_RNA) where: Base-Base interactions energy: -1127.587 where: short stacking energy: -451.958 Base-Backbone interact. energy: 0.647 local terms energy: -453.343200 where: bonds (distance) C4'-P energy: -84.734 bonds (distance) P-C4' energy: -74.908 flat angles C4'-P-C4' energy: -91.510 flat angles P-C4'-P energy: -65.092 tors. eta vs tors. theta energy: -137.099 Dist. restrs. and SS energy: 18.267 (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: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -2098.532549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.532549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.846643 (E_RNA) where: Base-Base interactions energy: -1500.801 where: short stacking energy: -614.990 Base-Backbone interact. energy: 0.503 local terms energy: -602.548661 where: bonds (distance) C4'-P energy: -101.461 bonds (distance) P-C4' energy: -96.746 flat angles C4'-P-C4' energy: -122.619 flat angles P-C4'-P energy: -94.582 tors. eta vs tors. theta energy: -187.141 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -2062.816350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.816350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.440786 (E_RNA) where: Base-Base interactions energy: -1447.692 where: short stacking energy: -607.584 Base-Backbone interact. energy: -0.116 local terms energy: -621.632425 where: bonds (distance) C4'-P energy: -96.761 bonds (distance) P-C4' energy: -108.448 flat angles C4'-P-C4' energy: -132.581 flat angles P-C4'-P energy: -93.503 tors. eta vs tors. theta energy: -190.340 Dist. restrs. and SS energy: 6.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -2037.391859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.391859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.686006 (E_RNA) where: Base-Base interactions energy: -1457.224 where: short stacking energy: -607.743 Base-Backbone interact. energy: -2.508 local terms energy: -581.953762 where: bonds (distance) C4'-P energy: -97.568 bonds (distance) P-C4' energy: -94.091 flat angles C4'-P-C4' energy: -112.652 flat angles P-C4'-P energy: -86.769 tors. eta vs tors. theta energy: -190.873 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: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1983.700253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.700253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.696238 (E_RNA) where: Base-Base interactions energy: -1401.780 where: short stacking energy: -587.003 Base-Backbone interact. energy: -1.700 local terms energy: -584.216140 where: bonds (distance) C4'-P energy: -93.013 bonds (distance) P-C4' energy: -105.933 flat angles C4'-P-C4' energy: -119.442 flat angles P-C4'-P energy: -80.601 tors. eta vs tors. theta energy: -185.228 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1923.411183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.411183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.984618 (E_RNA) where: Base-Base interactions energy: -1375.952 where: short stacking energy: -558.062 Base-Backbone interact. energy: -0.601 local terms energy: -552.431600 where: bonds (distance) C4'-P energy: -94.159 bonds (distance) P-C4' energy: -95.935 flat angles C4'-P-C4' energy: -111.126 flat angles P-C4'-P energy: -77.132 tors. eta vs tors. theta energy: -174.080 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: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -1904.886060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.886060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.552046 (E_RNA) where: Base-Base interactions energy: -1371.073 where: short stacking energy: -558.456 Base-Backbone interact. energy: -0.054 local terms energy: -538.425345 where: bonds (distance) C4'-P energy: -77.775 bonds (distance) P-C4' energy: -89.647 flat angles C4'-P-C4' energy: -117.584 flat angles P-C4'-P energy: -71.475 tors. eta vs tors. theta energy: -181.945 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -1814.026727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.026727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.637778 (E_RNA) where: Base-Base interactions energy: -1302.268 where: short stacking energy: -539.445 Base-Backbone interact. energy: -0.663 local terms energy: -516.706726 where: bonds (distance) C4'-P energy: -88.156 bonds (distance) P-C4' energy: -76.703 flat angles C4'-P-C4' energy: -110.954 flat angles P-C4'-P energy: -72.190 tors. eta vs tors. theta energy: -168.703 Dist. restrs. and SS energy: 5.611 (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: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -1700.380856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.380856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.515152 (E_RNA) where: Base-Base interactions energy: -1229.381 where: short stacking energy: -491.808 Base-Backbone interact. energy: -0.906 local terms energy: -482.228235 where: bonds (distance) C4'-P energy: -71.518 bonds (distance) P-C4' energy: -93.131 flat angles C4'-P-C4' energy: -104.434 flat angles P-C4'-P energy: -63.267 tors. eta vs tors. theta energy: -149.878 Dist. restrs. and SS energy: 12.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -1575.747348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.747348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.260683 (E_RNA) where: Base-Base interactions energy: -1143.946 where: short stacking energy: -441.518 Base-Backbone interact. energy: -1.663 local terms energy: -454.651754 where: bonds (distance) C4'-P energy: -82.111 bonds (distance) P-C4' energy: -78.260 flat angles C4'-P-C4' energy: -102.611 flat angles P-C4'-P energy: -57.785 tors. eta vs tors. theta energy: -133.885 Dist. restrs. and SS energy: 24.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -1589.755382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.755382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.945575 (E_RNA) where: Base-Base interactions energy: -1144.472 where: short stacking energy: -460.269 Base-Backbone interact. energy: -0.940 local terms energy: -457.534184 where: bonds (distance) C4'-P energy: -77.489 bonds (distance) P-C4' energy: -77.459 flat angles C4'-P-C4' energy: -102.615 flat angles P-C4'-P energy: -58.635 tors. eta vs tors. theta energy: -141.337 Dist. restrs. and SS energy: 13.190 (S_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: 149 Temperature: 0.900000 Total energy: -2105.942554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.942554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.919719 (E_RNA) where: Base-Base interactions energy: -1526.959 where: short stacking energy: -618.558 Base-Backbone interact. energy: -0.648 local terms energy: -586.312920 where: bonds (distance) C4'-P energy: -85.203 bonds (distance) P-C4' energy: -98.687 flat angles C4'-P-C4' energy: -127.516 flat angles P-C4'-P energy: -89.162 tors. eta vs tors. theta energy: -185.746 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -2055.171876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.171876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.116185 (E_RNA) where: Base-Base interactions energy: -1468.339 where: short stacking energy: -609.317 Base-Backbone interact. energy: -0.701 local terms energy: -591.076461 where: bonds (distance) C4'-P energy: -97.177 bonds (distance) P-C4' energy: -92.938 flat angles C4'-P-C4' energy: -114.662 flat angles P-C4'-P energy: -93.048 tors. eta vs tors. theta energy: -193.252 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -2024.680520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.680520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.089427 (E_RNA) where: Base-Base interactions energy: -1421.736 where: short stacking energy: -586.356 Base-Backbone interact. energy: -0.218 local terms energy: -609.134890 where: bonds (distance) C4'-P energy: -105.991 bonds (distance) P-C4' energy: -105.254 flat angles C4'-P-C4' energy: -119.239 flat angles P-C4'-P energy: -88.956 tors. eta vs tors. theta energy: -189.696 Dist. restrs. and SS energy: 6.409 (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: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1957.279998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.279998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.766551 (E_RNA) where: Base-Base interactions energy: -1397.964 where: short stacking energy: -582.303 Base-Backbone interact. energy: -0.791 local terms energy: -564.011753 where: bonds (distance) C4'-P energy: -95.912 bonds (distance) P-C4' energy: -88.368 flat angles C4'-P-C4' energy: -119.253 flat angles P-C4'-P energy: -83.441 tors. eta vs tors. theta energy: -177.037 Dist. restrs. and SS energy: 5.487 (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: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1949.284730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.284730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.867068 (E_RNA) where: Base-Base interactions energy: -1420.982 where: short stacking energy: -568.767 Base-Backbone interact. energy: -0.423 local terms energy: -534.462366 where: bonds (distance) C4'-P energy: -80.223 bonds (distance) P-C4' energy: -90.450 flat angles C4'-P-C4' energy: -105.946 flat angles P-C4'-P energy: -80.239 tors. eta vs tors. theta energy: -177.604 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: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -1901.006582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.006582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.320133 (E_RNA) where: Base-Base interactions energy: -1374.082 where: short stacking energy: -548.383 Base-Backbone interact. energy: -1.253 local terms energy: -530.984808 where: bonds (distance) C4'-P energy: -79.176 bonds (distance) P-C4' energy: -86.767 flat angles C4'-P-C4' energy: -115.614 flat angles P-C4'-P energy: -72.024 tors. eta vs tors. theta energy: -177.404 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1875.609349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.609349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.105058 (E_RNA) where: Base-Base interactions energy: -1325.560 where: short stacking energy: -541.892 Base-Backbone interact. energy: -0.911 local terms energy: -554.633495 where: bonds (distance) C4'-P energy: -91.405 bonds (distance) P-C4' energy: -103.173 flat angles C4'-P-C4' energy: -116.947 flat angles P-C4'-P energy: -69.360 tors. eta vs tors. theta energy: -173.748 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -1612.204678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.204678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.627782 (E_RNA) where: Base-Base interactions energy: -1166.788 where: short stacking energy: -441.883 Base-Backbone interact. energy: 3.251 local terms energy: -460.090599 where: bonds (distance) C4'-P energy: -79.167 bonds (distance) P-C4' energy: -93.873 flat angles C4'-P-C4' energy: -100.401 flat angles P-C4'-P energy: -55.720 tors. eta vs tors. theta energy: -130.929 Dist. restrs. and SS energy: 11.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -1549.110316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1549.110316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1569.387030 (E_RNA) where: Base-Base interactions energy: -1133.897 where: short stacking energy: -429.843 Base-Backbone interact. energy: -1.587 local terms energy: -433.903143 where: bonds (distance) C4'-P energy: -72.561 bonds (distance) P-C4' energy: -81.396 flat angles C4'-P-C4' energy: -87.955 flat angles P-C4'-P energy: -71.013 tors. eta vs tors. theta energy: -120.979 Dist. restrs. and SS energy: 20.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -1581.111704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.111704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.949634 (E_RNA) where: Base-Base interactions energy: -1147.792 where: short stacking energy: -432.055 Base-Backbone interact. energy: 1.205 local terms energy: -445.362244 where: bonds (distance) C4'-P energy: -85.394 bonds (distance) P-C4' energy: -66.377 flat angles C4'-P-C4' energy: -96.862 flat angles P-C4'-P energy: -68.559 tors. eta vs tors. theta energy: -128.171 Dist. restrs. and SS energy: 10.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -2119.359776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.359776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.884106 (E_RNA) where: Base-Base interactions energy: -1518.327 where: short stacking energy: -622.861 Base-Backbone interact. energy: -0.304 local terms energy: -608.252547 where: bonds (distance) C4'-P energy: -102.581 bonds (distance) P-C4' energy: -100.280 flat angles C4'-P-C4' energy: -123.298 flat angles P-C4'-P energy: -89.497 tors. eta vs tors. theta energy: -192.596 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -2066.331629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.331629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.751826 (E_RNA) where: Base-Base interactions energy: -1479.638 where: short stacking energy: -601.427 Base-Backbone interact. energy: -0.749 local terms energy: -590.364852 where: bonds (distance) C4'-P energy: -97.639 bonds (distance) P-C4' energy: -93.708 flat angles C4'-P-C4' energy: -121.671 flat angles P-C4'-P energy: -88.412 tors. eta vs tors. theta energy: -188.935 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: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -2011.100799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.100799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.605286 (E_RNA) where: Base-Base interactions energy: -1443.123 where: short stacking energy: -604.834 Base-Backbone interact. energy: -0.509 local terms energy: -571.972807 where: bonds (distance) C4'-P energy: -81.581 bonds (distance) P-C4' energy: -99.152 flat angles C4'-P-C4' energy: -127.847 flat angles P-C4'-P energy: -80.464 tors. eta vs tors. theta energy: -182.929 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1997.054994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.054994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.026621 (E_RNA) where: Base-Base interactions energy: -1413.455 where: short stacking energy: -570.590 Base-Backbone interact. energy: -0.511 local terms energy: -589.060854 where: bonds (distance) C4'-P energy: -95.547 bonds (distance) P-C4' energy: -97.775 flat angles C4'-P-C4' energy: -126.577 flat angles P-C4'-P energy: -77.040 tors. eta vs tors. theta energy: -192.123 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1906.525667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.525667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.049165 (E_RNA) where: Base-Base interactions energy: -1336.513 where: short stacking energy: -550.991 Base-Backbone interact. energy: -2.018 local terms energy: -572.518140 where: bonds (distance) C4'-P energy: -97.913 bonds (distance) P-C4' energy: -101.714 flat angles C4'-P-C4' energy: -110.565 flat angles P-C4'-P energy: -79.753 tors. eta vs tors. theta energy: -182.573 Dist. restrs. and SS energy: 4.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1876.572609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.572609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.519302 (E_RNA) where: Base-Base interactions energy: -1343.929 where: short stacking energy: -541.735 Base-Backbone interact. energy: -0.190 local terms energy: -542.400597 where: bonds (distance) C4'-P energy: -92.167 bonds (distance) P-C4' energy: -91.344 flat angles C4'-P-C4' energy: -106.949 flat angles P-C4'-P energy: -73.263 tors. eta vs tors. theta energy: -178.677 Dist. restrs. and SS energy: 9.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -1869.185736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.185736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.967944 (E_RNA) where: Base-Base interactions energy: -1346.147 where: short stacking energy: -528.896 Base-Backbone interact. energy: 0.050 local terms energy: -531.870896 where: bonds (distance) C4'-P energy: -80.371 bonds (distance) P-C4' energy: -83.880 flat angles C4'-P-C4' energy: -111.526 flat angles P-C4'-P energy: -80.971 tors. eta vs tors. theta energy: -175.124 Dist. restrs. and SS energy: 8.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -1658.534926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.534926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.638033 (E_RNA) where: Base-Base interactions energy: -1191.581 where: short stacking energy: -477.393 Base-Backbone interact. energy: -0.555 local terms energy: -482.501853 where: bonds (distance) C4'-P energy: -72.983 bonds (distance) P-C4' energy: -82.725 flat angles C4'-P-C4' energy: -99.171 flat angles P-C4'-P energy: -75.883 tors. eta vs tors. theta energy: -151.740 Dist. restrs. and SS energy: 16.103 (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: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -1584.011566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.011566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.566278 (E_RNA) where: Base-Base interactions energy: -1142.729 where: short stacking energy: -433.311 Base-Backbone interact. energy: -1.202 local terms energy: -453.634939 where: bonds (distance) C4'-P energy: -75.658 bonds (distance) P-C4' energy: -89.245 flat angles C4'-P-C4' energy: -94.144 flat angles P-C4'-P energy: -59.472 tors. eta vs tors. theta energy: -135.116 Dist. restrs. and SS energy: 13.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -1572.866853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.866853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.522766 (E_RNA) where: Base-Base interactions energy: -1137.607 where: short stacking energy: -445.722 Base-Backbone interact. energy: 0.378 local terms energy: -446.293636 where: bonds (distance) C4'-P energy: -69.661 bonds (distance) P-C4' energy: -89.533 flat angles C4'-P-C4' energy: -89.162 flat angles P-C4'-P energy: -65.937 tors. eta vs tors. theta energy: -131.999 Dist. restrs. and SS energy: 10.656 (S_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: 151 Temperature: 0.900000 Total energy: -2109.967505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.967505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.223162 (E_RNA) where: Base-Base interactions energy: -1486.454 where: short stacking energy: -589.442 Base-Backbone interact. energy: -1.860 local terms energy: -627.909893 where: bonds (distance) C4'-P energy: -112.056 bonds (distance) P-C4' energy: -109.369 flat angles C4'-P-C4' energy: -131.509 flat angles P-C4'-P energy: -86.920 tors. eta vs tors. theta energy: -188.056 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -2073.530894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.530894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.241202 (E_RNA) where: Base-Base interactions energy: -1468.373 where: short stacking energy: -603.881 Base-Backbone interact. energy: 2.843 local terms energy: -613.711688 where: bonds (distance) C4'-P energy: -124.473 bonds (distance) P-C4' energy: -95.245 flat angles C4'-P-C4' energy: -121.700 flat angles P-C4'-P energy: -83.719 tors. eta vs tors. theta energy: -188.575 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -2029.935633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.935633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.398884 (E_RNA) where: Base-Base interactions energy: -1455.132 where: short stacking energy: -607.825 Base-Backbone interact. energy: -0.368 local terms energy: -577.898631 where: bonds (distance) C4'-P energy: -105.404 bonds (distance) P-C4' energy: -73.268 flat angles C4'-P-C4' energy: -127.422 flat angles P-C4'-P energy: -79.217 tors. eta vs tors. theta energy: -192.588 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1985.479042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.479042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.908230 (E_RNA) where: Base-Base interactions energy: -1412.409 where: short stacking energy: -582.729 Base-Backbone interact. energy: -0.781 local terms energy: -576.718106 where: bonds (distance) C4'-P energy: -112.974 bonds (distance) P-C4' energy: -98.437 flat angles C4'-P-C4' energy: -114.389 flat angles P-C4'-P energy: -68.209 tors. eta vs tors. theta energy: -182.710 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -1940.270860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.270860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.055007 (E_RNA) where: Base-Base interactions energy: -1410.645 where: short stacking energy: -566.999 Base-Backbone interact. energy: -0.645 local terms energy: -532.764570 where: bonds (distance) C4'-P energy: -82.444 bonds (distance) P-C4' energy: -86.186 flat angles C4'-P-C4' energy: -109.800 flat angles P-C4'-P energy: -77.968 tors. eta vs tors. theta energy: -176.366 Dist. restrs. and SS energy: 3.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1863.723735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.723735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.835036 (E_RNA) where: Base-Base interactions energy: -1306.936 where: short stacking energy: -541.145 Base-Backbone interact. energy: 1.719 local terms energy: -563.618128 where: bonds (distance) C4'-P energy: -99.827 bonds (distance) P-C4' energy: -97.820 flat angles C4'-P-C4' energy: -116.654 flat angles P-C4'-P energy: -85.540 tors. eta vs tors. theta energy: -163.778 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1806.145062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.145062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.220968 (E_RNA) where: Base-Base interactions energy: -1301.296 where: short stacking energy: -538.557 Base-Backbone interact. energy: -0.196 local terms energy: -509.729054 where: bonds (distance) C4'-P energy: -80.796 bonds (distance) P-C4' energy: -89.250 flat angles C4'-P-C4' energy: -102.789 flat angles P-C4'-P energy: -71.965 tors. eta vs tors. theta energy: -164.929 Dist. restrs. and SS energy: 5.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -1642.205765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.205765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.471360 (E_RNA) where: Base-Base interactions energy: -1143.012 where: short stacking energy: -468.682 Base-Backbone interact. energy: -1.011 local terms energy: -515.448254 where: bonds (distance) C4'-P energy: -102.053 bonds (distance) P-C4' energy: -91.803 flat angles C4'-P-C4' energy: -100.774 flat angles P-C4'-P energy: -77.045 tors. eta vs tors. theta energy: -143.774 Dist. restrs. and SS energy: 17.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -1627.378375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.378375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.681073 (E_RNA) where: Base-Base interactions energy: -1183.476 where: short stacking energy: -477.687 Base-Backbone interact. energy: 1.184 local terms energy: -457.388328 where: bonds (distance) C4'-P energy: -74.587 bonds (distance) P-C4' energy: -84.944 flat angles C4'-P-C4' energy: -99.633 flat angles P-C4'-P energy: -56.886 tors. eta vs tors. theta energy: -141.339 Dist. restrs. and SS energy: 12.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -1568.734528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.734528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.604662 (E_RNA) where: Base-Base interactions energy: -1151.825 where: short stacking energy: -434.931 Base-Backbone interact. energy: 2.453 local terms energy: -429.233282 where: bonds (distance) C4'-P energy: -67.343 bonds (distance) P-C4' energy: -73.131 flat angles C4'-P-C4' energy: -89.522 flat angles P-C4'-P energy: -64.272 tors. eta vs tors. theta energy: -134.966 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: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -2098.194171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.194171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.422260 (E_RNA) where: Base-Base interactions energy: -1492.915 where: short stacking energy: -612.031 Base-Backbone interact. energy: -0.773 local terms energy: -609.733561 where: bonds (distance) C4'-P energy: -114.544 bonds (distance) P-C4' energy: -100.490 flat angles C4'-P-C4' energy: -122.706 flat angles P-C4'-P energy: -85.554 tors. eta vs tors. theta energy: -186.440 Dist. restrs. and SS energy: 5.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -2052.707122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.707122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.841549 (E_RNA) where: Base-Base interactions energy: -1467.544 where: short stacking energy: -582.962 Base-Backbone interact. energy: 0.972 local terms energy: -591.269576 where: bonds (distance) C4'-P energy: -100.222 bonds (distance) P-C4' energy: -110.021 flat angles C4'-P-C4' energy: -113.982 flat angles P-C4'-P energy: -81.458 tors. eta vs tors. theta energy: -185.586 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: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -2000.933556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.933556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.764116 (E_RNA) where: Base-Base interactions energy: -1433.320 where: short stacking energy: -592.917 Base-Backbone interact. energy: 1.559 local terms energy: -575.002702 where: bonds (distance) C4'-P energy: -93.750 bonds (distance) P-C4' energy: -101.146 flat angles C4'-P-C4' energy: -115.215 flat angles P-C4'-P energy: -77.527 tors. eta vs tors. theta energy: -187.365 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -2006.922207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.922207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.382706 (E_RNA) where: Base-Base interactions energy: -1421.384 where: short stacking energy: -590.919 Base-Backbone interact. energy: -0.373 local terms energy: -592.625170 where: bonds (distance) C4'-P energy: -105.768 bonds (distance) P-C4' energy: -92.627 flat angles C4'-P-C4' energy: -122.812 flat angles P-C4'-P energy: -80.403 tors. eta vs tors. theta energy: -191.016 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1924.298446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.298446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.776860 (E_RNA) where: Base-Base interactions energy: -1382.524 where: short stacking energy: -558.236 Base-Backbone interact. energy: -1.119 local terms energy: -545.133146 where: bonds (distance) C4'-P energy: -85.869 bonds (distance) P-C4' energy: -89.409 flat angles C4'-P-C4' energy: -113.457 flat angles P-C4'-P energy: -78.489 tors. eta vs tors. theta energy: -177.909 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -1856.104448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.104448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.801558 (E_RNA) where: Base-Base interactions energy: -1358.092 where: short stacking energy: -556.632 Base-Backbone interact. energy: -0.429 local terms energy: -505.281399 where: bonds (distance) C4'-P energy: -79.680 bonds (distance) P-C4' energy: -86.217 flat angles C4'-P-C4' energy: -105.821 flat angles P-C4'-P energy: -71.852 tors. eta vs tors. theta energy: -161.711 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -1821.894986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.894986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.341739 (E_RNA) where: Base-Base interactions energy: -1314.573 where: short stacking energy: -532.235 Base-Backbone interact. energy: 0.524 local terms energy: -513.291851 where: bonds (distance) C4'-P energy: -85.519 bonds (distance) P-C4' energy: -92.754 flat angles C4'-P-C4' energy: -104.019 flat angles P-C4'-P energy: -76.208 tors. eta vs tors. theta energy: -154.793 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -1651.786593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.786593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.394800 (E_RNA) where: Base-Base interactions energy: -1207.735 where: short stacking energy: -472.807 Base-Backbone interact. energy: -0.060 local terms energy: -458.600011 where: bonds (distance) C4'-P energy: -76.058 bonds (distance) P-C4' energy: -73.575 flat angles C4'-P-C4' energy: -104.959 flat angles P-C4'-P energy: -55.222 tors. eta vs tors. theta energy: -148.786 Dist. restrs. and SS energy: 14.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -1654.446338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.446338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.152039 (E_RNA) where: Base-Base interactions energy: -1201.815 where: short stacking energy: -500.517 Base-Backbone interact. energy: -0.931 local terms energy: -459.406646 where: bonds (distance) C4'-P energy: -82.183 bonds (distance) P-C4' energy: -74.901 flat angles C4'-P-C4' energy: -108.231 flat angles P-C4'-P energy: -57.735 tors. eta vs tors. theta energy: -136.355 Dist. restrs. and SS energy: 7.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -1538.046797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.046797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.582405 (E_RNA) where: Base-Base interactions energy: -1110.553 where: short stacking energy: -441.014 Base-Backbone interact. energy: -0.635 local terms energy: -441.394790 where: bonds (distance) C4'-P energy: -74.840 bonds (distance) P-C4' energy: -74.573 flat angles C4'-P-C4' energy: -96.556 flat angles P-C4'-P energy: -62.752 tors. eta vs tors. theta energy: -132.674 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -2110.409018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.409018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.194621 (E_RNA) where: Base-Base interactions energy: -1496.191 where: short stacking energy: -606.328 Base-Backbone interact. energy: -1.820 local terms energy: -618.184315 where: bonds (distance) C4'-P energy: -113.113 bonds (distance) P-C4' energy: -112.136 flat angles C4'-P-C4' energy: -122.174 flat angles P-C4'-P energy: -77.639 tors. eta vs tors. theta energy: -193.122 Dist. restrs. and SS energy: 5.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -2079.915132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.915132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.624426 (E_RNA) where: Base-Base interactions energy: -1476.401 where: short stacking energy: -607.044 Base-Backbone interact. energy: -1.228 local terms energy: -607.994792 where: bonds (distance) C4'-P energy: -94.239 bonds (distance) P-C4' energy: -108.009 flat angles C4'-P-C4' energy: -126.064 flat angles P-C4'-P energy: -90.812 tors. eta vs tors. theta energy: -188.870 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -2037.203195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.203195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.227159 (E_RNA) where: Base-Base interactions energy: -1431.692 where: short stacking energy: -598.771 Base-Backbone interact. energy: 0.352 local terms energy: -609.886953 where: bonds (distance) C4'-P energy: -107.085 bonds (distance) P-C4' energy: -103.919 flat angles C4'-P-C4' energy: -126.325 flat angles P-C4'-P energy: -79.088 tors. eta vs tors. theta energy: -193.470 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -2006.379091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.379091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.068571 (E_RNA) where: Base-Base interactions energy: -1434.476 where: short stacking energy: -582.224 Base-Backbone interact. energy: 1.310 local terms energy: -580.903414 where: bonds (distance) C4'-P energy: -88.822 bonds (distance) P-C4' energy: -86.579 flat angles C4'-P-C4' energy: -130.539 flat angles P-C4'-P energy: -87.777 tors. eta vs tors. theta energy: -187.186 Dist. restrs. and SS energy: 7.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1914.105196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.105196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.374664 (E_RNA) where: Base-Base interactions energy: -1369.164 where: short stacking energy: -562.544 Base-Backbone interact. energy: -0.717 local terms energy: -548.493648 where: bonds (distance) C4'-P energy: -68.030 bonds (distance) P-C4' energy: -103.740 flat angles C4'-P-C4' energy: -114.270 flat angles P-C4'-P energy: -87.927 tors. eta vs tors. theta energy: -174.527 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1872.905096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.905096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.617729 (E_RNA) where: Base-Base interactions energy: -1335.248 where: short stacking energy: -548.432 Base-Backbone interact. energy: 0.287 local terms energy: -546.656810 where: bonds (distance) C4'-P energy: -95.024 bonds (distance) P-C4' energy: -97.598 flat angles C4'-P-C4' energy: -107.792 flat angles P-C4'-P energy: -79.161 tors. eta vs tors. theta energy: -167.082 Dist. restrs. and SS energy: 8.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1828.192937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.192937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.056492 (E_RNA) where: Base-Base interactions energy: -1294.008 where: short stacking energy: -528.022 Base-Backbone interact. energy: -0.435 local terms energy: -537.613665 where: bonds (distance) C4'-P energy: -83.697 bonds (distance) P-C4' energy: -91.014 flat angles C4'-P-C4' energy: -114.023 flat angles P-C4'-P energy: -79.333 tors. eta vs tors. theta energy: -169.547 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: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -1700.661315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.661315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.866620 (E_RNA) where: Base-Base interactions energy: -1204.526 where: short stacking energy: -500.155 Base-Backbone interact. energy: 1.020 local terms energy: -508.360432 where: bonds (distance) C4'-P energy: -80.613 bonds (distance) P-C4' energy: -96.458 flat angles C4'-P-C4' energy: -109.239 flat angles P-C4'-P energy: -69.182 tors. eta vs tors. theta energy: -152.869 Dist. restrs. and SS energy: 11.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -1620.564082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.564082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.029397 (E_RNA) where: Base-Base interactions energy: -1192.440 where: short stacking energy: -466.339 Base-Backbone interact. energy: -1.147 local terms energy: -446.442158 where: bonds (distance) C4'-P energy: -86.188 bonds (distance) P-C4' energy: -65.597 flat angles C4'-P-C4' energy: -99.736 flat angles P-C4'-P energy: -61.084 tors. eta vs tors. theta energy: -133.837 Dist. restrs. and SS energy: 19.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -1527.075312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.075312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.950317 (E_RNA) where: Base-Base interactions energy: -1097.546 where: short stacking energy: -434.840 Base-Backbone interact. energy: 0.581 local terms energy: -445.985063 where: bonds (distance) C4'-P energy: -84.640 bonds (distance) P-C4' energy: -92.542 flat angles C4'-P-C4' energy: -82.214 flat angles P-C4'-P energy: -61.950 tors. eta vs tors. theta energy: -124.640 Dist. restrs. and SS energy: 15.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -2105.027938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.027938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.464671 (E_RNA) where: Base-Base interactions energy: -1503.839 where: short stacking energy: -615.289 Base-Backbone interact. energy: -1.087 local terms energy: -605.538799 where: bonds (distance) C4'-P energy: -100.278 bonds (distance) P-C4' energy: -99.849 flat angles C4'-P-C4' energy: -124.126 flat angles P-C4'-P energy: -92.363 tors. eta vs tors. theta energy: -188.922 Dist. restrs. and SS energy: 5.437 (S_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: -2058.130894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.130894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.058628 (E_RNA) where: Base-Base interactions energy: -1493.923 where: short stacking energy: -606.017 Base-Backbone interact. energy: -1.606 local terms energy: -570.529522 where: bonds (distance) C4'-P energy: -82.572 bonds (distance) P-C4' energy: -88.653 flat angles C4'-P-C4' energy: -118.758 flat angles P-C4'-P energy: -89.947 tors. eta vs tors. theta energy: -190.599 Dist. restrs. and SS energy: 7.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -2038.425513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.425513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.716380 (E_RNA) where: Base-Base interactions energy: -1465.506 where: short stacking energy: -603.683 Base-Backbone interact. energy: 3.089 local terms energy: -583.299256 where: bonds (distance) C4'-P energy: -94.368 bonds (distance) P-C4' energy: -89.632 flat angles C4'-P-C4' energy: -117.342 flat angles P-C4'-P energy: -97.633 tors. eta vs tors. theta energy: -184.324 Dist. restrs. and SS energy: 7.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1976.802695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.802695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.462052 (E_RNA) where: Base-Base interactions energy: -1403.107 where: short stacking energy: -554.361 Base-Backbone interact. energy: -1.547 local terms energy: -579.807992 where: bonds (distance) C4'-P energy: -87.269 bonds (distance) P-C4' energy: -92.288 flat angles C4'-P-C4' energy: -124.278 flat angles P-C4'-P energy: -88.433 tors. eta vs tors. theta energy: -187.541 Dist. restrs. and SS energy: 7.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -1930.023711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.023711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.924219 (E_RNA) where: Base-Base interactions energy: -1367.530 where: short stacking energy: -566.470 Base-Backbone interact. energy: -1.136 local terms energy: -566.257957 where: bonds (distance) C4'-P energy: -94.016 bonds (distance) P-C4' energy: -102.156 flat angles C4'-P-C4' energy: -111.845 flat angles P-C4'-P energy: -76.569 tors. eta vs tors. theta energy: -181.673 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1865.654388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.654388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.092852 (E_RNA) where: Base-Base interactions energy: -1317.913 where: short stacking energy: -533.073 Base-Backbone interact. energy: -0.588 local terms energy: -556.591781 where: bonds (distance) C4'-P energy: -91.596 bonds (distance) P-C4' energy: -101.356 flat angles C4'-P-C4' energy: -112.489 flat angles P-C4'-P energy: -80.460 tors. eta vs tors. theta energy: -170.691 Dist. restrs. and SS energy: 9.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -1832.266327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.266327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.326631 (E_RNA) where: Base-Base interactions energy: -1341.464 where: short stacking energy: -551.174 Base-Backbone interact. energy: 1.146 local terms energy: -498.008153 where: bonds (distance) C4'-P energy: -61.669 bonds (distance) P-C4' energy: -81.934 flat angles C4'-P-C4' energy: -107.897 flat angles P-C4'-P energy: -73.270 tors. eta vs tors. theta energy: -173.238 Dist. restrs. and SS energy: 6.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -1674.413143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.413143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.439192 (E_RNA) where: Base-Base interactions energy: -1199.691 where: short stacking energy: -463.304 Base-Backbone interact. energy: 0.539 local terms energy: -483.287093 where: bonds (distance) C4'-P energy: -89.802 bonds (distance) P-C4' energy: -85.204 flat angles C4'-P-C4' energy: -101.308 flat angles P-C4'-P energy: -61.967 tors. eta vs tors. theta energy: -145.007 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -1616.101467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.101467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.967799 (E_RNA) where: Base-Base interactions energy: -1161.437 where: short stacking energy: -462.820 Base-Backbone interact. energy: 1.062 local terms energy: -467.592911 where: bonds (distance) C4'-P energy: -91.618 bonds (distance) P-C4' energy: -71.437 flat angles C4'-P-C4' energy: -108.126 flat angles P-C4'-P energy: -60.093 tors. eta vs tors. theta energy: -136.319 Dist. restrs. and SS energy: 11.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -1548.357204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1548.357204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.415609 (E_RNA) where: Base-Base interactions energy: -1100.852 where: short stacking energy: -440.092 Base-Backbone interact. energy: -1.953 local terms energy: -462.610855 where: bonds (distance) C4'-P energy: -87.480 bonds (distance) P-C4' energy: -90.649 flat angles C4'-P-C4' energy: -92.091 flat angles P-C4'-P energy: -57.174 tors. eta vs tors. theta energy: -135.218 Dist. restrs. and SS energy: 17.058 (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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -2089.057007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.057007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.995494 (E_RNA) where: Base-Base interactions energy: -1487.681 where: short stacking energy: -603.523 Base-Backbone interact. energy: -1.488 local terms energy: -604.825979 where: bonds (distance) C4'-P energy: -96.776 bonds (distance) P-C4' energy: -111.969 flat angles C4'-P-C4' energy: -122.965 flat angles P-C4'-P energy: -82.116 tors. eta vs tors. theta energy: -191.000 Dist. restrs. and SS energy: 4.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -2074.465243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.465243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.451196 (E_RNA) where: Base-Base interactions energy: -1480.994 where: short stacking energy: -619.509 Base-Backbone interact. energy: -0.589 local terms energy: -597.868529 where: bonds (distance) C4'-P energy: -97.781 bonds (distance) P-C4' energy: -102.826 flat angles C4'-P-C4' energy: -121.677 flat angles P-C4'-P energy: -80.725 tors. eta vs tors. theta energy: -194.858 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: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -2033.914959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.914959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.789394 (E_RNA) where: Base-Base interactions energy: -1465.839 where: short stacking energy: -584.720 Base-Backbone interact. energy: -0.850 local terms energy: -580.101029 where: bonds (distance) C4'-P energy: -94.845 bonds (distance) P-C4' energy: -101.499 flat angles C4'-P-C4' energy: -119.024 flat angles P-C4'-P energy: -79.516 tors. eta vs tors. theta energy: -185.217 Dist. restrs. and SS energy: 12.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1972.178760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.178760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.022185 (E_RNA) where: Base-Base interactions energy: -1419.835 where: short stacking energy: -565.649 Base-Backbone interact. energy: 2.507 local terms energy: -562.693918 where: bonds (distance) C4'-P energy: -82.984 bonds (distance) P-C4' energy: -101.646 flat angles C4'-P-C4' energy: -122.599 flat angles P-C4'-P energy: -74.577 tors. eta vs tors. theta energy: -180.888 Dist. restrs. and SS energy: 7.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1948.548889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.548889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.728168 (E_RNA) where: Base-Base interactions energy: -1389.407 where: short stacking energy: -555.595 Base-Backbone interact. energy: 2.252 local terms energy: -565.573392 where: bonds (distance) C4'-P energy: -103.052 bonds (distance) P-C4' energy: -98.222 flat angles C4'-P-C4' energy: -116.119 flat angles P-C4'-P energy: -77.571 tors. eta vs tors. theta energy: -170.609 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -1879.045782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.045782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.103023 (E_RNA) where: Base-Base interactions energy: -1341.118 where: short stacking energy: -545.308 Base-Backbone interact. energy: -1.875 local terms energy: -541.110530 where: bonds (distance) C4'-P energy: -92.969 bonds (distance) P-C4' energy: -85.946 flat angles C4'-P-C4' energy: -114.420 flat angles P-C4'-P energy: -73.423 tors. eta vs tors. theta energy: -174.353 Dist. restrs. and SS energy: 5.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -1847.316914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.316914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.644945 (E_RNA) where: Base-Base interactions energy: -1317.309 where: short stacking energy: -524.982 Base-Backbone interact. energy: -0.107 local terms energy: -538.228744 where: bonds (distance) C4'-P energy: -93.536 bonds (distance) P-C4' energy: -97.079 flat angles C4'-P-C4' energy: -105.162 flat angles P-C4'-P energy: -73.448 tors. eta vs tors. theta energy: -169.004 Dist. restrs. and SS energy: 8.328 (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: 155 Temperature: 1.250000 Total energy: -1688.621093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.621093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.221548 (E_RNA) where: Base-Base interactions energy: -1219.852 where: short stacking energy: -473.923 Base-Backbone interact. energy: 0.538 local terms energy: -482.908510 where: bonds (distance) C4'-P energy: -80.586 bonds (distance) P-C4' energy: -81.792 flat angles C4'-P-C4' energy: -101.351 flat angles P-C4'-P energy: -69.142 tors. eta vs tors. theta energy: -150.038 Dist. restrs. and SS energy: 13.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -1601.052597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.052597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.044966 (E_RNA) where: Base-Base interactions energy: -1162.057 where: short stacking energy: -443.241 Base-Backbone interact. energy: -1.954 local terms energy: -453.033758 where: bonds (distance) C4'-P energy: -84.638 bonds (distance) P-C4' energy: -72.561 flat angles C4'-P-C4' energy: -99.734 flat angles P-C4'-P energy: -61.675 tors. eta vs tors. theta energy: -134.425 Dist. restrs. and SS energy: 15.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -1543.090126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1543.090126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.146648 (E_RNA) where: Base-Base interactions energy: -1124.304 where: short stacking energy: -460.360 Base-Backbone interact. energy: -2.060 local terms energy: -437.782147 where: bonds (distance) C4'-P energy: -77.313 bonds (distance) P-C4' energy: -85.269 flat angles C4'-P-C4' energy: -79.218 flat angles P-C4'-P energy: -50.773 tors. eta vs tors. theta energy: -145.209 Dist. restrs. and SS energy: 21.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -2106.465929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.465929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.742525 (E_RNA) where: Base-Base interactions energy: -1506.251 where: short stacking energy: -628.091 Base-Backbone interact. energy: -1.663 local terms energy: -602.828715 where: bonds (distance) C4'-P energy: -93.906 bonds (distance) P-C4' energy: -107.937 flat angles C4'-P-C4' energy: -123.614 flat angles P-C4'-P energy: -87.585 tors. eta vs tors. theta energy: -189.786 Dist. restrs. and SS energy: 4.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -2082.066628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.066628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.833518 (E_RNA) where: Base-Base interactions energy: -1482.287 where: short stacking energy: -603.596 Base-Backbone interact. energy: -1.216 local terms energy: -603.331201 where: bonds (distance) C4'-P energy: -107.186 bonds (distance) P-C4' energy: -93.087 flat angles C4'-P-C4' energy: -117.387 flat angles P-C4'-P energy: -91.310 tors. eta vs tors. theta energy: -194.361 Dist. restrs. and SS energy: 4.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -2022.974496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.974496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.468400 (E_RNA) where: Base-Base interactions energy: -1456.324 where: short stacking energy: -591.830 Base-Backbone interact. energy: -0.726 local terms energy: -574.418330 where: bonds (distance) C4'-P energy: -87.273 bonds (distance) P-C4' energy: -103.700 flat angles C4'-P-C4' energy: -118.109 flat angles P-C4'-P energy: -79.637 tors. eta vs tors. theta energy: -185.699 Dist. restrs. and SS energy: 8.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1987.075461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.075461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.320118 (E_RNA) where: Base-Base interactions energy: -1435.389 where: short stacking energy: -583.494 Base-Backbone interact. energy: -0.726 local terms energy: -559.205058 where: bonds (distance) C4'-P energy: -90.325 bonds (distance) P-C4' energy: -95.333 flat angles C4'-P-C4' energy: -117.757 flat angles P-C4'-P energy: -76.341 tors. eta vs tors. theta energy: -179.450 Dist. restrs. and SS energy: 8.245 (S_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: 156 Temperature: 1.100000 Total energy: -1912.997909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.997909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.007122 (E_RNA) where: Base-Base interactions energy: -1375.015 where: short stacking energy: -555.861 Base-Backbone interact. energy: -0.198 local terms energy: -541.794411 where: bonds (distance) C4'-P energy: -83.758 bonds (distance) P-C4' energy: -83.930 flat angles C4'-P-C4' energy: -106.937 flat angles P-C4'-P energy: -83.239 tors. eta vs tors. theta energy: -183.929 Dist. restrs. and SS energy: 4.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -1867.332898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.332898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.190230 (E_RNA) where: Base-Base interactions energy: -1348.881 where: short stacking energy: -571.088 Base-Backbone interact. energy: 0.917 local terms energy: -524.226354 where: bonds (distance) C4'-P energy: -91.797 bonds (distance) P-C4' energy: -81.266 flat angles C4'-P-C4' energy: -117.960 flat angles P-C4'-P energy: -61.908 tors. eta vs tors. theta energy: -171.295 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -1854.697095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.697095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.326716 (E_RNA) where: Base-Base interactions energy: -1347.827 where: short stacking energy: -554.646 Base-Backbone interact. energy: 0.725 local terms energy: -511.224623 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -88.949 flat angles C4'-P-C4' energy: -115.397 flat angles P-C4'-P energy: -68.976 tors. eta vs tors. theta energy: -171.878 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -1720.131425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.131425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.767565 (E_RNA) where: Base-Base interactions energy: -1245.005 where: short stacking energy: -490.870 Base-Backbone interact. energy: 0.117 local terms energy: -485.879535 where: bonds (distance) C4'-P energy: -81.822 bonds (distance) P-C4' energy: -87.560 flat angles C4'-P-C4' energy: -95.041 flat angles P-C4'-P energy: -74.924 tors. eta vs tors. theta energy: -146.531 Dist. restrs. and SS energy: 10.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -1623.688462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.688462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.778274 (E_RNA) where: Base-Base interactions energy: -1183.600 where: short stacking energy: -472.885 Base-Backbone interact. energy: 1.343 local terms energy: -460.521255 where: bonds (distance) C4'-P energy: -85.665 bonds (distance) P-C4' energy: -79.681 flat angles C4'-P-C4' energy: -93.095 flat angles P-C4'-P energy: -65.708 tors. eta vs tors. theta energy: -136.372 Dist. restrs. and SS energy: 19.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -1521.881826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.881826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.046881 (E_RNA) where: Base-Base interactions energy: -1122.352 where: short stacking energy: -441.879 Base-Backbone interact. energy: 9.052 local terms energy: -441.746473 where: bonds (distance) C4'-P energy: -82.221 bonds (distance) P-C4' energy: -86.666 flat angles C4'-P-C4' energy: -94.884 flat angles P-C4'-P energy: -57.371 tors. eta vs tors. theta energy: -120.604 Dist. restrs. and SS energy: 33.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -2103.436563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.436563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.478874 (E_RNA) where: Base-Base interactions energy: -1508.416 where: short stacking energy: -610.959 Base-Backbone interact. energy: -1.376 local terms energy: -597.687630 where: bonds (distance) C4'-P energy: -91.669 bonds (distance) P-C4' energy: -101.850 flat angles C4'-P-C4' energy: -124.660 flat angles P-C4'-P energy: -87.658 tors. eta vs tors. theta energy: -191.851 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: 2, replica: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -2088.994055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.994055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.567699 (E_RNA) where: Base-Base interactions energy: -1474.287 where: short stacking energy: -601.479 Base-Backbone interact. energy: -0.800 local terms energy: -620.481104 where: bonds (distance) C4'-P energy: -110.178 bonds (distance) P-C4' energy: -108.902 flat angles C4'-P-C4' energy: -114.015 flat angles P-C4'-P energy: -95.249 tors. eta vs tors. theta energy: -192.136 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -2025.365504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.365504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.695707 (E_RNA) where: Base-Base interactions energy: -1435.738 where: short stacking energy: -578.729 Base-Backbone interact. energy: -1.837 local terms energy: -593.120970 where: bonds (distance) C4'-P energy: -92.595 bonds (distance) P-C4' energy: -97.365 flat angles C4'-P-C4' energy: -127.735 flat angles P-C4'-P energy: -86.649 tors. eta vs tors. theta energy: -188.776 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -2018.388322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.388322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.302584 (E_RNA) where: Base-Base interactions energy: -1426.182 where: short stacking energy: -589.776 Base-Backbone interact. energy: -0.310 local terms energy: -601.810039 where: bonds (distance) C4'-P energy: -110.693 bonds (distance) P-C4' energy: -93.025 flat angles C4'-P-C4' energy: -119.734 flat angles P-C4'-P energy: -84.660 tors. eta vs tors. theta energy: -193.698 Dist. restrs. and SS energy: 9.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1920.304194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.304194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.314270 (E_RNA) where: Base-Base interactions energy: -1369.105 where: short stacking energy: -553.457 Base-Backbone interact. energy: -1.072 local terms energy: -555.137937 where: bonds (distance) C4'-P energy: -86.681 bonds (distance) P-C4' energy: -99.929 flat angles C4'-P-C4' energy: -119.622 flat angles P-C4'-P energy: -75.333 tors. eta vs tors. theta energy: -173.573 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -1864.968419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.968419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.651435 (E_RNA) where: Base-Base interactions energy: -1331.061 where: short stacking energy: -538.144 Base-Backbone interact. energy: -1.497 local terms energy: -537.093088 where: bonds (distance) C4'-P energy: -83.440 bonds (distance) P-C4' energy: -97.828 flat angles C4'-P-C4' energy: -109.325 flat angles P-C4'-P energy: -75.106 tors. eta vs tors. theta energy: -171.395 Dist. restrs. and SS energy: 4.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -1820.177920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.177920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.652397 (E_RNA) where: Base-Base interactions energy: -1312.716 where: short stacking energy: -530.724 Base-Backbone interact. energy: -0.580 local terms energy: -511.355969 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -96.454 flat angles C4'-P-C4' energy: -106.116 flat angles P-C4'-P energy: -66.371 tors. eta vs tors. theta energy: -169.929 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -1719.069674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.069674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.073028 (E_RNA) where: Base-Base interactions energy: -1238.448 where: short stacking energy: -502.457 Base-Backbone interact. energy: 1.569 local terms energy: -496.193675 where: bonds (distance) C4'-P energy: -92.977 bonds (distance) P-C4' energy: -70.163 flat angles C4'-P-C4' energy: -118.247 flat angles P-C4'-P energy: -56.137 tors. eta vs tors. theta energy: -158.670 Dist. restrs. and SS energy: 14.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -1606.587733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.587733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.607233 (E_RNA) where: Base-Base interactions energy: -1176.892 where: short stacking energy: -461.566 Base-Backbone interact. energy: 3.585 local terms energy: -447.300272 where: bonds (distance) C4'-P energy: -86.507 bonds (distance) P-C4' energy: -72.980 flat angles C4'-P-C4' energy: -79.322 flat angles P-C4'-P energy: -71.056 tors. eta vs tors. theta energy: -137.436 Dist. restrs. and SS energy: 14.019 (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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -1521.495905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.495905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.297890 (E_RNA) where: Base-Base interactions energy: -1095.052 where: short stacking energy: -424.084 Base-Backbone interact. energy: 3.216 local terms energy: -454.461263 where: bonds (distance) C4'-P energy: -74.144 bonds (distance) P-C4' energy: -93.841 flat angles C4'-P-C4' energy: -109.030 flat angles P-C4'-P energy: -59.505 tors. eta vs tors. theta energy: -117.943 Dist. restrs. and SS energy: 24.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -2105.381206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.381206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.282108 (E_RNA) where: Base-Base interactions energy: -1504.597 where: short stacking energy: -616.723 Base-Backbone interact. energy: -2.021 local terms energy: -603.664585 where: bonds (distance) C4'-P energy: -104.031 bonds (distance) P-C4' energy: -102.387 flat angles C4'-P-C4' energy: -122.329 flat angles P-C4'-P energy: -82.078 tors. eta vs tors. theta energy: -192.839 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -2096.227702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.227702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.546134 (E_RNA) where: Base-Base interactions energy: -1486.877 where: short stacking energy: -598.721 Base-Backbone interact. energy: -3.807 local terms energy: -612.861770 where: bonds (distance) C4'-P energy: -108.163 bonds (distance) P-C4' energy: -99.754 flat angles C4'-P-C4' energy: -128.510 flat angles P-C4'-P energy: -87.990 tors. eta vs tors. theta energy: -188.445 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -2040.672527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.672527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.165644 (E_RNA) where: Base-Base interactions energy: -1453.534 where: short stacking energy: -585.673 Base-Backbone interact. energy: -0.734 local terms energy: -591.897521 where: bonds (distance) C4'-P energy: -99.297 bonds (distance) P-C4' energy: -100.008 flat angles C4'-P-C4' energy: -122.436 flat angles P-C4'-P energy: -82.452 tors. eta vs tors. theta energy: -187.705 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1997.352001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.352001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.497462 (E_RNA) where: Base-Base interactions energy: -1426.529 where: short stacking energy: -588.156 Base-Backbone interact. energy: -0.924 local terms energy: -575.044552 where: bonds (distance) C4'-P energy: -88.794 bonds (distance) P-C4' energy: -99.138 flat angles C4'-P-C4' energy: -129.700 flat angles P-C4'-P energy: -79.501 tors. eta vs tors. theta energy: -177.912 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1921.983008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.983008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.996217 (E_RNA) where: Base-Base interactions energy: -1385.196 where: short stacking energy: -576.849 Base-Backbone interact. energy: -0.967 local terms energy: -540.833632 where: bonds (distance) C4'-P energy: -89.286 bonds (distance) P-C4' energy: -80.471 flat angles C4'-P-C4' energy: -118.556 flat angles P-C4'-P energy: -71.375 tors. eta vs tors. theta energy: -181.146 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -1845.371713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.371713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.785566 (E_RNA) where: Base-Base interactions energy: -1307.860 where: short stacking energy: -530.009 Base-Backbone interact. energy: -1.176 local terms energy: -540.749492 where: bonds (distance) C4'-P energy: -91.122 bonds (distance) P-C4' energy: -91.512 flat angles C4'-P-C4' energy: -112.148 flat angles P-C4'-P energy: -75.684 tors. eta vs tors. theta energy: -170.283 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -1747.281580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.281580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.435317 (E_RNA) where: Base-Base interactions energy: -1287.658 where: short stacking energy: -532.761 Base-Backbone interact. energy: 3.997 local terms energy: -476.774243 where: bonds (distance) C4'-P energy: -80.888 bonds (distance) P-C4' energy: -82.837 flat angles C4'-P-C4' energy: -106.363 flat angles P-C4'-P energy: -54.320 tors. eta vs tors. theta energy: -152.367 Dist. restrs. and SS energy: 13.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -1762.212559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.212559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.489219 (E_RNA) where: Base-Base interactions energy: -1273.378 where: short stacking energy: -493.214 Base-Backbone interact. energy: -0.473 local terms energy: -493.638595 where: bonds (distance) C4'-P energy: -77.483 bonds (distance) P-C4' energy: -77.968 flat angles C4'-P-C4' energy: -105.662 flat angles P-C4'-P energy: -77.502 tors. eta vs tors. theta energy: -155.023 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -1596.957855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1596.957855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.180328 (E_RNA) where: Base-Base interactions energy: -1173.861 where: short stacking energy: -488.894 Base-Backbone interact. energy: -1.199 local terms energy: -446.120211 where: bonds (distance) C4'-P energy: -82.071 bonds (distance) P-C4' energy: -67.652 flat angles C4'-P-C4' energy: -102.292 flat angles P-C4'-P energy: -45.595 tors. eta vs tors. theta energy: -148.510 Dist. restrs. and SS energy: 24.222 (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: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -1536.407525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.407525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.881491 (E_RNA) where: Base-Base interactions energy: -1122.648 where: short stacking energy: -446.663 Base-Backbone interact. energy: -0.660 local terms energy: -428.573478 where: bonds (distance) C4'-P energy: -66.555 bonds (distance) P-C4' energy: -82.452 flat angles C4'-P-C4' energy: -93.934 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -136.878 Dist. restrs. and SS energy: 15.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -2096.752671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.752671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.410031 (E_RNA) where: Base-Base interactions energy: -1482.946 where: short stacking energy: -603.061 Base-Backbone interact. energy: -1.708 local terms energy: -617.755785 where: bonds (distance) C4'-P energy: -107.449 bonds (distance) P-C4' energy: -102.944 flat angles C4'-P-C4' energy: -124.082 flat angles P-C4'-P energy: -91.344 tors. eta vs tors. theta energy: -191.938 Dist. restrs. and SS energy: 5.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -2068.342076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.342076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.657008 (E_RNA) where: Base-Base interactions energy: -1473.201 where: short stacking energy: -590.388 Base-Backbone interact. energy: -0.847 local terms energy: -601.609038 where: bonds (distance) C4'-P energy: -98.361 bonds (distance) P-C4' energy: -97.851 flat angles C4'-P-C4' energy: -125.882 flat angles P-C4'-P energy: -93.869 tors. eta vs tors. theta energy: -185.645 Dist. restrs. and SS energy: 7.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -2016.118596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.118596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.614052 (E_RNA) where: Base-Base interactions energy: -1432.220 where: short stacking energy: -596.475 Base-Backbone interact. energy: -0.696 local terms energy: -586.698874 where: bonds (distance) C4'-P energy: -106.269 bonds (distance) P-C4' energy: -94.384 flat angles C4'-P-C4' energy: -118.184 flat angles P-C4'-P energy: -85.939 tors. eta vs tors. theta energy: -181.924 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -2002.652531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.652531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.092912 (E_RNA) where: Base-Base interactions energy: -1443.400 where: short stacking energy: -574.110 Base-Backbone interact. energy: 1.220 local terms energy: -567.913176 where: bonds (distance) C4'-P energy: -100.226 bonds (distance) P-C4' energy: -92.301 flat angles C4'-P-C4' energy: -115.265 flat angles P-C4'-P energy: -84.055 tors. eta vs tors. theta energy: -176.066 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1922.968770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.968770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.837559 (E_RNA) where: Base-Base interactions energy: -1354.339 where: short stacking energy: -553.944 Base-Backbone interact. energy: -0.412 local terms energy: -573.086858 where: bonds (distance) C4'-P energy: -92.937 bonds (distance) P-C4' energy: -100.268 flat angles C4'-P-C4' energy: -125.203 flat angles P-C4'-P energy: -75.427 tors. eta vs tors. theta energy: -179.252 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -1873.113137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.113137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.010097 (E_RNA) where: Base-Base interactions energy: -1352.159 where: short stacking energy: -546.424 Base-Backbone interact. energy: -0.373 local terms energy: -525.478017 where: bonds (distance) C4'-P energy: -87.134 bonds (distance) P-C4' energy: -75.024 flat angles C4'-P-C4' energy: -111.611 flat angles P-C4'-P energy: -77.356 tors. eta vs tors. theta energy: -174.353 Dist. restrs. and SS energy: 4.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -1725.141003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1725.141003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.039837 (E_RNA) where: Base-Base interactions energy: -1221.370 where: short stacking energy: -488.744 Base-Backbone interact. energy: -0.578 local terms energy: -513.091609 where: bonds (distance) C4'-P energy: -86.744 bonds (distance) P-C4' energy: -104.785 flat angles C4'-P-C4' energy: -106.048 flat angles P-C4'-P energy: -65.024 tors. eta vs tors. theta energy: -150.490 Dist. restrs. and SS energy: 9.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -1781.820079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.820079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.534554 (E_RNA) where: Base-Base interactions energy: -1290.870 where: short stacking energy: -496.792 Base-Backbone interact. energy: -0.473 local terms energy: -495.191742 where: bonds (distance) C4'-P energy: -92.099 bonds (distance) P-C4' energy: -66.958 flat angles C4'-P-C4' energy: -103.863 flat angles P-C4'-P energy: -67.062 tors. eta vs tors. theta energy: -165.210 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -1562.193209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.193209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.923889 (E_RNA) where: Base-Base interactions energy: -1138.121 where: short stacking energy: -454.836 Base-Backbone interact. energy: 2.767 local terms energy: -456.569842 where: bonds (distance) C4'-P energy: -81.787 bonds (distance) P-C4' energy: -76.502 flat angles C4'-P-C4' energy: -97.019 flat angles P-C4'-P energy: -66.426 tors. eta vs tors. theta energy: -134.836 Dist. restrs. and SS energy: 29.731 (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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -1517.042197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.042197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1542.376056 (E_RNA) where: Base-Base interactions energy: -1095.828 where: short stacking energy: -420.672 Base-Backbone interact. energy: -2.213 local terms energy: -444.334262 where: bonds (distance) C4'-P energy: -74.327 bonds (distance) P-C4' energy: -93.707 flat angles C4'-P-C4' energy: -99.352 flat angles P-C4'-P energy: -51.346 tors. eta vs tors. theta energy: -125.602 Dist. restrs. and SS energy: 25.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -2122.251937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.251937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.622594 (E_RNA) where: Base-Base interactions energy: -1521.732 where: short stacking energy: -621.981 Base-Backbone interact. energy: -2.588 local terms energy: -601.302468 where: bonds (distance) C4'-P energy: -104.571 bonds (distance) P-C4' energy: -96.787 flat angles C4'-P-C4' energy: -126.040 flat angles P-C4'-P energy: -83.325 tors. eta vs tors. theta energy: -190.580 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: 2, replica: 9 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -2068.217884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.217884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.968441 (E_RNA) where: Base-Base interactions energy: -1469.365 where: short stacking energy: -603.324 Base-Backbone interact. energy: -1.581 local terms energy: -602.022622 where: bonds (distance) C4'-P energy: -105.361 bonds (distance) P-C4' energy: -96.919 flat angles C4'-P-C4' energy: -122.321 flat angles P-C4'-P energy: -86.437 tors. eta vs tors. theta energy: -190.984 Dist. restrs. and SS energy: 4.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1997.477883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.477883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.308568 (E_RNA) where: Base-Base interactions energy: -1438.500 where: short stacking energy: -586.757 Base-Backbone interact. energy: -0.898 local terms energy: -565.911252 where: bonds (distance) C4'-P energy: -94.018 bonds (distance) P-C4' energy: -97.189 flat angles C4'-P-C4' energy: -109.029 flat angles P-C4'-P energy: -79.612 tors. eta vs tors. theta energy: -186.063 Dist. restrs. and SS energy: 7.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -2013.860522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.860522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.769712 (E_RNA) where: Base-Base interactions energy: -1442.358 where: short stacking energy: -588.976 Base-Backbone interact. energy: -0.254 local terms energy: -578.157275 where: bonds (distance) C4'-P energy: -93.056 bonds (distance) P-C4' energy: -95.222 flat angles C4'-P-C4' energy: -119.928 flat angles P-C4'-P energy: -86.880 tors. eta vs tors. theta energy: -183.071 Dist. restrs. and SS energy: 6.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1915.734628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.734628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.011193 (E_RNA) where: Base-Base interactions energy: -1387.458 where: short stacking energy: -557.454 Base-Backbone interact. energy: -1.013 local terms energy: -532.539458 where: bonds (distance) C4'-P energy: -78.264 bonds (distance) P-C4' energy: -92.148 flat angles C4'-P-C4' energy: -109.825 flat angles P-C4'-P energy: -75.353 tors. eta vs tors. theta energy: -176.949 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1868.875281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.875281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.414225 (E_RNA) where: Base-Base interactions energy: -1323.220 where: short stacking energy: -546.353 Base-Backbone interact. energy: -1.054 local terms energy: -550.140411 where: bonds (distance) C4'-P energy: -87.497 bonds (distance) P-C4' energy: -91.086 flat angles C4'-P-C4' energy: -123.982 flat angles P-C4'-P energy: -72.417 tors. eta vs tors. theta energy: -175.158 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -1814.471739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.471739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.701554 (E_RNA) where: Base-Base interactions energy: -1302.415 where: short stacking energy: -500.671 Base-Backbone interact. energy: -1.479 local terms energy: -516.807950 where: bonds (distance) C4'-P energy: -81.503 bonds (distance) P-C4' energy: -89.027 flat angles C4'-P-C4' energy: -113.318 flat angles P-C4'-P energy: -74.033 tors. eta vs tors. theta energy: -158.927 Dist. restrs. and SS energy: 6.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -1711.475549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.475549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.143957 (E_RNA) where: Base-Base interactions energy: -1238.057 where: short stacking energy: -491.426 Base-Backbone interact. energy: 0.168 local terms energy: -485.255097 where: bonds (distance) C4'-P energy: -82.641 bonds (distance) P-C4' energy: -86.312 flat angles C4'-P-C4' energy: -112.726 flat angles P-C4'-P energy: -49.000 tors. eta vs tors. theta energy: -154.577 Dist. restrs. and SS energy: 11.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -1605.957454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.957454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.296798 (E_RNA) where: Base-Base interactions energy: -1174.441 where: short stacking energy: -462.775 Base-Backbone interact. energy: 3.592 local terms energy: -453.447320 where: bonds (distance) C4'-P energy: -82.635 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -95.819 flat angles P-C4'-P energy: -65.677 tors. eta vs tors. theta energy: -140.029 Dist. restrs. and SS energy: 18.339 (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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -1475.308399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1475.308399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1489.544687 (E_RNA) where: Base-Base interactions energy: -1077.576 where: short stacking energy: -421.035 Base-Backbone interact. energy: 1.039 local terms energy: -413.007534 where: bonds (distance) C4'-P energy: -71.125 bonds (distance) P-C4' energy: -82.411 flat angles C4'-P-C4' energy: -95.291 flat angles P-C4'-P energy: -40.603 tors. eta vs tors. theta energy: -123.578 Dist. restrs. and SS energy: 14.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -2118.241471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.241471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.940616 (E_RNA) where: Base-Base interactions energy: -1505.303 where: short stacking energy: -605.996 Base-Backbone interact. energy: -0.443 local terms energy: -616.194886 where: bonds (distance) C4'-P energy: -108.329 bonds (distance) P-C4' energy: -103.365 flat angles C4'-P-C4' energy: -125.211 flat angles P-C4'-P energy: -85.577 tors. eta vs tors. theta energy: -193.714 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: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -2090.318907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.318907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.237430 (E_RNA) where: Base-Base interactions energy: -1489.028 where: short stacking energy: -603.190 Base-Backbone interact. energy: -1.159 local terms energy: -605.050572 where: bonds (distance) C4'-P energy: -102.284 bonds (distance) P-C4' energy: -100.778 flat angles C4'-P-C4' energy: -125.085 flat angles P-C4'-P energy: -90.403 tors. eta vs tors. theta energy: -186.501 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -2022.015580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.015580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.449761 (E_RNA) where: Base-Base interactions energy: -1419.216 where: short stacking energy: -575.195 Base-Backbone interact. energy: -0.960 local terms energy: -607.273777 where: bonds (distance) C4'-P energy: -100.895 bonds (distance) P-C4' energy: -108.364 flat angles C4'-P-C4' energy: -129.107 flat angles P-C4'-P energy: -85.431 tors. eta vs tors. theta energy: -183.477 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -2004.063867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.063867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.240385 (E_RNA) where: Base-Base interactions energy: -1436.546 where: short stacking energy: -572.979 Base-Backbone interact. energy: -0.826 local terms energy: -572.868254 where: bonds (distance) C4'-P energy: -92.264 bonds (distance) P-C4' energy: -102.082 flat angles C4'-P-C4' energy: -113.487 flat angles P-C4'-P energy: -85.100 tors. eta vs tors. theta energy: -179.936 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1932.372071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.372071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.974036 (E_RNA) where: Base-Base interactions energy: -1374.346 where: short stacking energy: -541.539 Base-Backbone interact. energy: -1.885 local terms energy: -562.742505 where: bonds (distance) C4'-P energy: -95.745 bonds (distance) P-C4' energy: -102.864 flat angles C4'-P-C4' energy: -105.776 flat angles P-C4'-P energy: -78.448 tors. eta vs tors. theta energy: -179.909 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1879.557742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.557742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.270623 (E_RNA) where: Base-Base interactions energy: -1354.516 where: short stacking energy: -547.596 Base-Backbone interact. energy: 1.695 local terms energy: -531.449689 where: bonds (distance) C4'-P energy: -93.099 bonds (distance) P-C4' energy: -86.144 flat angles C4'-P-C4' energy: -109.849 flat angles P-C4'-P energy: -64.394 tors. eta vs tors. theta energy: -177.964 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -1809.552780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.552780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.502984 (E_RNA) where: Base-Base interactions energy: -1298.154 where: short stacking energy: -523.340 Base-Backbone interact. energy: -1.573 local terms energy: -520.776077 where: bonds (distance) C4'-P energy: -80.783 bonds (distance) P-C4' energy: -105.854 flat angles C4'-P-C4' energy: -100.415 flat angles P-C4'-P energy: -60.658 tors. eta vs tors. theta energy: -173.066 Dist. restrs. and SS energy: 10.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -1692.895511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.895511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.991266 (E_RNA) where: Base-Base interactions energy: -1218.683 where: short stacking energy: -489.756 Base-Backbone interact. energy: -0.750 local terms energy: -483.558582 where: bonds (distance) C4'-P energy: -70.842 bonds (distance) P-C4' energy: -75.476 flat angles C4'-P-C4' energy: -112.137 flat angles P-C4'-P energy: -76.531 tors. eta vs tors. theta energy: -148.573 Dist. restrs. and SS energy: 10.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -1645.628263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.628263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.312396 (E_RNA) where: Base-Base interactions energy: -1205.532 where: short stacking energy: -482.365 Base-Backbone interact. energy: -0.715 local terms energy: -456.064995 where: bonds (distance) C4'-P energy: -74.675 bonds (distance) P-C4' energy: -86.668 flat angles C4'-P-C4' energy: -90.075 flat angles P-C4'-P energy: -64.982 tors. eta vs tors. theta energy: -139.664 Dist. restrs. and SS energy: 16.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -1518.383630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.383630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1539.553205 (E_RNA) where: Base-Base interactions energy: -1106.694 where: short stacking energy: -426.771 Base-Backbone interact. energy: 2.693 local terms energy: -435.552478 where: bonds (distance) C4'-P energy: -77.064 bonds (distance) P-C4' energy: -81.314 flat angles C4'-P-C4' energy: -94.065 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -137.632 Dist. restrs. and SS energy: 21.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -2138.436497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2138.436497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.894742 (E_RNA) where: Base-Base interactions energy: -1514.994 where: short stacking energy: -622.985 Base-Backbone interact. energy: 1.115 local terms energy: -628.016016 where: bonds (distance) C4'-P energy: -108.286 bonds (distance) P-C4' energy: -106.284 flat angles C4'-P-C4' energy: -126.234 flat angles P-C4'-P energy: -89.915 tors. eta vs tors. theta energy: -197.297 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: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -2074.480889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.480889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.284841 (E_RNA) where: Base-Base interactions energy: -1494.463 where: short stacking energy: -595.175 Base-Backbone interact. energy: -1.855 local terms energy: -582.966979 where: bonds (distance) C4'-P energy: -99.965 bonds (distance) P-C4' energy: -89.353 flat angles C4'-P-C4' energy: -125.664 flat angles P-C4'-P energy: -84.596 tors. eta vs tors. theta energy: -183.388 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -2033.330569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.330569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.826534 (E_RNA) where: Base-Base interactions energy: -1446.065 where: short stacking energy: -587.028 Base-Backbone interact. energy: -0.813 local terms energy: -590.948804 where: bonds (distance) C4'-P energy: -104.355 bonds (distance) P-C4' energy: -99.882 flat angles C4'-P-C4' energy: -110.854 flat angles P-C4'-P energy: -88.534 tors. eta vs tors. theta energy: -187.323 Dist. restrs. and SS energy: 4.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1990.728696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.728696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.814326 (E_RNA) where: Base-Base interactions energy: -1405.205 where: short stacking energy: -589.663 Base-Backbone interact. energy: -1.429 local terms energy: -588.180963 where: bonds (distance) C4'-P energy: -103.553 bonds (distance) P-C4' energy: -94.573 flat angles C4'-P-C4' energy: -111.721 flat angles P-C4'-P energy: -86.568 tors. eta vs tors. theta energy: -191.767 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -1930.004846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.004846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.134652 (E_RNA) where: Base-Base interactions energy: -1375.882 where: short stacking energy: -559.992 Base-Backbone interact. energy: -0.495 local terms energy: -557.756913 where: bonds (distance) C4'-P energy: -101.800 bonds (distance) P-C4' energy: -94.536 flat angles C4'-P-C4' energy: -106.052 flat angles P-C4'-P energy: -78.038 tors. eta vs tors. theta energy: -177.331 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: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1861.829737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.829737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.235810 (E_RNA) where: Base-Base interactions energy: -1330.476 where: short stacking energy: -524.749 Base-Backbone interact. energy: -0.162 local terms energy: -539.598045 where: bonds (distance) C4'-P energy: -85.995 bonds (distance) P-C4' energy: -82.231 flat angles C4'-P-C4' energy: -115.685 flat angles P-C4'-P energy: -80.642 tors. eta vs tors. theta energy: -175.045 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -1851.610143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.610143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.554028 (E_RNA) where: Base-Base interactions energy: -1305.971 where: short stacking energy: -522.327 Base-Backbone interact. energy: 0.050 local terms energy: -553.632623 where: bonds (distance) C4'-P energy: -92.010 bonds (distance) P-C4' energy: -89.543 flat angles C4'-P-C4' energy: -116.384 flat angles P-C4'-P energy: -86.230 tors. eta vs tors. theta energy: -169.465 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -1690.933701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.933701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.995178 (E_RNA) where: Base-Base interactions energy: -1213.193 where: short stacking energy: -481.661 Base-Backbone interact. energy: 0.314 local terms energy: -488.116846 where: bonds (distance) C4'-P energy: -78.869 bonds (distance) P-C4' energy: -92.846 flat angles C4'-P-C4' energy: -110.626 flat angles P-C4'-P energy: -56.347 tors. eta vs tors. theta energy: -149.430 Dist. restrs. and SS energy: 10.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -1533.199579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.199579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.311968 (E_RNA) where: Base-Base interactions energy: -1111.245 where: short stacking energy: -446.266 Base-Backbone interact. energy: -1.615 local terms energy: -439.451597 where: bonds (distance) C4'-P energy: -71.232 bonds (distance) P-C4' energy: -81.116 flat angles C4'-P-C4' energy: -106.013 flat angles P-C4'-P energy: -57.400 tors. eta vs tors. theta energy: -123.691 Dist. restrs. and SS energy: 19.112 (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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -1480.296063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1480.296063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1500.838519 (E_RNA) where: Base-Base interactions energy: -1071.633 where: short stacking energy: -423.806 Base-Backbone interact. energy: -1.130 local terms energy: -428.076147 where: bonds (distance) C4'-P energy: -67.184 bonds (distance) P-C4' energy: -97.430 flat angles C4'-P-C4' energy: -90.023 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -132.603 Dist. restrs. and SS energy: 20.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -2124.092490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.092490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.445755 (E_RNA) where: Base-Base interactions energy: -1530.780 where: short stacking energy: -628.760 Base-Backbone interact. energy: 0.650 local terms energy: -599.316156 where: bonds (distance) C4'-P energy: -97.465 bonds (distance) P-C4' energy: -102.164 flat angles C4'-P-C4' energy: -122.366 flat angles P-C4'-P energy: -85.215 tors. eta vs tors. theta energy: -192.107 Dist. restrs. and SS energy: 5.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -2076.945597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.945597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.176214 (E_RNA) where: Base-Base interactions energy: -1487.423 where: short stacking energy: -608.035 Base-Backbone interact. energy: -0.937 local terms energy: -592.816601 where: bonds (distance) C4'-P energy: -88.620 bonds (distance) P-C4' energy: -105.692 flat angles C4'-P-C4' energy: -119.412 flat angles P-C4'-P energy: -85.684 tors. eta vs tors. theta energy: -193.409 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -2026.071108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.071108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.492051 (E_RNA) where: Base-Base interactions energy: -1452.066 where: short stacking energy: -591.122 Base-Backbone interact. energy: -1.217 local terms energy: -580.209161 where: bonds (distance) C4'-P energy: -92.351 bonds (distance) P-C4' energy: -100.170 flat angles C4'-P-C4' energy: -124.754 flat angles P-C4'-P energy: -80.953 tors. eta vs tors. theta energy: -181.982 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1978.582883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.582883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.512565 (E_RNA) where: Base-Base interactions energy: -1401.663 where: short stacking energy: -572.533 Base-Backbone interact. energy: -1.400 local terms energy: -581.450037 where: bonds (distance) C4'-P energy: -102.954 bonds (distance) P-C4' energy: -102.078 flat angles C4'-P-C4' energy: -110.420 flat angles P-C4'-P energy: -83.191 tors. eta vs tors. theta energy: -182.808 Dist. restrs. and SS energy: 5.930 (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: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1941.919318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.919318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.814087 (E_RNA) where: Base-Base interactions energy: -1378.178 where: short stacking energy: -573.886 Base-Backbone interact. energy: -0.151 local terms energy: -569.484984 where: bonds (distance) C4'-P energy: -98.336 bonds (distance) P-C4' energy: -85.621 flat angles C4'-P-C4' energy: -115.395 flat angles P-C4'-P energy: -88.500 tors. eta vs tors. theta energy: -181.633 Dist. restrs. and SS energy: 5.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -1883.054072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.054072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.066374 (E_RNA) where: Base-Base interactions energy: -1361.343 where: short stacking energy: -560.672 Base-Backbone interact. energy: -0.427 local terms energy: -527.297237 where: bonds (distance) C4'-P energy: -77.787 bonds (distance) P-C4' energy: -90.137 flat angles C4'-P-C4' energy: -109.993 flat angles P-C4'-P energy: -75.098 tors. eta vs tors. theta energy: -174.282 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -1795.754617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.754617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.497133 (E_RNA) where: Base-Base interactions energy: -1296.678 where: short stacking energy: -517.791 Base-Backbone interact. energy: -1.910 local terms energy: -500.908643 where: bonds (distance) C4'-P energy: -75.200 bonds (distance) P-C4' energy: -72.772 flat angles C4'-P-C4' energy: -103.992 flat angles P-C4'-P energy: -81.918 tors. eta vs tors. theta energy: -167.028 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -1698.055619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.055619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.819700 (E_RNA) where: Base-Base interactions energy: -1232.766 where: short stacking energy: -480.918 Base-Backbone interact. energy: -1.556 local terms energy: -472.497508 where: bonds (distance) C4'-P energy: -76.037 bonds (distance) P-C4' energy: -88.753 flat angles C4'-P-C4' energy: -117.661 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -140.671 Dist. restrs. and SS energy: 8.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -1619.236187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.236187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.211396 (E_RNA) where: Base-Base interactions energy: -1163.524 where: short stacking energy: -470.605 Base-Backbone interact. energy: 0.526 local terms energy: -464.213900 where: bonds (distance) C4'-P energy: -75.212 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -103.035 flat angles P-C4'-P energy: -64.802 tors. eta vs tors. theta energy: -153.431 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -1488.311761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1488.311761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.482383 (E_RNA) where: Base-Base interactions energy: -1093.253 where: short stacking energy: -443.812 Base-Backbone interact. energy: 3.239 local terms energy: -416.468172 where: bonds (distance) C4'-P energy: -73.955 bonds (distance) P-C4' energy: -73.421 flat angles C4'-P-C4' energy: -76.929 flat angles P-C4'-P energy: -61.733 tors. eta vs tors. theta energy: -130.431 Dist. restrs. and SS energy: 18.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -2113.328380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.328380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.759685 (E_RNA) where: Base-Base interactions energy: -1506.303 where: short stacking energy: -618.328 Base-Backbone interact. energy: -0.363 local terms energy: -610.093285 where: bonds (distance) C4'-P energy: -102.543 bonds (distance) P-C4' energy: -96.075 flat angles C4'-P-C4' energy: -126.666 flat angles P-C4'-P energy: -92.856 tors. eta vs tors. theta energy: -191.954 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -2096.442753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.442753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.783168 (E_RNA) where: Base-Base interactions energy: -1510.692 where: short stacking energy: -609.355 Base-Backbone interact. energy: -0.769 local terms energy: -593.322087 where: bonds (distance) C4'-P energy: -100.285 bonds (distance) P-C4' energy: -92.325 flat angles C4'-P-C4' energy: -121.775 flat angles P-C4'-P energy: -88.281 tors. eta vs tors. theta energy: -190.655 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -2038.441237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.441237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.586212 (E_RNA) where: Base-Base interactions energy: -1458.274 where: short stacking energy: -593.987 Base-Backbone interact. energy: 3.291 local terms energy: -588.603637 where: bonds (distance) C4'-P energy: -96.238 bonds (distance) P-C4' energy: -99.852 flat angles C4'-P-C4' energy: -124.756 flat angles P-C4'-P energy: -81.096 tors. eta vs tors. theta energy: -186.661 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1988.604357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.604357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.319989 (E_RNA) where: Base-Base interactions energy: -1393.398 where: short stacking energy: -583.086 Base-Backbone interact. energy: 0.214 local terms energy: -601.135787 where: bonds (distance) C4'-P energy: -98.568 bonds (distance) P-C4' energy: -100.060 flat angles C4'-P-C4' energy: -126.417 flat angles P-C4'-P energy: -91.274 tors. eta vs tors. theta energy: -184.817 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1954.448249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.448249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.363960 (E_RNA) where: Base-Base interactions energy: -1389.614 where: short stacking energy: -588.154 Base-Backbone interact. energy: -1.130 local terms energy: -571.619623 where: bonds (distance) C4'-P energy: -89.854 bonds (distance) P-C4' energy: -99.731 flat angles C4'-P-C4' energy: -120.476 flat angles P-C4'-P energy: -74.379 tors. eta vs tors. theta energy: -187.179 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: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1880.097810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.097810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.487178 (E_RNA) where: Base-Base interactions energy: -1344.038 where: short stacking energy: -554.980 Base-Backbone interact. energy: -1.431 local terms energy: -542.018148 where: bonds (distance) C4'-P energy: -83.521 bonds (distance) P-C4' energy: -90.790 flat angles C4'-P-C4' energy: -116.735 flat angles P-C4'-P energy: -73.201 tors. eta vs tors. theta energy: -177.771 Dist. restrs. and SS energy: 7.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -1817.605034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.605034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.998061 (E_RNA) where: Base-Base interactions energy: -1279.614 where: short stacking energy: -523.603 Base-Backbone interact. energy: 0.913 local terms energy: -544.297219 where: bonds (distance) C4'-P energy: -82.786 bonds (distance) P-C4' energy: -96.976 flat angles C4'-P-C4' energy: -118.742 flat angles P-C4'-P energy: -72.629 tors. eta vs tors. theta energy: -173.165 Dist. restrs. and SS energy: 5.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -1704.133357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.133357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.767582 (E_RNA) where: Base-Base interactions energy: -1225.988 where: short stacking energy: -509.873 Base-Backbone interact. energy: -3.024 local terms energy: -490.755569 where: bonds (distance) C4'-P energy: -81.187 bonds (distance) P-C4' energy: -81.327 flat angles C4'-P-C4' energy: -107.425 flat angles P-C4'-P energy: -66.879 tors. eta vs tors. theta energy: -153.939 Dist. restrs. and SS energy: 15.634 (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: 164 Temperature: 1.300000 Total energy: -1652.348942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.348942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.411713 (E_RNA) where: Base-Base interactions energy: -1199.299 where: short stacking energy: -464.194 Base-Backbone interact. energy: 0.104 local terms energy: -466.217013 where: bonds (distance) C4'-P energy: -76.703 bonds (distance) P-C4' energy: -81.143 flat angles C4'-P-C4' energy: -101.843 flat angles P-C4'-P energy: -63.083 tors. eta vs tors. theta energy: -143.446 Dist. restrs. and SS energy: 13.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -1486.670673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1486.670673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.811740 (E_RNA) where: Base-Base interactions energy: -1083.529 where: short stacking energy: -427.602 Base-Backbone interact. energy: -0.764 local terms energy: -422.518712 where: bonds (distance) C4'-P energy: -77.302 bonds (distance) P-C4' energy: -83.613 flat angles C4'-P-C4' energy: -89.026 flat angles P-C4'-P energy: -55.190 tors. eta vs tors. theta energy: -117.388 Dist. restrs. and SS energy: 20.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -2091.779689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.779689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.279334 (E_RNA) where: Base-Base interactions energy: -1502.027 where: short stacking energy: -591.586 Base-Backbone interact. energy: -0.230 local terms energy: -596.023171 where: bonds (distance) C4'-P energy: -91.535 bonds (distance) P-C4' energy: -110.372 flat angles C4'-P-C4' energy: -126.014 flat angles P-C4'-P energy: -77.393 tors. eta vs tors. theta energy: -190.709 Dist. restrs. and SS energy: 6.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -2055.679929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.679929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.573452 (E_RNA) where: Base-Base interactions energy: -1475.495 where: short stacking energy: -595.659 Base-Backbone interact. energy: -0.756 local terms energy: -584.322812 where: bonds (distance) C4'-P energy: -98.090 bonds (distance) P-C4' energy: -93.313 flat angles C4'-P-C4' energy: -119.899 flat angles P-C4'-P energy: -87.095 tors. eta vs tors. theta energy: -185.926 Dist. restrs. and SS energy: 4.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -2055.200068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.200068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.656642 (E_RNA) where: Base-Base interactions energy: -1485.966 where: short stacking energy: -602.763 Base-Backbone interact. energy: 0.787 local terms energy: -574.477878 where: bonds (distance) C4'-P energy: -110.482 bonds (distance) P-C4' energy: -95.778 flat angles C4'-P-C4' energy: -116.336 flat angles P-C4'-P energy: -73.330 tors. eta vs tors. theta energy: -178.552 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1981.141120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.141120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.219999 (E_RNA) where: Base-Base interactions energy: -1435.120 where: short stacking energy: -592.126 Base-Backbone interact. energy: 0.939 local terms energy: -553.038974 where: bonds (distance) C4'-P energy: -85.752 bonds (distance) P-C4' energy: -81.334 flat angles C4'-P-C4' energy: -117.405 flat angles P-C4'-P energy: -87.546 tors. eta vs tors. theta energy: -181.001 Dist. restrs. and SS energy: 6.079 (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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1952.814469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.814469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.650495 (E_RNA) where: Base-Base interactions energy: -1375.837 where: short stacking energy: -536.728 Base-Backbone interact. energy: -1.328 local terms energy: -579.485163 where: bonds (distance) C4'-P energy: -97.813 bonds (distance) P-C4' energy: -103.460 flat angles C4'-P-C4' energy: -112.441 flat angles P-C4'-P energy: -90.290 tors. eta vs tors. theta energy: -175.481 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: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -1867.926293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.926293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.258247 (E_RNA) where: Base-Base interactions energy: -1338.027 where: short stacking energy: -536.504 Base-Backbone interact. energy: 1.172 local terms energy: -535.403734 where: bonds (distance) C4'-P energy: -89.268 bonds (distance) P-C4' energy: -87.486 flat angles C4'-P-C4' energy: -116.644 flat angles P-C4'-P energy: -81.588 tors. eta vs tors. theta energy: -160.418 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -1842.845072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.845072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.183843 (E_RNA) where: Base-Base interactions energy: -1313.674 where: short stacking energy: -546.387 Base-Backbone interact. energy: 1.689 local terms energy: -541.199575 where: bonds (distance) C4'-P energy: -94.424 bonds (distance) P-C4' energy: -77.334 flat angles C4'-P-C4' energy: -106.659 flat angles P-C4'-P energy: -88.711 tors. eta vs tors. theta energy: -174.072 Dist. restrs. and SS energy: 10.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -1665.209970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.209970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.829061 (E_RNA) where: Base-Base interactions energy: -1178.509 where: short stacking energy: -470.311 Base-Backbone interact. energy: 1.163 local terms energy: -497.482323 where: bonds (distance) C4'-P energy: -87.765 bonds (distance) P-C4' energy: -92.388 flat angles C4'-P-C4' energy: -99.624 flat angles P-C4'-P energy: -71.521 tors. eta vs tors. theta energy: -146.185 Dist. restrs. and SS energy: 9.619 (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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -1710.313974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.313974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.069339 (E_RNA) where: Base-Base interactions energy: -1235.799 where: short stacking energy: -485.976 Base-Backbone interact. energy: -2.176 local terms energy: -488.094246 where: bonds (distance) C4'-P energy: -75.327 bonds (distance) P-C4' energy: -68.720 flat angles C4'-P-C4' energy: -110.301 flat angles P-C4'-P energy: -77.422 tors. eta vs tors. theta energy: -156.325 Dist. restrs. and SS energy: 15.755 (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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -1534.765599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.765599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.696538 (E_RNA) where: Base-Base interactions energy: -1090.138 where: short stacking energy: -429.783 Base-Backbone interact. energy: 4.977 local terms energy: -464.535644 where: bonds (distance) C4'-P energy: -73.755 bonds (distance) P-C4' energy: -94.324 flat angles C4'-P-C4' energy: -99.000 flat angles P-C4'-P energy: -60.531 tors. eta vs tors. theta energy: -136.926 Dist. restrs. and SS energy: 14.931 (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: 9 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -2117.557514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.557514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.774224 (E_RNA) where: Base-Base interactions energy: -1521.496 where: short stacking energy: -591.478 Base-Backbone interact. energy: -1.894 local terms energy: -598.384362 where: bonds (distance) C4'-P energy: -97.863 bonds (distance) P-C4' energy: -107.226 flat angles C4'-P-C4' energy: -123.288 flat angles P-C4'-P energy: -89.358 tors. eta vs tors. theta energy: -180.649 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -2064.702643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.702643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.000253 (E_RNA) where: Base-Base interactions energy: -1486.170 where: short stacking energy: -596.145 Base-Backbone interact. energy: -0.306 local terms energy: -582.524586 where: bonds (distance) C4'-P energy: -99.072 bonds (distance) P-C4' energy: -102.005 flat angles C4'-P-C4' energy: -119.084 flat angles P-C4'-P energy: -76.255 tors. eta vs tors. theta energy: -186.109 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -2030.212699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.212699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.149372 (E_RNA) where: Base-Base interactions energy: -1451.926 where: short stacking energy: -575.825 Base-Backbone interact. energy: -0.893 local terms energy: -580.330360 where: bonds (distance) C4'-P energy: -87.394 bonds (distance) P-C4' energy: -105.397 flat angles C4'-P-C4' energy: -118.353 flat angles P-C4'-P energy: -79.814 tors. eta vs tors. theta energy: -189.372 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1992.507500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.507500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.498065 (E_RNA) where: Base-Base interactions energy: -1415.097 where: short stacking energy: -573.878 Base-Backbone interact. energy: 0.420 local terms energy: -581.821887 where: bonds (distance) C4'-P energy: -89.490 bonds (distance) P-C4' energy: -97.165 flat angles C4'-P-C4' energy: -125.049 flat angles P-C4'-P energy: -87.594 tors. eta vs tors. theta energy: -182.524 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: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1965.146576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.146576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.887267 (E_RNA) where: Base-Base interactions energy: -1379.467 where: short stacking energy: -560.056 Base-Backbone interact. energy: -1.647 local terms energy: -592.774136 where: bonds (distance) C4'-P energy: -93.231 bonds (distance) P-C4' energy: -101.802 flat angles C4'-P-C4' energy: -123.610 flat angles P-C4'-P energy: -85.418 tors. eta vs tors. theta energy: -188.713 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -1857.616171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.616171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.739935 (E_RNA) where: Base-Base interactions energy: -1333.802 where: short stacking energy: -522.753 Base-Backbone interact. energy: 0.532 local terms energy: -528.469674 where: bonds (distance) C4'-P energy: -95.328 bonds (distance) P-C4' energy: -82.844 flat angles C4'-P-C4' energy: -114.990 flat angles P-C4'-P energy: -82.555 tors. eta vs tors. theta energy: -152.753 Dist. restrs. and SS energy: 4.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1797.566358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.566358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.614336 (E_RNA) where: Base-Base interactions energy: -1297.908 where: short stacking energy: -514.851 Base-Backbone interact. energy: -0.433 local terms energy: -508.273970 where: bonds (distance) C4'-P energy: -78.849 bonds (distance) P-C4' energy: -83.144 flat angles C4'-P-C4' energy: -110.806 flat angles P-C4'-P energy: -77.826 tors. eta vs tors. theta energy: -157.649 Dist. restrs. and SS energy: 9.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -1651.682410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.682410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.020567 (E_RNA) where: Base-Base interactions energy: -1174.514 where: short stacking energy: -481.125 Base-Backbone interact. energy: 1.281 local terms energy: -489.787802 where: bonds (distance) C4'-P energy: -90.707 bonds (distance) P-C4' energy: -80.089 flat angles C4'-P-C4' energy: -108.252 flat angles P-C4'-P energy: -65.544 tors. eta vs tors. theta energy: -145.196 Dist. restrs. and SS energy: 11.338 (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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -1603.524258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.524258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.492665 (E_RNA) where: Base-Base interactions energy: -1176.910 where: short stacking energy: -445.235 Base-Backbone interact. energy: -0.513 local terms energy: -444.068947 where: bonds (distance) C4'-P energy: -82.587 bonds (distance) P-C4' energy: -75.765 flat angles C4'-P-C4' energy: -92.628 flat angles P-C4'-P energy: -58.021 tors. eta vs tors. theta energy: -135.068 Dist. restrs. and SS energy: 17.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -1620.812733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.812733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.190808 (E_RNA) where: Base-Base interactions energy: -1162.956 where: short stacking energy: -465.496 Base-Backbone interact. energy: -1.064 local terms energy: -469.170861 where: bonds (distance) C4'-P energy: -82.711 bonds (distance) P-C4' energy: -85.720 flat angles C4'-P-C4' energy: -103.773 flat angles P-C4'-P energy: -55.319 tors. eta vs tors. theta energy: -141.648 Dist. restrs. and SS energy: 12.378 (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: 9 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -2111.787260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.787260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.201356 (E_RNA) where: Base-Base interactions energy: -1507.252 where: short stacking energy: -611.456 Base-Backbone interact. energy: 1.115 local terms energy: -610.064179 where: bonds (distance) C4'-P energy: -104.418 bonds (distance) P-C4' energy: -101.528 flat angles C4'-P-C4' energy: -131.362 flat angles P-C4'-P energy: -87.642 tors. eta vs tors. theta energy: -185.114 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -2070.327946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.327946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.951575 (E_RNA) where: Base-Base interactions energy: -1476.349 where: short stacking energy: -609.578 Base-Backbone interact. energy: -0.612 local terms energy: -597.990087 where: bonds (distance) C4'-P energy: -85.236 bonds (distance) P-C4' energy: -100.037 flat angles C4'-P-C4' energy: -125.527 flat angles P-C4'-P energy: -90.577 tors. eta vs tors. theta energy: -196.612 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -2027.180550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.180550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.867254 (E_RNA) where: Base-Base interactions energy: -1432.295 where: short stacking energy: -584.788 Base-Backbone interact. energy: -2.428 local terms energy: -600.144459 where: bonds (distance) C4'-P energy: -103.333 bonds (distance) P-C4' energy: -99.584 flat angles C4'-P-C4' energy: -125.378 flat angles P-C4'-P energy: -84.762 tors. eta vs tors. theta energy: -187.088 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1966.943486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.943486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.797606 (E_RNA) where: Base-Base interactions energy: -1397.950 where: short stacking energy: -568.546 Base-Backbone interact. energy: 0.619 local terms energy: -573.466851 where: bonds (distance) C4'-P energy: -96.200 bonds (distance) P-C4' energy: -94.943 flat angles C4'-P-C4' energy: -122.341 flat angles P-C4'-P energy: -75.004 tors. eta vs tors. theta energy: -184.978 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: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1917.888376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.888376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.783924 (E_RNA) where: Base-Base interactions energy: -1351.256 where: short stacking energy: -559.751 Base-Backbone interact. energy: -0.326 local terms energy: -572.202434 where: bonds (distance) C4'-P energy: -98.740 bonds (distance) P-C4' energy: -94.662 flat angles C4'-P-C4' energy: -116.203 flat angles P-C4'-P energy: -81.795 tors. eta vs tors. theta energy: -180.803 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1904.263038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.263038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.631322 (E_RNA) where: Base-Base interactions energy: -1365.269 where: short stacking energy: -564.291 Base-Backbone interact. energy: -0.905 local terms energy: -543.458127 where: bonds (distance) C4'-P energy: -84.027 bonds (distance) P-C4' energy: -95.214 flat angles C4'-P-C4' energy: -117.434 flat angles P-C4'-P energy: -68.838 tors. eta vs tors. theta energy: -177.945 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -1785.480721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1785.480721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.703279 (E_RNA) where: Base-Base interactions energy: -1284.207 where: short stacking energy: -506.959 Base-Backbone interact. energy: -0.632 local terms energy: -510.864118 where: bonds (distance) C4'-P energy: -84.476 bonds (distance) P-C4' energy: -90.853 flat angles C4'-P-C4' energy: -109.767 flat angles P-C4'-P energy: -66.742 tors. eta vs tors. theta energy: -159.026 Dist. restrs. and SS energy: 10.223 (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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -1640.156454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.156454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.608229 (E_RNA) where: Base-Base interactions energy: -1165.813 where: short stacking energy: -481.676 Base-Backbone interact. energy: 0.774 local terms energy: -499.569091 where: bonds (distance) C4'-P energy: -87.525 bonds (distance) P-C4' energy: -88.076 flat angles C4'-P-C4' energy: -103.379 flat angles P-C4'-P energy: -70.581 tors. eta vs tors. theta energy: -150.009 Dist. restrs. and SS energy: 24.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -1591.412462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.412462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.983125 (E_RNA) where: Base-Base interactions energy: -1131.639 where: short stacking energy: -465.346 Base-Backbone interact. energy: -1.961 local terms energy: -471.382596 where: bonds (distance) C4'-P energy: -88.789 bonds (distance) P-C4' energy: -95.031 flat angles C4'-P-C4' energy: -78.909 flat angles P-C4'-P energy: -69.819 tors. eta vs tors. theta energy: -138.833 Dist. restrs. and SS energy: 13.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -1601.668859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.668859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.887150 (E_RNA) where: Base-Base interactions energy: -1180.704 where: short stacking energy: -471.750 Base-Backbone interact. energy: 0.239 local terms energy: -433.422170 where: bonds (distance) C4'-P energy: -73.460 bonds (distance) P-C4' energy: -51.676 flat angles C4'-P-C4' energy: -96.624 flat angles P-C4'-P energy: -67.775 tors. eta vs tors. theta energy: -143.887 Dist. restrs. and SS energy: 12.218 (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: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -2109.752281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.752281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.520578 (E_RNA) where: Base-Base interactions energy: -1497.408 where: short stacking energy: -610.075 Base-Backbone interact. energy: -0.962 local terms energy: -616.150378 where: bonds (distance) C4'-P energy: -112.826 bonds (distance) P-C4' energy: -103.589 flat angles C4'-P-C4' energy: -116.897 flat angles P-C4'-P energy: -92.496 tors. eta vs tors. theta energy: -190.342 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -2045.017034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.017034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.345557 (E_RNA) where: Base-Base interactions energy: -1442.047 where: short stacking energy: -568.635 Base-Backbone interact. energy: -0.631 local terms energy: -606.667212 where: bonds (distance) C4'-P energy: -92.625 bonds (distance) P-C4' energy: -102.059 flat angles C4'-P-C4' energy: -131.878 flat angles P-C4'-P energy: -82.855 tors. eta vs tors. theta energy: -197.250 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -2050.190230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2050.190230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.460246 (E_RNA) where: Base-Base interactions energy: -1466.704 where: short stacking energy: -604.035 Base-Backbone interact. energy: -2.247 local terms energy: -585.509774 where: bonds (distance) C4'-P energy: -104.143 bonds (distance) P-C4' energy: -100.681 flat angles C4'-P-C4' energy: -120.224 flat angles P-C4'-P energy: -82.232 tors. eta vs tors. theta energy: -178.231 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1966.129167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.129167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.359355 (E_RNA) where: Base-Base interactions energy: -1406.669 where: short stacking energy: -558.981 Base-Backbone interact. energy: -0.806 local terms energy: -569.884094 where: bonds (distance) C4'-P energy: -99.031 bonds (distance) P-C4' energy: -96.136 flat angles C4'-P-C4' energy: -116.173 flat angles P-C4'-P energy: -73.178 tors. eta vs tors. theta energy: -185.367 Dist. restrs. and SS energy: 11.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1926.041008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.041008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.533117 (E_RNA) where: Base-Base interactions energy: -1340.432 where: short stacking energy: -548.950 Base-Backbone interact. energy: -2.174 local terms energy: -587.926851 where: bonds (distance) C4'-P energy: -99.428 bonds (distance) P-C4' energy: -108.655 flat angles C4'-P-C4' energy: -128.639 flat angles P-C4'-P energy: -74.987 tors. eta vs tors. theta energy: -176.217 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -1868.782392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.782392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.361514 (E_RNA) where: Base-Base interactions energy: -1347.130 where: short stacking energy: -543.649 Base-Backbone interact. energy: -0.721 local terms energy: -528.510441 where: bonds (distance) C4'-P energy: -93.256 bonds (distance) P-C4' energy: -79.770 flat angles C4'-P-C4' energy: -102.370 flat angles P-C4'-P energy: -79.246 tors. eta vs tors. theta energy: -173.868 Dist. restrs. and SS energy: 7.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -1771.745814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.745814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.419212 (E_RNA) where: Base-Base interactions energy: -1263.460 where: short stacking energy: -523.956 Base-Backbone interact. energy: -0.718 local terms energy: -516.241475 where: bonds (distance) C4'-P energy: -84.914 bonds (distance) P-C4' energy: -90.793 flat angles C4'-P-C4' energy: -106.908 flat angles P-C4'-P energy: -64.697 tors. eta vs tors. theta energy: -168.929 Dist. restrs. and SS energy: 8.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -1656.648246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.648246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.925707 (E_RNA) where: Base-Base interactions energy: -1175.522 where: short stacking energy: -475.548 Base-Backbone interact. energy: 0.051 local terms energy: -495.455000 where: bonds (distance) C4'-P energy: -95.887 bonds (distance) P-C4' energy: -92.194 flat angles C4'-P-C4' energy: -107.983 flat angles P-C4'-P energy: -57.843 tors. eta vs tors. theta energy: -141.548 Dist. restrs. and SS energy: 14.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -1638.063321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.063321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.354541 (E_RNA) where: Base-Base interactions energy: -1173.164 where: short stacking energy: -464.936 Base-Backbone interact. energy: -1.389 local terms energy: -481.801011 where: bonds (distance) C4'-P energy: -99.690 bonds (distance) P-C4' energy: -85.508 flat angles C4'-P-C4' energy: -94.929 flat angles P-C4'-P energy: -66.951 tors. eta vs tors. theta energy: -134.722 Dist. restrs. and SS energy: 18.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -1554.139386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1554.139386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1570.001701 (E_RNA) where: Base-Base interactions energy: -1129.226 where: short stacking energy: -435.099 Base-Backbone interact. energy: -0.667 local terms energy: -440.108430 where: bonds (distance) C4'-P energy: -83.019 bonds (distance) P-C4' energy: -84.738 flat angles C4'-P-C4' energy: -92.689 flat angles P-C4'-P energy: -49.438 tors. eta vs tors. theta energy: -130.225 Dist. restrs. and SS energy: 15.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -2094.803334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.803334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.651610 (E_RNA) where: Base-Base interactions energy: -1494.092 where: short stacking energy: -598.796 Base-Backbone interact. energy: -2.901 local terms energy: -601.658589 where: bonds (distance) C4'-P energy: -108.441 bonds (distance) P-C4' energy: -96.868 flat angles C4'-P-C4' energy: -120.181 flat angles P-C4'-P energy: -84.752 tors. eta vs tors. theta energy: -191.417 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: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -2110.160659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.160659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.601864 (E_RNA) where: Base-Base interactions energy: -1510.906 where: short stacking energy: -621.670 Base-Backbone interact. energy: -2.279 local terms energy: -603.416967 where: bonds (distance) C4'-P energy: -100.960 bonds (distance) P-C4' energy: -103.813 flat angles C4'-P-C4' energy: -122.925 flat angles P-C4'-P energy: -83.925 tors. eta vs tors. theta energy: -191.794 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -2057.117814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.117814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.546364 (E_RNA) where: Base-Base interactions energy: -1479.561 where: short stacking energy: -603.169 Base-Backbone interact. energy: 1.396 local terms energy: -583.380872 where: bonds (distance) C4'-P energy: -80.895 bonds (distance) P-C4' energy: -93.246 flat angles C4'-P-C4' energy: -134.017 flat angles P-C4'-P energy: -86.435 tors. eta vs tors. theta energy: -188.787 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1957.567555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.567555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.839451 (E_RNA) where: Base-Base interactions energy: -1382.451 where: short stacking energy: -570.224 Base-Backbone interact. energy: -1.900 local terms energy: -579.488232 where: bonds (distance) C4'-P energy: -96.121 bonds (distance) P-C4' energy: -111.366 flat angles C4'-P-C4' energy: -117.570 flat angles P-C4'-P energy: -81.879 tors. eta vs tors. theta energy: -172.553 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1922.116803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.116803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.113041 (E_RNA) where: Base-Base interactions energy: -1375.376 where: short stacking energy: -543.611 Base-Backbone interact. energy: -2.682 local terms energy: -549.054854 where: bonds (distance) C4'-P energy: -93.942 bonds (distance) P-C4' energy: -100.376 flat angles C4'-P-C4' energy: -105.826 flat angles P-C4'-P energy: -78.298 tors. eta vs tors. theta energy: -170.613 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -1841.816536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.816536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.289996 (E_RNA) where: Base-Base interactions energy: -1319.214 where: short stacking energy: -527.873 Base-Backbone interact. energy: -0.256 local terms energy: -527.819669 where: bonds (distance) C4'-P energy: -101.133 bonds (distance) P-C4' energy: -70.060 flat angles C4'-P-C4' energy: -108.164 flat angles P-C4'-P energy: -85.083 tors. eta vs tors. theta energy: -163.379 Dist. restrs. and SS energy: 5.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -1841.648795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.648795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.006413 (E_RNA) where: Base-Base interactions energy: -1338.901 where: short stacking energy: -543.991 Base-Backbone interact. energy: -0.331 local terms energy: -507.775002 where: bonds (distance) C4'-P energy: -79.887 bonds (distance) P-C4' energy: -75.915 flat angles C4'-P-C4' energy: -110.591 flat angles P-C4'-P energy: -68.717 tors. eta vs tors. theta energy: -172.666 Dist. restrs. and SS energy: 5.358 (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: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -1704.369001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.369001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.177428 (E_RNA) where: Base-Base interactions energy: -1237.565 where: short stacking energy: -486.097 Base-Backbone interact. energy: 0.112 local terms energy: -475.724605 where: bonds (distance) C4'-P energy: -70.316 bonds (distance) P-C4' energy: -81.409 flat angles C4'-P-C4' energy: -113.647 flat angles P-C4'-P energy: -65.499 tors. eta vs tors. theta energy: -144.853 Dist. restrs. and SS energy: 8.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -1620.584108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.584108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.120081 (E_RNA) where: Base-Base interactions energy: -1170.556 where: short stacking energy: -442.629 Base-Backbone interact. energy: -0.336 local terms energy: -460.227959 where: bonds (distance) C4'-P energy: -79.302 bonds (distance) P-C4' energy: -89.621 flat angles C4'-P-C4' energy: -94.464 flat angles P-C4'-P energy: -57.162 tors. eta vs tors. theta energy: -139.679 Dist. restrs. and SS energy: 10.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -1542.056001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.056001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1560.187357 (E_RNA) where: Base-Base interactions energy: -1102.797 where: short stacking energy: -454.408 Base-Backbone interact. energy: -0.977 local terms energy: -456.413406 where: bonds (distance) C4'-P energy: -71.144 bonds (distance) P-C4' energy: -82.716 flat angles C4'-P-C4' energy: -96.327 flat angles P-C4'-P energy: -68.696 tors. eta vs tors. theta energy: -137.530 Dist. restrs. and SS energy: 18.131 (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: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -2111.185969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.185969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.080855 (E_RNA) where: Base-Base interactions energy: -1500.529 where: short stacking energy: -595.533 Base-Backbone interact. energy: -2.049 local terms energy: -612.502579 where: bonds (distance) C4'-P energy: -112.319 bonds (distance) P-C4' energy: -110.489 flat angles C4'-P-C4' energy: -113.155 flat angles P-C4'-P energy: -90.100 tors. eta vs tors. theta energy: -186.440 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -2085.860604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.860604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.527868 (E_RNA) where: Base-Base interactions energy: -1466.967 where: short stacking energy: -604.711 Base-Backbone interact. energy: -3.412 local terms energy: -620.149131 where: bonds (distance) C4'-P energy: -100.664 bonds (distance) P-C4' energy: -112.435 flat angles C4'-P-C4' energy: -122.434 flat angles P-C4'-P energy: -86.692 tors. eta vs tors. theta energy: -197.924 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -2016.840441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.840441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.872871 (E_RNA) where: Base-Base interactions energy: -1456.024 where: short stacking energy: -590.022 Base-Backbone interact. energy: 1.821 local terms energy: -569.670068 where: bonds (distance) C4'-P energy: -94.408 bonds (distance) P-C4' energy: -90.132 flat angles C4'-P-C4' energy: -118.197 flat angles P-C4'-P energy: -85.371 tors. eta vs tors. theta energy: -181.562 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1994.309152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.309152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.350523 (E_RNA) where: Base-Base interactions energy: -1388.623 where: short stacking energy: -582.322 Base-Backbone interact. energy: -0.280 local terms energy: -609.447849 where: bonds (distance) C4'-P energy: -104.035 bonds (distance) P-C4' energy: -95.343 flat angles C4'-P-C4' energy: -132.058 flat angles P-C4'-P energy: -82.440 tors. eta vs tors. theta energy: -195.572 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -1957.415154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.415154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.565045 (E_RNA) where: Base-Base interactions energy: -1393.476 where: short stacking energy: -575.688 Base-Backbone interact. energy: 3.533 local terms energy: -572.622864 where: bonds (distance) C4'-P energy: -100.797 bonds (distance) P-C4' energy: -84.078 flat angles C4'-P-C4' energy: -121.698 flat angles P-C4'-P energy: -81.699 tors. eta vs tors. theta energy: -184.351 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -1872.486642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.486642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.118804 (E_RNA) where: Base-Base interactions energy: -1330.274 where: short stacking energy: -549.794 Base-Backbone interact. energy: -0.543 local terms energy: -546.302525 where: bonds (distance) C4'-P energy: -97.432 bonds (distance) P-C4' energy: -94.067 flat angles C4'-P-C4' energy: -114.297 flat angles P-C4'-P energy: -74.656 tors. eta vs tors. theta energy: -165.850 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -1829.576024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.576024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.474488 (E_RNA) where: Base-Base interactions energy: -1300.370 where: short stacking energy: -513.576 Base-Backbone interact. energy: -0.456 local terms energy: -534.648959 where: bonds (distance) C4'-P energy: -79.089 bonds (distance) P-C4' energy: -99.149 flat angles C4'-P-C4' energy: -115.820 flat angles P-C4'-P energy: -69.921 tors. eta vs tors. theta energy: -170.671 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -1731.631944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.631944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.603397 (E_RNA) where: Base-Base interactions energy: -1231.479 where: short stacking energy: -489.200 Base-Backbone interact. energy: -1.073 local terms energy: -509.051235 where: bonds (distance) C4'-P energy: -95.072 bonds (distance) P-C4' energy: -61.671 flat angles C4'-P-C4' energy: -118.104 flat angles P-C4'-P energy: -70.242 tors. eta vs tors. theta energy: -163.962 Dist. restrs. and SS energy: 9.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -1616.398086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.398086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.652986 (E_RNA) where: Base-Base interactions energy: -1155.854 where: short stacking energy: -437.228 Base-Backbone interact. energy: 0.951 local terms energy: -475.749552 where: bonds (distance) C4'-P energy: -76.730 bonds (distance) P-C4' energy: -68.532 flat angles C4'-P-C4' energy: -106.980 flat angles P-C4'-P energy: -74.600 tors. eta vs tors. theta energy: -148.906 Dist. restrs. and SS energy: 14.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -1550.731399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.731399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.226519 (E_RNA) where: Base-Base interactions energy: -1149.421 where: short stacking energy: -450.171 Base-Backbone interact. energy: 3.776 local terms energy: -415.581660 where: bonds (distance) C4'-P energy: -73.985 bonds (distance) P-C4' energy: -66.564 flat angles C4'-P-C4' energy: -94.112 flat angles P-C4'-P energy: -54.800 tors. eta vs tors. theta energy: -126.121 Dist. restrs. and SS energy: 10.495 (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: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -2120.593162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.593162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.875688 (E_RNA) where: Base-Base interactions energy: -1509.497 where: short stacking energy: -618.596 Base-Backbone interact. energy: -0.723 local terms energy: -614.655375 where: bonds (distance) C4'-P energy: -103.511 bonds (distance) P-C4' energy: -109.377 flat angles C4'-P-C4' energy: -124.696 flat angles P-C4'-P energy: -83.052 tors. eta vs tors. theta energy: -194.020 Dist. restrs. and SS energy: 4.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -2064.792731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.792731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.619389 (E_RNA) where: Base-Base interactions energy: -1467.112 where: short stacking energy: -582.614 Base-Backbone interact. energy: -0.716 local terms energy: -601.791469 where: bonds (distance) C4'-P energy: -103.829 bonds (distance) P-C4' energy: -107.939 flat angles C4'-P-C4' energy: -113.574 flat angles P-C4'-P energy: -89.529 tors. eta vs tors. theta energy: -186.919 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -2039.925368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.925368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.195512 (E_RNA) where: Base-Base interactions energy: -1456.299 where: short stacking energy: -593.997 Base-Backbone interact. energy: -1.126 local terms energy: -587.770912 where: bonds (distance) C4'-P energy: -101.620 bonds (distance) P-C4' energy: -98.423 flat angles C4'-P-C4' energy: -119.841 flat angles P-C4'-P energy: -84.342 tors. eta vs tors. theta energy: -183.545 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1983.099840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.099840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.710396 (E_RNA) where: Base-Base interactions energy: -1409.454 where: short stacking energy: -583.130 Base-Backbone interact. energy: -0.223 local terms energy: -578.033143 where: bonds (distance) C4'-P energy: -90.252 bonds (distance) P-C4' energy: -92.270 flat angles C4'-P-C4' energy: -127.968 flat angles P-C4'-P energy: -87.280 tors. eta vs tors. theta energy: -180.264 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1925.791014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.791014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.547198 (E_RNA) where: Base-Base interactions energy: -1384.199 where: short stacking energy: -574.721 Base-Backbone interact. energy: -0.665 local terms energy: -546.683096 where: bonds (distance) C4'-P energy: -82.250 bonds (distance) P-C4' energy: -95.400 flat angles C4'-P-C4' energy: -119.771 flat angles P-C4'-P energy: -75.429 tors. eta vs tors. theta energy: -173.833 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1836.299303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.299303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.445075 (E_RNA) where: Base-Base interactions energy: -1316.764 where: short stacking energy: -554.671 Base-Backbone interact. energy: -0.276 local terms energy: -527.405607 where: bonds (distance) C4'-P energy: -86.600 bonds (distance) P-C4' energy: -95.810 flat angles C4'-P-C4' energy: -106.182 flat angles P-C4'-P energy: -73.466 tors. eta vs tors. theta energy: -165.349 Dist. restrs. and SS energy: 8.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -1797.807474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.807474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.512711 (E_RNA) where: Base-Base interactions energy: -1283.545 where: short stacking energy: -521.941 Base-Backbone interact. energy: -0.348 local terms energy: -522.620248 where: bonds (distance) C4'-P energy: -85.210 bonds (distance) P-C4' energy: -94.911 flat angles C4'-P-C4' energy: -107.976 flat angles P-C4'-P energy: -70.907 tors. eta vs tors. theta energy: -163.615 Dist. restrs. and SS energy: 8.705 (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: 7 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -1639.894395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1639.894395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.060220 (E_RNA) where: Base-Base interactions energy: -1186.969 where: short stacking energy: -485.454 Base-Backbone interact. energy: -0.314 local terms energy: -475.777227 where: bonds (distance) C4'-P energy: -77.735 bonds (distance) P-C4' energy: -89.008 flat angles C4'-P-C4' energy: -100.265 flat angles P-C4'-P energy: -64.313 tors. eta vs tors. theta energy: -144.456 Dist. restrs. and SS energy: 23.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -1646.456080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.456080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.357850 (E_RNA) where: Base-Base interactions energy: -1149.495 where: short stacking energy: -461.788 Base-Backbone interact. energy: 0.589 local terms energy: -507.451846 where: bonds (distance) C4'-P energy: -109.609 bonds (distance) P-C4' energy: -76.064 flat angles C4'-P-C4' energy: -98.572 flat angles P-C4'-P energy: -74.671 tors. eta vs tors. theta energy: -148.535 Dist. restrs. and SS energy: 9.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -1546.015364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.015364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.853308 (E_RNA) where: Base-Base interactions energy: -1137.854 where: short stacking energy: -441.608 Base-Backbone interact. energy: -0.941 local terms energy: -423.058944 where: bonds (distance) C4'-P energy: -67.703 bonds (distance) P-C4' energy: -73.205 flat angles C4'-P-C4' energy: -101.468 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -129.202 Dist. restrs. and SS energy: 15.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -2118.501793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.501793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.093609 (E_RNA) where: Base-Base interactions energy: -1513.298 where: short stacking energy: -619.125 Base-Backbone interact. energy: -1.296 local terms energy: -607.500144 where: bonds (distance) C4'-P energy: -105.793 bonds (distance) P-C4' energy: -98.739 flat angles C4'-P-C4' energy: -126.314 flat angles P-C4'-P energy: -80.928 tors. eta vs tors. theta energy: -195.726 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: 2, replica: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -2091.363434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.363434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.409662 (E_RNA) where: Base-Base interactions energy: -1494.545 where: short stacking energy: -614.809 Base-Backbone interact. energy: -1.693 local terms energy: -601.172351 where: bonds (distance) C4'-P energy: -92.388 bonds (distance) P-C4' energy: -95.745 flat angles C4'-P-C4' energy: -129.165 flat angles P-C4'-P energy: -91.369 tors. eta vs tors. theta energy: -192.507 Dist. restrs. and SS energy: 6.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -2041.014685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.014685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.555411 (E_RNA) where: Base-Base interactions energy: -1489.808 where: short stacking energy: -593.864 Base-Backbone interact. energy: -0.545 local terms energy: -556.202505 where: bonds (distance) C4'-P energy: -79.930 bonds (distance) P-C4' energy: -95.462 flat angles C4'-P-C4' energy: -119.794 flat angles P-C4'-P energy: -74.435 tors. eta vs tors. theta energy: -186.582 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1991.446090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.446090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.487768 (E_RNA) where: Base-Base interactions energy: -1398.655 where: short stacking energy: -589.023 Base-Backbone interact. energy: -1.645 local terms energy: -596.188046 where: bonds (distance) C4'-P energy: -95.873 bonds (distance) P-C4' energy: -106.773 flat angles C4'-P-C4' energy: -124.902 flat angles P-C4'-P energy: -85.021 tors. eta vs tors. theta energy: -183.619 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1929.379469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.379469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.965067 (E_RNA) where: Base-Base interactions energy: -1366.328 where: short stacking energy: -557.019 Base-Backbone interact. energy: -1.649 local terms energy: -565.988412 where: bonds (distance) C4'-P energy: -91.583 bonds (distance) P-C4' energy: -104.138 flat angles C4'-P-C4' energy: -113.208 flat angles P-C4'-P energy: -75.080 tors. eta vs tors. theta energy: -181.979 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: 6, replica: 10 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -1863.548450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.548450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.158546 (E_RNA) where: Base-Base interactions energy: -1350.169 where: short stacking energy: -540.102 Base-Backbone interact. energy: -2.322 local terms energy: -516.667139 where: bonds (distance) C4'-P energy: -82.254 bonds (distance) P-C4' energy: -92.877 flat angles C4'-P-C4' energy: -117.682 flat angles P-C4'-P energy: -60.959 tors. eta vs tors. theta energy: -162.896 Dist. restrs. and SS energy: 5.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -1803.669966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.669966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.960949 (E_RNA) where: Base-Base interactions energy: -1302.226 where: short stacking energy: -523.763 Base-Backbone interact. energy: -0.542 local terms energy: -505.193461 where: bonds (distance) C4'-P energy: -85.479 bonds (distance) P-C4' energy: -83.870 flat angles C4'-P-C4' energy: -110.037 flat angles P-C4'-P energy: -68.523 tors. eta vs tors. theta energy: -157.285 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -1629.256590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.256590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.024288 (E_RNA) where: Base-Base interactions energy: -1187.069 where: short stacking energy: -490.405 Base-Backbone interact. energy: 0.982 local terms energy: -453.937729 where: bonds (distance) C4'-P energy: -81.463 bonds (distance) P-C4' energy: -70.083 flat angles C4'-P-C4' energy: -99.146 flat angles P-C4'-P energy: -65.460 tors. eta vs tors. theta energy: -137.786 Dist. restrs. and SS energy: 10.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -1665.366144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.366144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.008609 (E_RNA) where: Base-Base interactions energy: -1228.022 where: short stacking energy: -488.184 Base-Backbone interact. energy: 5.871 local terms energy: -455.857078 where: bonds (distance) C4'-P energy: -78.026 bonds (distance) P-C4' energy: -76.211 flat angles C4'-P-C4' energy: -101.294 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -142.420 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -1494.752814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1494.752814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1512.654913 (E_RNA) where: Base-Base interactions energy: -1115.120 where: short stacking energy: -427.873 Base-Backbone interact. energy: 0.215 local terms energy: -397.750626 where: bonds (distance) C4'-P energy: -66.716 bonds (distance) P-C4' energy: -53.345 flat angles C4'-P-C4' energy: -90.952 flat angles P-C4'-P energy: -57.264 tors. eta vs tors. theta energy: -129.473 Dist. restrs. and SS energy: 17.902 (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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -2094.142627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.142627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.985630 (E_RNA) where: Base-Base interactions energy: -1482.736 where: short stacking energy: -604.578 Base-Backbone interact. energy: 1.826 local terms energy: -617.075907 where: bonds (distance) C4'-P energy: -89.422 bonds (distance) P-C4' energy: -121.851 flat angles C4'-P-C4' energy: -125.978 flat angles P-C4'-P energy: -91.235 tors. eta vs tors. theta energy: -188.590 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -2060.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.489375 (E_RNA) where: Base-Base interactions energy: -1482.877 where: short stacking energy: -593.812 Base-Backbone interact. energy: -0.747 local terms energy: -580.865608 where: bonds (distance) C4'-P energy: -88.885 bonds (distance) P-C4' energy: -108.618 flat angles C4'-P-C4' energy: -112.099 flat angles P-C4'-P energy: -86.846 tors. eta vs tors. theta energy: -184.419 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -2049.328911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.328911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.324744 (E_RNA) where: Base-Base interactions energy: -1470.759 where: short stacking energy: -595.827 Base-Backbone interact. energy: 0.468 local terms energy: -585.033597 where: bonds (distance) C4'-P energy: -99.427 bonds (distance) P-C4' energy: -95.421 flat angles C4'-P-C4' energy: -119.016 flat angles P-C4'-P energy: -88.636 tors. eta vs tors. theta energy: -182.533 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1972.089875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.089875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.002824 (E_RNA) where: Base-Base interactions energy: -1394.533 where: short stacking energy: -571.769 Base-Backbone interact. energy: -1.911 local terms energy: -579.559238 where: bonds (distance) C4'-P energy: -104.097 bonds (distance) P-C4' energy: -100.266 flat angles C4'-P-C4' energy: -116.431 flat angles P-C4'-P energy: -78.583 tors. eta vs tors. theta energy: -180.182 Dist. restrs. and SS energy: 3.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -1943.573502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.573502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.632735 (E_RNA) where: Base-Base interactions energy: -1396.699 where: short stacking energy: -609.367 Base-Backbone interact. energy: -0.245 local terms energy: -551.688795 where: bonds (distance) C4'-P energy: -77.968 bonds (distance) P-C4' energy: -82.473 flat angles C4'-P-C4' energy: -123.401 flat angles P-C4'-P energy: -77.482 tors. eta vs tors. theta energy: -190.365 Dist. restrs. and SS energy: 5.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1873.033384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.033384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.026963 (E_RNA) where: Base-Base interactions energy: -1338.998 where: short stacking energy: -548.188 Base-Backbone interact. energy: -1.790 local terms energy: -538.238193 where: bonds (distance) C4'-P energy: -87.871 bonds (distance) P-C4' energy: -71.865 flat angles C4'-P-C4' energy: -112.338 flat angles P-C4'-P energy: -88.606 tors. eta vs tors. theta energy: -177.558 Dist. restrs. and SS energy: 5.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -1802.380274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.380274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.583079 (E_RNA) where: Base-Base interactions energy: -1265.528 where: short stacking energy: -508.082 Base-Backbone interact. energy: -0.263 local terms energy: -544.792242 where: bonds (distance) C4'-P energy: -100.132 bonds (distance) P-C4' energy: -104.634 flat angles C4'-P-C4' energy: -115.305 flat angles P-C4'-P energy: -58.325 tors. eta vs tors. theta energy: -166.396 Dist. restrs. and SS energy: 8.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -1686.923766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.923766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.098386 (E_RNA) where: Base-Base interactions energy: -1213.879 where: short stacking energy: -463.147 Base-Backbone interact. energy: 0.113 local terms energy: -483.332049 where: bonds (distance) C4'-P energy: -85.842 bonds (distance) P-C4' energy: -94.486 flat angles C4'-P-C4' energy: -104.078 flat angles P-C4'-P energy: -53.267 tors. eta vs tors. theta energy: -145.659 Dist. restrs. and SS energy: 10.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -1600.203917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.203917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.927944 (E_RNA) where: Base-Base interactions energy: -1177.116 where: short stacking energy: -432.650 Base-Backbone interact. energy: 1.080 local terms energy: -442.892274 where: bonds (distance) C4'-P energy: -83.064 bonds (distance) P-C4' energy: -73.685 flat angles C4'-P-C4' energy: -96.404 flat angles P-C4'-P energy: -54.505 tors. eta vs tors. theta energy: -135.235 Dist. restrs. and SS energy: 18.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -1521.664403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1521.664403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.616272 (E_RNA) where: Base-Base interactions energy: -1101.175 where: short stacking energy: -439.104 Base-Backbone interact. energy: -0.492 local terms energy: -447.948727 where: bonds (distance) C4'-P energy: -69.429 bonds (distance) P-C4' energy: -96.261 flat angles C4'-P-C4' energy: -82.187 flat angles P-C4'-P energy: -70.717 tors. eta vs tors. theta energy: -129.355 Dist. restrs. and SS energy: 27.952 (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: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -2117.168927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.168927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.991153 (E_RNA) where: Base-Base interactions energy: -1508.917 where: short stacking energy: -621.610 Base-Backbone interact. energy: 0.133 local terms energy: -612.207207 where: bonds (distance) C4'-P energy: -100.833 bonds (distance) P-C4' energy: -108.144 flat angles C4'-P-C4' energy: -127.033 flat angles P-C4'-P energy: -84.701 tors. eta vs tors. theta energy: -191.496 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: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -2066.038281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.038281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.044707 (E_RNA) where: Base-Base interactions energy: -1470.920 where: short stacking energy: -606.635 Base-Backbone interact. energy: 0.087 local terms energy: -599.211782 where: bonds (distance) C4'-P energy: -89.816 bonds (distance) P-C4' energy: -105.555 flat angles C4'-P-C4' energy: -127.335 flat angles P-C4'-P energy: -88.348 tors. eta vs tors. theta energy: -188.157 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -2026.187054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.187054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.871145 (E_RNA) where: Base-Base interactions energy: -1441.774 where: short stacking energy: -575.605 Base-Backbone interact. energy: -1.254 local terms energy: -590.842687 where: bonds (distance) C4'-P energy: -115.267 bonds (distance) P-C4' energy: -87.849 flat angles C4'-P-C4' energy: -124.819 flat angles P-C4'-P energy: -79.645 tors. eta vs tors. theta energy: -183.262 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1969.911886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.911886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.556563 (E_RNA) where: Base-Base interactions energy: -1409.797 where: short stacking energy: -568.874 Base-Backbone interact. energy: -1.750 local terms energy: -564.009869 where: bonds (distance) C4'-P energy: -101.333 bonds (distance) P-C4' energy: -87.474 flat angles C4'-P-C4' energy: -109.240 flat angles P-C4'-P energy: -75.709 tors. eta vs tors. theta energy: -190.255 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: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1941.301372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.301372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.146979 (E_RNA) where: Base-Base interactions energy: -1385.404 where: short stacking energy: -561.487 Base-Backbone interact. energy: -0.980 local terms energy: -558.762802 where: bonds (distance) C4'-P energy: -95.853 bonds (distance) P-C4' energy: -88.712 flat angles C4'-P-C4' energy: -124.326 flat angles P-C4'-P energy: -71.914 tors. eta vs tors. theta energy: -177.957 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1881.710814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.710814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.131953 (E_RNA) where: Base-Base interactions energy: -1340.933 where: short stacking energy: -549.321 Base-Backbone interact. energy: 0.758 local terms energy: -549.957233 where: bonds (distance) C4'-P energy: -82.318 bonds (distance) P-C4' energy: -90.933 flat angles C4'-P-C4' energy: -115.540 flat angles P-C4'-P energy: -82.908 tors. eta vs tors. theta energy: -178.257 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -1825.136567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.136567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.021016 (E_RNA) where: Base-Base interactions energy: -1300.231 where: short stacking energy: -525.033 Base-Backbone interact. energy: -2.788 local terms energy: -531.002219 where: bonds (distance) C4'-P energy: -94.168 bonds (distance) P-C4' energy: -90.612 flat angles C4'-P-C4' energy: -111.249 flat angles P-C4'-P energy: -65.995 tors. eta vs tors. theta energy: -168.977 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -1636.660065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.660065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.767089 (E_RNA) where: Base-Base interactions energy: -1178.363 where: short stacking energy: -469.135 Base-Backbone interact. energy: 0.866 local terms energy: -472.269891 where: bonds (distance) C4'-P energy: -83.851 bonds (distance) P-C4' energy: -83.009 flat angles C4'-P-C4' energy: -97.170 flat angles P-C4'-P energy: -62.551 tors. eta vs tors. theta energy: -145.688 Dist. restrs. and SS energy: 13.107 (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: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -1617.118810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.118810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.155208 (E_RNA) where: Base-Base interactions energy: -1149.026 where: short stacking energy: -463.788 Base-Backbone interact. energy: 2.330 local terms energy: -486.459387 where: bonds (distance) C4'-P energy: -94.322 bonds (distance) P-C4' energy: -90.037 flat angles C4'-P-C4' energy: -103.634 flat angles P-C4'-P energy: -50.802 tors. eta vs tors. theta energy: -147.664 Dist. restrs. and SS energy: 16.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -1542.384336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.384336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.984406 (E_RNA) where: Base-Base interactions energy: -1125.051 where: short stacking energy: -435.319 Base-Backbone interact. energy: -2.128 local terms energy: -435.805418 where: bonds (distance) C4'-P energy: -72.514 bonds (distance) P-C4' energy: -75.312 flat angles C4'-P-C4' energy: -101.626 flat angles P-C4'-P energy: -62.563 tors. eta vs tors. theta energy: -123.791 Dist. restrs. and SS energy: 20.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -2132.474147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.474147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.952717 (E_RNA) where: Base-Base interactions energy: -1519.940 where: short stacking energy: -622.777 Base-Backbone interact. energy: -0.980 local terms energy: -615.032618 where: bonds (distance) C4'-P energy: -90.962 bonds (distance) P-C4' energy: -103.180 flat angles C4'-P-C4' energy: -131.815 flat angles P-C4'-P energy: -95.441 tors. eta vs tors. theta energy: -193.634 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -2065.504491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.504491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.243297 (E_RNA) where: Base-Base interactions energy: -1467.085 where: short stacking energy: -585.901 Base-Backbone interact. energy: -0.769 local terms energy: -601.389506 where: bonds (distance) C4'-P energy: -98.474 bonds (distance) P-C4' energy: -98.679 flat angles C4'-P-C4' energy: -126.618 flat angles P-C4'-P energy: -88.247 tors. eta vs tors. theta energy: -189.371 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: 3, replica: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -2065.136792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.136792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.872095 (E_RNA) where: Base-Base interactions energy: -1474.194 where: short stacking energy: -588.298 Base-Backbone interact. energy: -1.388 local terms energy: -595.290010 where: bonds (distance) C4'-P energy: -84.076 bonds (distance) P-C4' energy: -113.623 flat angles C4'-P-C4' energy: -122.462 flat angles P-C4'-P energy: -89.705 tors. eta vs tors. theta energy: -185.424 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1994.953885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.953885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.648851 (E_RNA) where: Base-Base interactions energy: -1439.829 where: short stacking energy: -590.254 Base-Backbone interact. energy: -0.935 local terms energy: -558.885094 where: bonds (distance) C4'-P energy: -103.980 bonds (distance) P-C4' energy: -87.666 flat angles C4'-P-C4' energy: -111.815 flat angles P-C4'-P energy: -72.021 tors. eta vs tors. theta energy: -183.402 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: 5, replica: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1989.319689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.319689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.356860 (E_RNA) where: Base-Base interactions energy: -1417.321 where: short stacking energy: -575.165 Base-Backbone interact. energy: -0.876 local terms energy: -576.159332 where: bonds (distance) C4'-P energy: -96.368 bonds (distance) P-C4' energy: -82.902 flat angles C4'-P-C4' energy: -114.747 flat angles P-C4'-P energy: -89.552 tors. eta vs tors. theta energy: -192.590 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: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1913.228693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.228693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.060335 (E_RNA) where: Base-Base interactions energy: -1363.317 where: short stacking energy: -557.499 Base-Backbone interact. energy: -0.097 local terms energy: -556.646062 where: bonds (distance) C4'-P energy: -90.881 bonds (distance) P-C4' energy: -102.408 flat angles C4'-P-C4' energy: -115.070 flat angles P-C4'-P energy: -75.828 tors. eta vs tors. theta energy: -172.459 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1826.142515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.142515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.197741 (E_RNA) where: Base-Base interactions energy: -1324.182 where: short stacking energy: -526.068 Base-Backbone interact. energy: -0.934 local terms energy: -507.081700 where: bonds (distance) C4'-P energy: -75.452 bonds (distance) P-C4' energy: -75.954 flat angles C4'-P-C4' energy: -111.462 flat angles P-C4'-P energy: -69.989 tors. eta vs tors. theta energy: -174.225 Dist. restrs. and SS energy: 6.055 (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: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -1589.601937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1589.601937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.379483 (E_RNA) where: Base-Base interactions energy: -1101.961 where: short stacking energy: -428.856 Base-Backbone interact. energy: -1.154 local terms energy: -501.264103 where: bonds (distance) C4'-P energy: -85.608 bonds (distance) P-C4' energy: -107.489 flat angles C4'-P-C4' energy: -100.622 flat angles P-C4'-P energy: -64.054 tors. eta vs tors. theta energy: -143.490 Dist. restrs. and SS energy: 14.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -1606.011328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1606.011328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.995090 (E_RNA) where: Base-Base interactions energy: -1170.261 where: short stacking energy: -462.302 Base-Backbone interact. energy: 2.798 local terms energy: -453.532714 where: bonds (distance) C4'-P energy: -76.175 bonds (distance) P-C4' energy: -87.870 flat angles C4'-P-C4' energy: -97.249 flat angles P-C4'-P energy: -48.946 tors. eta vs tors. theta energy: -143.293 Dist. restrs. and SS energy: 14.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -1476.968842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1476.968842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1502.354187 (E_RNA) where: Base-Base interactions energy: -1091.369 where: short stacking energy: -422.477 Base-Backbone interact. energy: -0.884 local terms energy: -410.101211 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -62.288 flat angles C4'-P-C4' energy: -94.740 flat angles P-C4'-P energy: -58.047 tors. eta vs tors. theta energy: -118.350 Dist. restrs. and SS energy: 25.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -2111.580384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.580384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.649669 (E_RNA) where: Base-Base interactions energy: -1505.291 where: short stacking energy: -614.990 Base-Backbone interact. energy: -0.453 local terms energy: -609.905461 where: bonds (distance) C4'-P energy: -95.548 bonds (distance) P-C4' energy: -99.901 flat angles C4'-P-C4' energy: -131.720 flat angles P-C4'-P energy: -91.287 tors. eta vs tors. theta energy: -191.449 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -2065.348605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.348605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.347117 (E_RNA) where: Base-Base interactions energy: -1463.527 where: short stacking energy: -592.212 Base-Backbone interact. energy: -0.407 local terms energy: -606.413664 where: bonds (distance) C4'-P energy: -105.807 bonds (distance) P-C4' energy: -104.896 flat angles C4'-P-C4' energy: -118.630 flat angles P-C4'-P energy: -89.356 tors. eta vs tors. theta energy: -187.724 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -2054.595233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.595233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.626858 (E_RNA) where: Base-Base interactions energy: -1461.274 where: short stacking energy: -611.162 Base-Backbone interact. energy: -1.166 local terms energy: -597.186442 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -93.881 flat angles C4'-P-C4' energy: -123.264 flat angles P-C4'-P energy: -87.083 tors. eta vs tors. theta energy: -194.369 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1977.249281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.249281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.409317 (E_RNA) where: Base-Base interactions energy: -1392.681 where: short stacking energy: -577.569 Base-Backbone interact. energy: -0.275 local terms energy: -590.453238 where: bonds (distance) C4'-P energy: -109.851 bonds (distance) P-C4' energy: -96.675 flat angles C4'-P-C4' energy: -121.380 flat angles P-C4'-P energy: -83.898 tors. eta vs tors. theta energy: -178.649 Dist. restrs. and SS energy: 6.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -1971.727122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.727122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.512668 (E_RNA) where: Base-Base interactions energy: -1386.863 where: short stacking energy: -553.144 Base-Backbone interact. energy: 0.989 local terms energy: -590.638558 where: bonds (distance) C4'-P energy: -108.237 bonds (distance) P-C4' energy: -101.932 flat angles C4'-P-C4' energy: -119.379 flat angles P-C4'-P energy: -83.556 tors. eta vs tors. theta energy: -177.535 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -1867.601579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.601579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.339272 (E_RNA) where: Base-Base interactions energy: -1347.929 where: short stacking energy: -554.987 Base-Backbone interact. energy: -0.246 local terms energy: -524.164197 where: bonds (distance) C4'-P energy: -100.776 bonds (distance) P-C4' energy: -65.552 flat angles C4'-P-C4' energy: -114.557 flat angles P-C4'-P energy: -64.754 tors. eta vs tors. theta energy: -178.525 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -1800.433317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.433317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.609428 (E_RNA) where: Base-Base interactions energy: -1282.102 where: short stacking energy: -513.597 Base-Backbone interact. energy: -0.794 local terms energy: -523.713296 where: bonds (distance) C4'-P energy: -89.653 bonds (distance) P-C4' energy: -95.817 flat angles C4'-P-C4' energy: -101.058 flat angles P-C4'-P energy: -71.103 tors. eta vs tors. theta energy: -166.084 Dist. restrs. and SS energy: 6.176 (S_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: 176 Temperature: 1.250000 Total energy: -1656.649300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.649300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.374361 (E_RNA) where: Base-Base interactions energy: -1171.487 where: short stacking energy: -465.509 Base-Backbone interact. energy: -1.823 local terms energy: -501.063793 where: bonds (distance) C4'-P energy: -94.398 bonds (distance) P-C4' energy: -101.245 flat angles C4'-P-C4' energy: -98.857 flat angles P-C4'-P energy: -58.222 tors. eta vs tors. theta energy: -148.342 Dist. restrs. and SS energy: 17.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -1605.964167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.964167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.682797 (E_RNA) where: Base-Base interactions energy: -1156.564 where: short stacking energy: -448.803 Base-Backbone interact. energy: 0.668 local terms energy: -470.786210 where: bonds (distance) C4'-P energy: -91.970 bonds (distance) P-C4' energy: -83.371 flat angles C4'-P-C4' energy: -90.850 flat angles P-C4'-P energy: -60.701 tors. eta vs tors. theta energy: -143.894 Dist. restrs. and SS energy: 20.719 (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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -1525.659305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1525.659305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1541.038530 (E_RNA) where: Base-Base interactions energy: -1124.771 where: short stacking energy: -450.570 Base-Backbone interact. energy: -1.358 local terms energy: -414.909633 where: bonds (distance) C4'-P energy: -73.914 bonds (distance) P-C4' energy: -70.044 flat angles C4'-P-C4' energy: -86.156 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -131.287 Dist. restrs. and SS energy: 15.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -2135.072044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.072044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.059573 (E_RNA) where: Base-Base interactions energy: -1499.311 where: short stacking energy: -618.065 Base-Backbone interact. energy: -1.065 local terms energy: -638.683729 where: bonds (distance) C4'-P energy: -110.414 bonds (distance) P-C4' energy: -117.994 flat angles C4'-P-C4' energy: -124.797 flat angles P-C4'-P energy: -91.564 tors. eta vs tors. theta energy: -193.914 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -2070.144517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.144517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.410049 (E_RNA) where: Base-Base interactions energy: -1475.999 where: short stacking energy: -588.275 Base-Backbone interact. energy: -0.574 local terms energy: -598.836472 where: bonds (distance) C4'-P energy: -99.717 bonds (distance) P-C4' energy: -94.405 flat angles C4'-P-C4' energy: -124.232 flat angles P-C4'-P energy: -97.174 tors. eta vs tors. theta energy: -183.308 Dist. restrs. and SS energy: 5.266 (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: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -2051.357072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.357072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.053797 (E_RNA) where: Base-Base interactions energy: -1456.617 where: short stacking energy: -584.919 Base-Backbone interact. energy: -0.593 local terms energy: -597.843931 where: bonds (distance) C4'-P energy: -93.907 bonds (distance) P-C4' energy: -104.708 flat angles C4'-P-C4' energy: -124.787 flat angles P-C4'-P energy: -89.148 tors. eta vs tors. theta energy: -185.294 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1941.550503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.550503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.654841 (E_RNA) where: Base-Base interactions energy: -1403.026 where: short stacking energy: -566.265 Base-Backbone interact. energy: -0.222 local terms energy: -542.406765 where: bonds (distance) C4'-P energy: -106.981 bonds (distance) P-C4' energy: -93.167 flat angles C4'-P-C4' energy: -102.988 flat angles P-C4'-P energy: -73.353 tors. eta vs tors. theta energy: -165.917 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: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1937.575153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.575153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.705067 (E_RNA) where: Base-Base interactions energy: -1394.191 where: short stacking energy: -576.256 Base-Backbone interact. energy: -0.215 local terms energy: -550.299064 where: bonds (distance) C4'-P energy: -93.151 bonds (distance) P-C4' energy: -87.116 flat angles C4'-P-C4' energy: -108.264 flat angles P-C4'-P energy: -79.718 tors. eta vs tors. theta energy: -182.050 Dist. restrs. and SS energy: 7.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1878.592344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.592344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.241138 (E_RNA) where: Base-Base interactions energy: -1364.053 where: short stacking energy: -544.493 Base-Backbone interact. energy: -0.469 local terms energy: -519.719177 where: bonds (distance) C4'-P energy: -75.194 bonds (distance) P-C4' energy: -93.402 flat angles C4'-P-C4' energy: -103.991 flat angles P-C4'-P energy: -73.191 tors. eta vs tors. theta energy: -173.941 Dist. restrs. and SS energy: 5.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -1783.969747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.969747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.807798 (E_RNA) where: Base-Base interactions energy: -1266.458 where: short stacking energy: -502.387 Base-Backbone interact. energy: 1.125 local terms energy: -524.474189 where: bonds (distance) C4'-P energy: -95.734 bonds (distance) P-C4' energy: -82.654 flat angles C4'-P-C4' energy: -106.665 flat angles P-C4'-P energy: -74.014 tors. eta vs tors. theta energy: -165.406 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -1654.755695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.755695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.427042 (E_RNA) where: Base-Base interactions energy: -1173.203 where: short stacking energy: -486.147 Base-Backbone interact. energy: -1.195 local terms energy: -498.028649 where: bonds (distance) C4'-P energy: -94.111 bonds (distance) P-C4' energy: -90.298 flat angles C4'-P-C4' energy: -109.557 flat angles P-C4'-P energy: -61.986 tors. eta vs tors. theta energy: -142.076 Dist. restrs. and SS energy: 17.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -1620.539269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.539269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1635.892238 (E_RNA) where: Base-Base interactions energy: -1169.989 where: short stacking energy: -467.018 Base-Backbone interact. energy: 0.609 local terms energy: -466.512314 where: bonds (distance) C4'-P energy: -74.186 bonds (distance) P-C4' energy: -85.756 flat angles C4'-P-C4' energy: -106.497 flat angles P-C4'-P energy: -53.169 tors. eta vs tors. theta energy: -146.904 Dist. restrs. and SS energy: 15.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -1576.619728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.619728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.915478 (E_RNA) where: Base-Base interactions energy: -1134.305 where: short stacking energy: -422.759 Base-Backbone interact. energy: -1.917 local terms energy: -453.692765 where: bonds (distance) C4'-P energy: -83.083 bonds (distance) P-C4' energy: -79.868 flat angles C4'-P-C4' energy: -96.646 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -134.981 Dist. restrs. and SS energy: 13.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -2151.282056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2151.282056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2155.141149 (E_RNA) where: Base-Base interactions energy: -1515.936 where: short stacking energy: -624.818 Base-Backbone interact. energy: -0.727 local terms energy: -638.477998 where: bonds (distance) C4'-P energy: -111.769 bonds (distance) P-C4' energy: -105.163 flat angles C4'-P-C4' energy: -133.224 flat angles P-C4'-P energy: -95.698 tors. eta vs tors. theta energy: -192.624 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -2094.567053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.567053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.289595 (E_RNA) where: Base-Base interactions energy: -1497.490 where: short stacking energy: -591.987 Base-Backbone interact. energy: -0.885 local terms energy: -600.914640 where: bonds (distance) C4'-P energy: -101.983 bonds (distance) P-C4' energy: -97.640 flat angles C4'-P-C4' energy: -128.442 flat angles P-C4'-P energy: -86.619 tors. eta vs tors. theta energy: -186.231 Dist. restrs. and SS energy: 4.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -2044.653363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.653363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.413161 (E_RNA) where: Base-Base interactions energy: -1448.613 where: short stacking energy: -582.024 Base-Backbone interact. energy: -0.922 local terms energy: -598.878456 where: bonds (distance) C4'-P energy: -105.482 bonds (distance) P-C4' energy: -98.716 flat angles C4'-P-C4' energy: -118.638 flat angles P-C4'-P energy: -85.946 tors. eta vs tors. theta energy: -190.096 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1960.046264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.046264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.604794 (E_RNA) where: Base-Base interactions energy: -1377.106 where: short stacking energy: -573.981 Base-Backbone interact. energy: -0.665 local terms energy: -586.833905 where: bonds (distance) C4'-P energy: -100.269 bonds (distance) P-C4' energy: -97.391 flat angles C4'-P-C4' energy: -121.564 flat angles P-C4'-P energy: -83.014 tors. eta vs tors. theta energy: -184.597 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -1942.137630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.137630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.035408 (E_RNA) where: Base-Base interactions energy: -1394.987 where: short stacking energy: -565.912 Base-Backbone interact. energy: 2.076 local terms energy: -554.124308 where: bonds (distance) C4'-P energy: -102.445 bonds (distance) P-C4' energy: -95.418 flat angles C4'-P-C4' energy: -104.237 flat angles P-C4'-P energy: -70.283 tors. eta vs tors. theta energy: -181.741 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1904.356129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.356129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.011123 (E_RNA) where: Base-Base interactions energy: -1354.116 where: short stacking energy: -556.106 Base-Backbone interact. energy: -1.268 local terms energy: -553.626390 where: bonds (distance) C4'-P energy: -96.271 bonds (distance) P-C4' energy: -87.492 flat angles C4'-P-C4' energy: -116.033 flat angles P-C4'-P energy: -79.553 tors. eta vs tors. theta energy: -174.277 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -1799.128321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.128321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.238356 (E_RNA) where: Base-Base interactions energy: -1282.619 where: short stacking energy: -510.220 Base-Backbone interact. energy: -1.621 local terms energy: -524.998272 where: bonds (distance) C4'-P energy: -83.275 bonds (distance) P-C4' energy: -86.967 flat angles C4'-P-C4' energy: -110.649 flat angles P-C4'-P energy: -76.245 tors. eta vs tors. theta energy: -167.862 Dist. restrs. and SS energy: 10.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -1675.425479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.425479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.865208 (E_RNA) where: Base-Base interactions energy: -1217.939 where: short stacking energy: -492.178 Base-Backbone interact. energy: -0.174 local terms energy: -469.752310 where: bonds (distance) C4'-P energy: -69.523 bonds (distance) P-C4' energy: -86.324 flat angles C4'-P-C4' energy: -93.048 flat angles P-C4'-P energy: -69.701 tors. eta vs tors. theta energy: -151.156 Dist. restrs. and SS energy: 12.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -1591.889260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.889260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.182745 (E_RNA) where: Base-Base interactions energy: -1145.188 where: short stacking energy: -468.705 Base-Backbone interact. energy: -0.341 local terms energy: -464.653557 where: bonds (distance) C4'-P energy: -78.451 bonds (distance) P-C4' energy: -82.296 flat angles C4'-P-C4' energy: -97.246 flat angles P-C4'-P energy: -59.598 tors. eta vs tors. theta energy: -147.062 Dist. restrs. and SS energy: 18.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -1572.227423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.227423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.099578 (E_RNA) where: Base-Base interactions energy: -1138.730 where: short stacking energy: -443.683 Base-Backbone interact. energy: -3.019 local terms energy: -450.350039 where: bonds (distance) C4'-P energy: -86.757 bonds (distance) P-C4' energy: -68.719 flat angles C4'-P-C4' energy: -103.790 flat angles P-C4'-P energy: -55.632 tors. eta vs tors. theta energy: -135.452 Dist. restrs. and SS energy: 19.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -2133.539945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2133.539945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.468903 (E_RNA) where: Base-Base interactions energy: -1523.744 where: short stacking energy: -622.071 Base-Backbone interact. energy: 0.558 local terms energy: -614.283036 where: bonds (distance) C4'-P energy: -101.218 bonds (distance) P-C4' energy: -105.777 flat angles C4'-P-C4' energy: -126.577 flat angles P-C4'-P energy: -93.439 tors. eta vs tors. theta energy: -187.273 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -2054.773426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.773426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.814423 (E_RNA) where: Base-Base interactions energy: -1485.629 where: short stacking energy: -601.549 Base-Backbone interact. energy: -1.126 local terms energy: -572.059597 where: bonds (distance) C4'-P energy: -101.870 bonds (distance) P-C4' energy: -84.412 flat angles C4'-P-C4' energy: -121.869 flat angles P-C4'-P energy: -86.665 tors. eta vs tors. theta energy: -177.243 Dist. restrs. and SS energy: 4.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -2043.395742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.395742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.298848 (E_RNA) where: Base-Base interactions energy: -1455.406 where: short stacking energy: -585.258 Base-Backbone interact. energy: -1.734 local terms energy: -590.158951 where: bonds (distance) C4'-P energy: -92.765 bonds (distance) P-C4' energy: -104.664 flat angles C4'-P-C4' energy: -120.750 flat angles P-C4'-P energy: -89.055 tors. eta vs tors. theta energy: -182.925 Dist. restrs. and SS energy: 3.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1941.512939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.512939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.525722 (E_RNA) where: Base-Base interactions energy: -1362.729 where: short stacking energy: -563.540 Base-Backbone interact. energy: -0.297 local terms energy: -582.499675 where: bonds (distance) C4'-P energy: -102.985 bonds (distance) P-C4' energy: -90.741 flat angles C4'-P-C4' energy: -124.966 flat angles P-C4'-P energy: -83.836 tors. eta vs tors. theta energy: -179.971 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1939.211120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.211120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.010276 (E_RNA) where: Base-Base interactions energy: -1390.016 where: short stacking energy: -575.839 Base-Backbone interact. energy: -1.883 local terms energy: -553.111480 where: bonds (distance) C4'-P energy: -82.392 bonds (distance) P-C4' energy: -86.642 flat angles C4'-P-C4' energy: -117.737 flat angles P-C4'-P energy: -87.732 tors. eta vs tors. theta energy: -178.609 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: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -1919.247138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.247138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.096019 (E_RNA) where: Base-Base interactions energy: -1368.853 where: short stacking energy: -555.773 Base-Backbone interact. energy: -0.349 local terms energy: -556.893949 where: bonds (distance) C4'-P energy: -89.072 bonds (distance) P-C4' energy: -88.314 flat angles C4'-P-C4' energy: -117.350 flat angles P-C4'-P energy: -80.523 tors. eta vs tors. theta energy: -181.636 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -1830.056455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.056455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.055456 (E_RNA) where: Base-Base interactions energy: -1333.719 where: short stacking energy: -527.529 Base-Backbone interact. energy: 0.807 local terms energy: -507.143059 where: bonds (distance) C4'-P energy: -89.251 bonds (distance) P-C4' energy: -70.020 flat angles C4'-P-C4' energy: -115.046 flat angles P-C4'-P energy: -66.236 tors. eta vs tors. theta energy: -166.591 Dist. restrs. and SS energy: 9.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -1711.370534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.370534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.889938 (E_RNA) where: Base-Base interactions energy: -1215.245 where: short stacking energy: -496.243 Base-Backbone interact. energy: -1.377 local terms energy: -508.267998 where: bonds (distance) C4'-P energy: -90.733 bonds (distance) P-C4' energy: -95.412 flat angles C4'-P-C4' energy: -92.562 flat angles P-C4'-P energy: -68.540 tors. eta vs tors. theta energy: -161.021 Dist. restrs. and SS energy: 13.519 (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: 179 Temperature: 1.300000 Total energy: -1630.064086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.064086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.270574 (E_RNA) where: Base-Base interactions energy: -1164.635 where: short stacking energy: -486.432 Base-Backbone interact. energy: -0.368 local terms energy: -483.267133 where: bonds (distance) C4'-P energy: -82.975 bonds (distance) P-C4' energy: -82.920 flat angles C4'-P-C4' energy: -99.378 flat angles P-C4'-P energy: -67.089 tors. eta vs tors. theta energy: -150.906 Dist. restrs. and SS energy: 18.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -1533.964174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.964174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1547.395383 (E_RNA) where: Base-Base interactions energy: -1105.097 where: short stacking energy: -442.040 Base-Backbone interact. energy: 5.338 local terms energy: -447.637140 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -83.139 flat angles C4'-P-C4' energy: -100.967 flat angles P-C4'-P energy: -67.770 tors. eta vs tors. theta energy: -131.757 Dist. restrs. and SS energy: 13.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -2110.342543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.342543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.515575 (E_RNA) where: Base-Base interactions energy: -1500.751 where: short stacking energy: -606.359 Base-Backbone interact. energy: -1.010 local terms energy: -612.754840 where: bonds (distance) C4'-P energy: -97.601 bonds (distance) P-C4' energy: -103.156 flat angles C4'-P-C4' energy: -126.916 flat angles P-C4'-P energy: -95.042 tors. eta vs tors. theta energy: -190.039 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -2071.241949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.241949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.094581 (E_RNA) where: Base-Base interactions energy: -1484.037 where: short stacking energy: -590.104 Base-Backbone interact. energy: -0.944 local terms energy: -593.113446 where: bonds (distance) C4'-P energy: -102.373 bonds (distance) P-C4' energy: -106.420 flat angles C4'-P-C4' energy: -120.198 flat angles P-C4'-P energy: -83.969 tors. eta vs tors. theta energy: -180.154 Dist. restrs. and SS energy: 6.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -2022.317494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.317494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.162823 (E_RNA) where: Base-Base interactions energy: -1426.735 where: short stacking energy: -570.621 Base-Backbone interact. energy: -1.339 local terms energy: -598.088301 where: bonds (distance) C4'-P energy: -98.976 bonds (distance) P-C4' energy: -88.105 flat angles C4'-P-C4' energy: -127.048 flat angles P-C4'-P energy: -95.285 tors. eta vs tors. theta energy: -188.674 Dist. restrs. and SS energy: 3.845 (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: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -2011.966946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.966946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.361527 (E_RNA) where: Base-Base interactions energy: -1435.768 where: short stacking energy: -576.352 Base-Backbone interact. energy: 0.308 local terms energy: -580.901288 where: bonds (distance) C4'-P energy: -103.108 bonds (distance) P-C4' energy: -100.622 flat angles C4'-P-C4' energy: -123.286 flat angles P-C4'-P energy: -69.833 tors. eta vs tors. theta energy: -184.053 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1927.470258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.470258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.735216 (E_RNA) where: Base-Base interactions energy: -1365.017 where: short stacking energy: -559.943 Base-Backbone interact. energy: 2.566 local terms energy: -569.283736 where: bonds (distance) C4'-P energy: -82.191 bonds (distance) P-C4' energy: -99.721 flat angles C4'-P-C4' energy: -117.875 flat angles P-C4'-P energy: -81.029 tors. eta vs tors. theta energy: -188.468 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -1874.019496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.019496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.696006 (E_RNA) where: Base-Base interactions energy: -1333.240 where: short stacking energy: -531.793 Base-Backbone interact. energy: -0.992 local terms energy: -547.464606 where: bonds (distance) C4'-P energy: -80.902 bonds (distance) P-C4' energy: -101.098 flat angles C4'-P-C4' energy: -108.821 flat angles P-C4'-P energy: -79.337 tors. eta vs tors. theta energy: -177.306 Dist. restrs. and SS energy: 7.677 (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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -1833.144780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.144780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.794385 (E_RNA) where: Base-Base interactions energy: -1331.927 where: short stacking energy: -508.253 Base-Backbone interact. energy: 0.387 local terms energy: -509.254252 where: bonds (distance) C4'-P energy: -91.890 bonds (distance) P-C4' energy: -79.742 flat angles C4'-P-C4' energy: -99.719 flat angles P-C4'-P energy: -80.244 tors. eta vs tors. theta energy: -157.659 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -1701.332527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.332527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.263429 (E_RNA) where: Base-Base interactions energy: -1196.310 where: short stacking energy: -492.335 Base-Backbone interact. energy: -3.824 local terms energy: -519.130156 where: bonds (distance) C4'-P energy: -86.719 bonds (distance) P-C4' energy: -74.657 flat angles C4'-P-C4' energy: -117.033 flat angles P-C4'-P energy: -82.254 tors. eta vs tors. theta energy: -158.468 Dist. restrs. and SS energy: 17.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -1624.452365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1624.452365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.241546 (E_RNA) where: Base-Base interactions energy: -1184.347 where: short stacking energy: -470.089 Base-Backbone interact. energy: -1.464 local terms energy: -448.430879 where: bonds (distance) C4'-P energy: -69.750 bonds (distance) P-C4' energy: -79.257 flat angles C4'-P-C4' energy: -89.420 flat angles P-C4'-P energy: -62.808 tors. eta vs tors. theta energy: -147.196 Dist. restrs. and SS energy: 9.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -1613.703949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1613.703949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.597404 (E_RNA) where: Base-Base interactions energy: -1165.467 where: short stacking energy: -441.860 Base-Backbone interact. energy: 0.445 local terms energy: -459.575017 where: bonds (distance) C4'-P energy: -71.618 bonds (distance) P-C4' energy: -75.869 flat angles C4'-P-C4' energy: -102.294 flat angles P-C4'-P energy: -74.204 tors. eta vs tors. theta energy: -135.589 Dist. restrs. and SS energy: 10.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -2105.315739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.315739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.267858 (E_RNA) where: Base-Base interactions energy: -1486.761 where: short stacking energy: -607.335 Base-Backbone interact. energy: 0.679 local terms energy: -623.186524 where: bonds (distance) C4'-P energy: -108.415 bonds (distance) P-C4' energy: -100.138 flat angles C4'-P-C4' energy: -130.792 flat angles P-C4'-P energy: -92.518 tors. eta vs tors. theta energy: -191.323 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -2091.535149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.535149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.276811 (E_RNA) where: Base-Base interactions energy: -1468.267 where: short stacking energy: -615.679 Base-Backbone interact. energy: -1.533 local terms energy: -628.476671 where: bonds (distance) C4'-P energy: -105.961 bonds (distance) P-C4' energy: -99.200 flat angles C4'-P-C4' energy: -126.901 flat angles P-C4'-P energy: -101.257 tors. eta vs tors. theta energy: -195.159 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -2038.784890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.784890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.499824 (E_RNA) where: Base-Base interactions energy: -1447.031 where: short stacking energy: -601.430 Base-Backbone interact. energy: 0.162 local terms energy: -595.630553 where: bonds (distance) C4'-P energy: -101.587 bonds (distance) P-C4' energy: -98.656 flat angles C4'-P-C4' energy: -124.705 flat angles P-C4'-P energy: -86.499 tors. eta vs tors. theta energy: -184.184 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -2001.543031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.543031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.335322 (E_RNA) where: Base-Base interactions energy: -1419.858 where: short stacking energy: -568.543 Base-Backbone interact. energy: 1.019 local terms energy: -587.496341 where: bonds (distance) C4'-P energy: -91.684 bonds (distance) P-C4' energy: -110.707 flat angles C4'-P-C4' energy: -118.550 flat angles P-C4'-P energy: -78.867 tors. eta vs tors. theta energy: -187.689 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1951.104596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.104596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.964031 (E_RNA) where: Base-Base interactions energy: -1400.117 where: short stacking energy: -587.011 Base-Backbone interact. energy: 0.149 local terms energy: -554.996095 where: bonds (distance) C4'-P energy: -92.928 bonds (distance) P-C4' energy: -81.172 flat angles C4'-P-C4' energy: -112.317 flat angles P-C4'-P energy: -85.974 tors. eta vs tors. theta energy: -182.604 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -1895.571393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.571393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.581535 (E_RNA) where: Base-Base interactions energy: -1350.115 where: short stacking energy: -567.511 Base-Backbone interact. energy: -0.989 local terms energy: -552.477047 where: bonds (distance) C4'-P energy: -94.200 bonds (distance) P-C4' energy: -94.102 flat angles C4'-P-C4' energy: -113.074 flat angles P-C4'-P energy: -77.279 tors. eta vs tors. theta energy: -173.821 Dist. restrs. and SS energy: 8.010 (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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -1852.712036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.712036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.052107 (E_RNA) where: Base-Base interactions energy: -1320.564 where: short stacking energy: -548.207 Base-Backbone interact. energy: 0.349 local terms energy: -537.837559 where: bonds (distance) C4'-P energy: -88.456 bonds (distance) P-C4' energy: -93.011 flat angles C4'-P-C4' energy: -99.536 flat angles P-C4'-P energy: -82.145 tors. eta vs tors. theta energy: -174.691 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -1693.924775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.924775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.405211 (E_RNA) where: Base-Base interactions energy: -1225.497 where: short stacking energy: -492.944 Base-Backbone interact. energy: 1.936 local terms energy: -485.844480 where: bonds (distance) C4'-P energy: -82.963 bonds (distance) P-C4' energy: -84.669 flat angles C4'-P-C4' energy: -100.838 flat angles P-C4'-P energy: -63.838 tors. eta vs tors. theta energy: -153.537 Dist. restrs. and SS energy: 15.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -1645.531763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.531763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.130159 (E_RNA) where: Base-Base interactions energy: -1198.539 where: short stacking energy: -489.856 Base-Backbone interact. energy: -0.921 local terms energy: -457.670215 where: bonds (distance) C4'-P energy: -70.910 bonds (distance) P-C4' energy: -67.150 flat angles C4'-P-C4' energy: -92.074 flat angles P-C4'-P energy: -64.117 tors. eta vs tors. theta energy: -163.419 Dist. restrs. and SS energy: 11.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -1631.079461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.079461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.200900 (E_RNA) where: Base-Base interactions energy: -1185.037 where: short stacking energy: -458.623 Base-Backbone interact. energy: 2.072 local terms energy: -461.236605 where: bonds (distance) C4'-P energy: -69.462 bonds (distance) P-C4' energy: -81.748 flat angles C4'-P-C4' energy: -100.434 flat angles P-C4'-P energy: -65.129 tors. eta vs tors. theta energy: -144.463 Dist. restrs. and SS energy: 13.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -2116.015394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.015394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.789414 (E_RNA) where: Base-Base interactions energy: -1499.591 where: short stacking energy: -610.352 Base-Backbone interact. energy: -0.549 local terms energy: -620.648905 where: bonds (distance) C4'-P energy: -106.677 bonds (distance) P-C4' energy: -108.702 flat angles C4'-P-C4' energy: -129.468 flat angles P-C4'-P energy: -87.401 tors. eta vs tors. theta energy: -188.401 Dist. restrs. and SS energy: 4.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -2099.196476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.196476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.934058 (E_RNA) where: Base-Base interactions energy: -1493.621 where: short stacking energy: -608.204 Base-Backbone interact. energy: -2.543 local terms energy: -607.770598 where: bonds (distance) C4'-P energy: -91.202 bonds (distance) P-C4' energy: -103.630 flat angles C4'-P-C4' energy: -131.436 flat angles P-C4'-P energy: -88.760 tors. eta vs tors. theta energy: -192.742 Dist. restrs. and SS energy: 4.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -2025.328721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.328721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.605780 (E_RNA) where: Base-Base interactions energy: -1436.293 where: short stacking energy: -573.325 Base-Backbone interact. energy: -0.538 local terms energy: -593.775624 where: bonds (distance) C4'-P energy: -102.552 bonds (distance) P-C4' energy: -97.464 flat angles C4'-P-C4' energy: -122.884 flat angles P-C4'-P energy: -84.396 tors. eta vs tors. theta energy: -186.480 Dist. restrs. and SS energy: 5.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -2015.069748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.069748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.604514 (E_RNA) where: Base-Base interactions energy: -1458.842 where: short stacking energy: -578.957 Base-Backbone interact. energy: -1.250 local terms energy: -559.512514 where: bonds (distance) C4'-P energy: -95.951 bonds (distance) P-C4' energy: -86.415 flat angles C4'-P-C4' energy: -115.394 flat angles P-C4'-P energy: -81.385 tors. eta vs tors. theta energy: -180.367 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: 8 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1960.731288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.731288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.261377 (E_RNA) where: Base-Base interactions energy: -1385.203 where: short stacking energy: -566.295 Base-Backbone interact. energy: -1.393 local terms energy: -579.665537 where: bonds (distance) C4'-P energy: -104.861 bonds (distance) P-C4' energy: -103.405 flat angles C4'-P-C4' energy: -115.686 flat angles P-C4'-P energy: -73.198 tors. eta vs tors. theta energy: -182.516 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -1881.683694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.683694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.096336 (E_RNA) where: Base-Base interactions energy: -1332.646 where: short stacking energy: -534.880 Base-Backbone interact. energy: -0.412 local terms energy: -554.039188 where: bonds (distance) C4'-P energy: -89.510 bonds (distance) P-C4' energy: -94.759 flat angles C4'-P-C4' energy: -117.443 flat angles P-C4'-P energy: -72.184 tors. eta vs tors. theta energy: -180.142 Dist. restrs. and SS energy: 5.413 (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: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -1849.714638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.714638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.468321 (E_RNA) where: Base-Base interactions energy: -1343.682 where: short stacking energy: -540.336 Base-Backbone interact. energy: 0.172 local terms energy: -511.958727 where: bonds (distance) C4'-P energy: -88.999 bonds (distance) P-C4' energy: -81.139 flat angles C4'-P-C4' energy: -109.349 flat angles P-C4'-P energy: -65.644 tors. eta vs tors. theta energy: -166.828 Dist. restrs. and SS energy: 5.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -1697.645357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.645357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.037965 (E_RNA) where: Base-Base interactions energy: -1206.732 where: short stacking energy: -498.719 Base-Backbone interact. energy: 0.007 local terms energy: -500.313118 where: bonds (distance) C4'-P energy: -93.640 bonds (distance) P-C4' energy: -77.481 flat angles C4'-P-C4' energy: -107.644 flat angles P-C4'-P energy: -68.899 tors. eta vs tors. theta energy: -152.649 Dist. restrs. and SS energy: 9.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -1617.414675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.414675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.881228 (E_RNA) where: Base-Base interactions energy: -1155.779 where: short stacking energy: -474.074 Base-Backbone interact. energy: -0.544 local terms energy: -474.558011 where: bonds (distance) C4'-P energy: -89.754 bonds (distance) P-C4' energy: -73.402 flat angles C4'-P-C4' energy: -105.597 flat angles P-C4'-P energy: -66.878 tors. eta vs tors. theta energy: -138.927 Dist. restrs. and SS energy: 13.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -1562.733383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1562.733383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.706483 (E_RNA) where: Base-Base interactions energy: -1143.850 where: short stacking energy: -464.965 Base-Backbone interact. energy: -0.788 local terms energy: -446.068125 where: bonds (distance) C4'-P energy: -84.847 bonds (distance) P-C4' energy: -65.195 flat angles C4'-P-C4' energy: -89.875 flat angles P-C4'-P energy: -60.352 tors. eta vs tors. theta energy: -145.799 Dist. restrs. and SS energy: 27.973 (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: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -2117.989677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.989677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.444590 (E_RNA) where: Base-Base interactions energy: -1516.860 where: short stacking energy: -606.928 Base-Backbone interact. energy: 3.589 local terms energy: -609.174036 where: bonds (distance) C4'-P energy: -111.725 bonds (distance) P-C4' energy: -103.476 flat angles C4'-P-C4' energy: -117.083 flat angles P-C4'-P energy: -84.239 tors. eta vs tors. theta energy: -192.651 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -2079.109184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.109184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.687487 (E_RNA) where: Base-Base interactions energy: -1481.880 where: short stacking energy: -617.236 Base-Backbone interact. energy: -1.091 local terms energy: -602.716414 where: bonds (distance) C4'-P energy: -99.065 bonds (distance) P-C4' energy: -95.810 flat angles C4'-P-C4' energy: -132.274 flat angles P-C4'-P energy: -82.470 tors. eta vs tors. theta energy: -193.098 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -2038.886153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.886153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.957200 (E_RNA) where: Base-Base interactions energy: -1441.349 where: short stacking energy: -596.771 Base-Backbone interact. energy: -1.841 local terms energy: -599.767162 where: bonds (distance) C4'-P energy: -89.809 bonds (distance) P-C4' energy: -107.937 flat angles C4'-P-C4' energy: -124.760 flat angles P-C4'-P energy: -80.782 tors. eta vs tors. theta energy: -196.479 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -2018.157956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.157956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.994224 (E_RNA) where: Base-Base interactions energy: -1460.562 where: short stacking energy: -578.677 Base-Backbone interact. energy: -1.588 local terms energy: -560.844280 where: bonds (distance) C4'-P energy: -85.768 bonds (distance) P-C4' energy: -96.175 flat angles C4'-P-C4' energy: -120.651 flat angles P-C4'-P energy: -75.306 tors. eta vs tors. theta energy: -182.944 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: 5, replica: 8 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1984.073051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.073051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.645535 (E_RNA) where: Base-Base interactions energy: -1394.696 where: short stacking energy: -572.387 Base-Backbone interact. energy: -2.648 local terms energy: -592.301625 where: bonds (distance) C4'-P energy: -85.103 bonds (distance) P-C4' energy: -99.406 flat angles C4'-P-C4' energy: -121.571 flat angles P-C4'-P energy: -93.799 tors. eta vs tors. theta energy: -192.422 Dist. restrs. and SS energy: 5.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1897.799804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.799804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.468825 (E_RNA) where: Base-Base interactions energy: -1335.690 where: short stacking energy: -547.713 Base-Backbone interact. energy: -0.239 local terms energy: -566.540257 where: bonds (distance) C4'-P energy: -91.977 bonds (distance) P-C4' energy: -103.874 flat angles C4'-P-C4' energy: -113.823 flat angles P-C4'-P energy: -78.422 tors. eta vs tors. theta energy: -178.445 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -1860.761633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.761633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.530318 (E_RNA) where: Base-Base interactions energy: -1331.309 where: short stacking energy: -538.770 Base-Backbone interact. energy: 4.820 local terms energy: -542.041395 where: bonds (distance) C4'-P energy: -91.825 bonds (distance) P-C4' energy: -92.535 flat angles C4'-P-C4' energy: -104.203 flat angles P-C4'-P energy: -81.915 tors. eta vs tors. theta energy: -171.564 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -1677.227050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.227050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.759617 (E_RNA) where: Base-Base interactions energy: -1193.597 where: short stacking energy: -484.980 Base-Backbone interact. energy: -1.311 local terms energy: -493.851785 where: bonds (distance) C4'-P energy: -94.275 bonds (distance) P-C4' energy: -75.862 flat angles C4'-P-C4' energy: -105.418 flat angles P-C4'-P energy: -62.264 tors. eta vs tors. theta energy: -156.032 Dist. restrs. and SS energy: 11.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -1638.342195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.342195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.013132 (E_RNA) where: Base-Base interactions energy: -1183.690 where: short stacking energy: -484.811 Base-Backbone interact. energy: 6.449 local terms energy: -473.772509 where: bonds (distance) C4'-P energy: -81.448 bonds (distance) P-C4' energy: -77.721 flat angles C4'-P-C4' energy: -90.495 flat angles P-C4'-P energy: -72.600 tors. eta vs tors. theta energy: -151.509 Dist. restrs. and SS energy: 12.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -1645.674494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.674494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.221472 (E_RNA) where: Base-Base interactions energy: -1193.113 where: short stacking energy: -475.604 Base-Backbone interact. energy: -0.163 local terms energy: -458.945966 where: bonds (distance) C4'-P energy: -70.026 bonds (distance) P-C4' energy: -72.259 flat angles C4'-P-C4' energy: -100.240 flat angles P-C4'-P energy: -69.558 tors. eta vs tors. theta energy: -146.863 Dist. restrs. and SS energy: 6.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -2118.329965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.329965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.481944 (E_RNA) where: Base-Base interactions energy: -1486.820 where: short stacking energy: -611.987 Base-Backbone interact. energy: -1.912 local terms energy: -634.750420 where: bonds (distance) C4'-P energy: -108.961 bonds (distance) P-C4' energy: -113.755 flat angles C4'-P-C4' energy: -132.138 flat angles P-C4'-P energy: -85.358 tors. eta vs tors. theta energy: -194.538 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -2071.295843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.295843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.689025 (E_RNA) where: Base-Base interactions energy: -1469.674 where: short stacking energy: -617.457 Base-Backbone interact. energy: -1.039 local terms energy: -604.976059 where: bonds (distance) C4'-P energy: -96.193 bonds (distance) P-C4' energy: -107.078 flat angles C4'-P-C4' energy: -118.379 flat angles P-C4'-P energy: -85.035 tors. eta vs tors. theta energy: -198.290 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: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -2051.897251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.897251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.173253 (E_RNA) where: Base-Base interactions energy: -1454.221 where: short stacking energy: -593.979 Base-Backbone interact. energy: 1.047 local terms energy: -602.999627 where: bonds (distance) C4'-P energy: -99.321 bonds (distance) P-C4' energy: -102.328 flat angles C4'-P-C4' energy: -123.263 flat angles P-C4'-P energy: -89.776 tors. eta vs tors. theta energy: -188.312 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: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1999.363807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.363807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.503288 (E_RNA) where: Base-Base interactions energy: -1411.252 where: short stacking energy: -576.948 Base-Backbone interact. energy: -1.101 local terms energy: -592.150200 where: bonds (distance) C4'-P energy: -112.152 bonds (distance) P-C4' energy: -99.111 flat angles C4'-P-C4' energy: -110.937 flat angles P-C4'-P energy: -83.616 tors. eta vs tors. theta energy: -186.334 Dist. restrs. and SS energy: 5.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1983.576039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.576039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.734251 (E_RNA) where: Base-Base interactions energy: -1408.148 where: short stacking energy: -577.250 Base-Backbone interact. energy: -1.084 local terms energy: -579.502034 where: bonds (distance) C4'-P energy: -106.875 bonds (distance) P-C4' energy: -92.448 flat angles C4'-P-C4' energy: -115.230 flat angles P-C4'-P energy: -79.461 tors. eta vs tors. theta energy: -185.489 Dist. restrs. and SS energy: 5.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1885.195613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.195613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.326791 (E_RNA) where: Base-Base interactions energy: -1360.753 where: short stacking energy: -574.069 Base-Backbone interact. energy: -0.432 local terms energy: -528.141850 where: bonds (distance) C4'-P energy: -81.278 bonds (distance) P-C4' energy: -83.670 flat angles C4'-P-C4' energy: -111.108 flat angles P-C4'-P energy: -78.262 tors. eta vs tors. theta energy: -173.825 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -1847.429363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.429363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.216437 (E_RNA) where: Base-Base interactions energy: -1331.311 where: short stacking energy: -533.691 Base-Backbone interact. energy: -1.730 local terms energy: -521.174623 where: bonds (distance) C4'-P energy: -87.694 bonds (distance) P-C4' energy: -84.207 flat angles C4'-P-C4' energy: -108.469 flat angles P-C4'-P energy: -75.004 tors. eta vs tors. theta energy: -165.801 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -1710.381115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.381115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.744715 (E_RNA) where: Base-Base interactions energy: -1215.955 where: short stacking energy: -483.201 Base-Backbone interact. energy: -1.793 local terms energy: -500.996782 where: bonds (distance) C4'-P energy: -76.132 bonds (distance) P-C4' energy: -92.175 flat angles C4'-P-C4' energy: -105.620 flat angles P-C4'-P energy: -69.021 tors. eta vs tors. theta energy: -158.050 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -1716.322329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.322329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.511027 (E_RNA) where: Base-Base interactions energy: -1232.497 where: short stacking energy: -492.966 Base-Backbone interact. energy: -2.560 local terms energy: -490.454492 where: bonds (distance) C4'-P energy: -70.076 bonds (distance) P-C4' energy: -89.318 flat angles C4'-P-C4' energy: -107.353 flat angles P-C4'-P energy: -71.473 tors. eta vs tors. theta energy: -152.234 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -1535.777979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1535.777979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.215321 (E_RNA) where: Base-Base interactions energy: -1090.345 where: short stacking energy: -434.782 Base-Backbone interact. energy: -1.596 local terms energy: -465.275044 where: bonds (distance) C4'-P energy: -78.118 bonds (distance) P-C4' energy: -75.743 flat angles C4'-P-C4' energy: -113.418 flat angles P-C4'-P energy: -59.293 tors. eta vs tors. theta energy: -138.703 Dist. restrs. and SS energy: 21.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -2118.572590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.572590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.892825 (E_RNA) where: Base-Base interactions energy: -1508.474 where: short stacking energy: -620.917 Base-Backbone interact. energy: -0.873 local terms energy: -616.545405 where: bonds (distance) C4'-P energy: -88.285 bonds (distance) P-C4' energy: -104.133 flat angles C4'-P-C4' energy: -134.942 flat angles P-C4'-P energy: -94.273 tors. eta vs tors. theta energy: -194.913 Dist. restrs. and SS energy: 7.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -2080.039784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.039784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.524608 (E_RNA) where: Base-Base interactions energy: -1479.235 where: short stacking energy: -608.813 Base-Backbone interact. energy: -0.383 local terms energy: -603.907478 where: bonds (distance) C4'-P energy: -103.853 bonds (distance) P-C4' energy: -102.231 flat angles C4'-P-C4' energy: -121.177 flat angles P-C4'-P energy: -90.357 tors. eta vs tors. theta energy: -186.288 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: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -2043.963107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.963107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.741681 (E_RNA) where: Base-Base interactions energy: -1461.940 where: short stacking energy: -594.808 Base-Backbone interact. energy: 1.035 local terms energy: -586.836146 where: bonds (distance) C4'-P energy: -103.257 bonds (distance) P-C4' energy: -90.452 flat angles C4'-P-C4' energy: -117.507 flat angles P-C4'-P energy: -87.281 tors. eta vs tors. theta energy: -188.339 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -2014.362025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.362025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.729569 (E_RNA) where: Base-Base interactions energy: -1449.087 where: short stacking energy: -586.224 Base-Backbone interact. energy: -0.217 local terms energy: -569.425658 where: bonds (distance) C4'-P energy: -92.299 bonds (distance) P-C4' energy: -81.042 flat angles C4'-P-C4' energy: -119.836 flat angles P-C4'-P energy: -89.818 tors. eta vs tors. theta energy: -186.430 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -1938.744257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.785777 (E_RNA) where: Base-Base interactions energy: -1401.364 where: short stacking energy: -579.213 Base-Backbone interact. energy: 2.553 local terms energy: -543.974961 where: bonds (distance) C4'-P energy: -88.742 bonds (distance) P-C4' energy: -81.675 flat angles C4'-P-C4' energy: -116.233 flat angles P-C4'-P energy: -72.945 tors. eta vs tors. theta energy: -184.380 Dist. restrs. and SS energy: 4.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1874.038149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.038149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.291135 (E_RNA) where: Base-Base interactions energy: -1333.154 where: short stacking energy: -576.847 Base-Backbone interact. energy: -0.541 local terms energy: -547.596182 where: bonds (distance) C4'-P energy: -110.812 bonds (distance) P-C4' energy: -85.571 flat angles C4'-P-C4' energy: -98.161 flat angles P-C4'-P energy: -79.839 tors. eta vs tors. theta energy: -173.213 Dist. restrs. and SS energy: 7.253 (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: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -1827.379283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.379283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.698008 (E_RNA) where: Base-Base interactions energy: -1313.093 where: short stacking energy: -526.801 Base-Backbone interact. energy: -1.800 local terms energy: -517.804803 where: bonds (distance) C4'-P energy: -102.034 bonds (distance) P-C4' energy: -90.284 flat angles C4'-P-C4' energy: -105.895 flat angles P-C4'-P energy: -52.475 tors. eta vs tors. theta energy: -167.117 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -1757.563669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.563669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.912546 (E_RNA) where: Base-Base interactions energy: -1276.103 where: short stacking energy: -512.998 Base-Backbone interact. energy: -1.137 local terms energy: -486.672460 where: bonds (distance) C4'-P energy: -84.038 bonds (distance) P-C4' energy: -75.315 flat angles C4'-P-C4' energy: -97.429 flat angles P-C4'-P energy: -77.121 tors. eta vs tors. theta energy: -152.770 Dist. restrs. and SS energy: 6.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -1690.315736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.315736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.609982 (E_RNA) where: Base-Base interactions energy: -1196.295 where: short stacking energy: -473.009 Base-Backbone interact. energy: -2.044 local terms energy: -504.270873 where: bonds (distance) C4'-P energy: -85.738 bonds (distance) P-C4' energy: -88.292 flat angles C4'-P-C4' energy: -110.522 flat angles P-C4'-P energy: -62.907 tors. eta vs tors. theta energy: -156.813 Dist. restrs. and SS energy: 12.294 (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: 185 Temperature: 1.350000 Total energy: -1561.661334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1561.661334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.243643 (E_RNA) where: Base-Base interactions energy: -1134.230 where: short stacking energy: -455.921 Base-Backbone interact. energy: -1.443 local terms energy: -444.570083 where: bonds (distance) C4'-P energy: -79.785 bonds (distance) P-C4' energy: -83.084 flat angles C4'-P-C4' energy: -81.172 flat angles P-C4'-P energy: -59.420 tors. eta vs tors. theta energy: -141.108 Dist. restrs. and SS energy: 18.582 (S_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: 186 Temperature: 0.900000 Total energy: -2117.795047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.795047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.811201 (E_RNA) where: Base-Base interactions energy: -1533.345 where: short stacking energy: -633.216 Base-Backbone interact. energy: -1.414 local terms energy: -586.052635 where: bonds (distance) C4'-P energy: -93.369 bonds (distance) P-C4' energy: -95.128 flat angles C4'-P-C4' energy: -121.218 flat angles P-C4'-P energy: -88.176 tors. eta vs tors. theta energy: -188.163 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -2077.031171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.031171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.859874 (E_RNA) where: Base-Base interactions energy: -1489.013 where: short stacking energy: -626.376 Base-Backbone interact. energy: 0.963 local terms energy: -600.809515 where: bonds (distance) C4'-P energy: -98.571 bonds (distance) P-C4' energy: -103.995 flat angles C4'-P-C4' energy: -122.128 flat angles P-C4'-P energy: -86.816 tors. eta vs tors. theta energy: -189.299 Dist. restrs. and SS energy: 11.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -2042.568765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.568765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.578972 (E_RNA) where: Base-Base interactions energy: -1451.496 where: short stacking energy: -585.223 Base-Backbone interact. energy: 1.445 local terms energy: -596.527097 where: bonds (distance) C4'-P energy: -91.602 bonds (distance) P-C4' energy: -107.329 flat angles C4'-P-C4' energy: -118.945 flat angles P-C4'-P energy: -91.367 tors. eta vs tors. theta energy: -187.284 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -2002.202628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.202628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.344374 (E_RNA) where: Base-Base interactions energy: -1438.874 where: short stacking energy: -585.205 Base-Backbone interact. energy: -4.235 local terms energy: -564.234662 where: bonds (distance) C4'-P energy: -72.961 bonds (distance) P-C4' energy: -103.674 flat angles C4'-P-C4' energy: -120.998 flat angles P-C4'-P energy: -83.599 tors. eta vs tors. theta energy: -183.003 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -1932.598312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.598312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.871415 (E_RNA) where: Base-Base interactions energy: -1386.979 where: short stacking energy: -553.958 Base-Backbone interact. energy: 0.573 local terms energy: -550.465894 where: bonds (distance) C4'-P energy: -98.844 bonds (distance) P-C4' energy: -98.615 flat angles C4'-P-C4' energy: -96.867 flat angles P-C4'-P energy: -73.578 tors. eta vs tors. theta energy: -182.561 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -1846.044524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.044524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.823102 (E_RNA) where: Base-Base interactions energy: -1317.759 where: short stacking energy: -528.472 Base-Backbone interact. energy: 2.629 local terms energy: -537.692775 where: bonds (distance) C4'-P energy: -95.507 bonds (distance) P-C4' energy: -89.028 flat angles C4'-P-C4' energy: -109.888 flat angles P-C4'-P energy: -71.325 tors. eta vs tors. theta energy: -171.945 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -1792.708852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.708852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.924850 (E_RNA) where: Base-Base interactions energy: -1266.152 where: short stacking energy: -510.330 Base-Backbone interact. energy: -1.024 local terms energy: -531.748693 where: bonds (distance) C4'-P energy: -98.630 bonds (distance) P-C4' energy: -91.357 flat angles C4'-P-C4' energy: -108.094 flat angles P-C4'-P energy: -73.737 tors. eta vs tors. theta energy: -159.931 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -1759.856757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.856757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.469447 (E_RNA) where: Base-Base interactions energy: -1265.835 where: short stacking energy: -514.670 Base-Backbone interact. energy: -1.164 local terms energy: -501.469660 where: bonds (distance) C4'-P energy: -85.016 bonds (distance) P-C4' energy: -84.796 flat angles C4'-P-C4' energy: -107.447 flat angles P-C4'-P energy: -57.944 tors. eta vs tors. theta energy: -166.267 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -1658.201642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.201642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.686269 (E_RNA) where: Base-Base interactions energy: -1233.770 where: short stacking energy: -502.645 Base-Backbone interact. energy: 1.099 local terms energy: -435.015267 where: bonds (distance) C4'-P energy: -78.430 bonds (distance) P-C4' energy: -69.485 flat angles C4'-P-C4' energy: -108.315 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -145.227 Dist. restrs. and SS energy: 9.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -1560.648724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.648724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1580.778312 (E_RNA) where: Base-Base interactions energy: -1141.631 where: short stacking energy: -455.034 Base-Backbone interact. energy: 0.639 local terms energy: -439.785891 where: bonds (distance) C4'-P energy: -65.357 bonds (distance) P-C4' energy: -74.782 flat angles C4'-P-C4' energy: -103.281 flat angles P-C4'-P energy: -63.821 tors. eta vs tors. theta energy: -132.545 Dist. restrs. and SS energy: 20.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -2145.095350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2145.095350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.450543 (E_RNA) where: Base-Base interactions energy: -1538.426 where: short stacking energy: -626.003 Base-Backbone interact. energy: -1.889 local terms energy: -610.134853 where: bonds (distance) C4'-P energy: -98.998 bonds (distance) P-C4' energy: -95.487 flat angles C4'-P-C4' energy: -125.145 flat angles P-C4'-P energy: -97.900 tors. eta vs tors. theta energy: -192.605 Dist. restrs. and SS energy: 5.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -2049.658904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.658904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.750125 (E_RNA) where: Base-Base interactions energy: -1457.260 where: short stacking energy: -585.087 Base-Backbone interact. energy: -0.541 local terms energy: -595.949168 where: bonds (distance) C4'-P energy: -107.954 bonds (distance) P-C4' energy: -95.017 flat angles C4'-P-C4' energy: -118.760 flat angles P-C4'-P energy: -90.137 tors. eta vs tors. theta energy: -184.081 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: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -2052.571735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.571735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.031890 (E_RNA) where: Base-Base interactions energy: -1455.828 where: short stacking energy: -615.351 Base-Backbone interact. energy: 0.188 local terms energy: -604.391392 where: bonds (distance) C4'-P energy: -95.751 bonds (distance) P-C4' energy: -101.672 flat angles C4'-P-C4' energy: -126.368 flat angles P-C4'-P energy: -86.985 tors. eta vs tors. theta energy: -193.616 Dist. restrs. and SS energy: 7.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1975.362197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.362197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.835772 (E_RNA) where: Base-Base interactions energy: -1427.553 where: short stacking energy: -578.018 Base-Backbone interact. energy: -1.628 local terms energy: -551.654547 where: bonds (distance) C4'-P energy: -83.746 bonds (distance) P-C4' energy: -90.389 flat angles C4'-P-C4' energy: -120.353 flat angles P-C4'-P energy: -78.190 tors. eta vs tors. theta energy: -178.977 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1999.236398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.236398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.732863 (E_RNA) where: Base-Base interactions energy: -1428.367 where: short stacking energy: -583.700 Base-Backbone interact. energy: -0.980 local terms energy: -575.386217 where: bonds (distance) C4'-P energy: -103.677 bonds (distance) P-C4' energy: -97.799 flat angles C4'-P-C4' energy: -113.648 flat angles P-C4'-P energy: -74.691 tors. eta vs tors. theta energy: -185.572 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1856.429526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.429526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.382589 (E_RNA) where: Base-Base interactions energy: -1326.574 where: short stacking energy: -530.262 Base-Backbone interact. energy: 0.853 local terms energy: -536.661702 where: bonds (distance) C4'-P energy: -92.595 bonds (distance) P-C4' energy: -97.060 flat angles C4'-P-C4' energy: -102.921 flat angles P-C4'-P energy: -78.396 tors. eta vs tors. theta energy: -165.691 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: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -1805.448319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.448319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.882230 (E_RNA) where: Base-Base interactions energy: -1265.283 where: short stacking energy: -531.803 Base-Backbone interact. energy: -0.366 local terms energy: -545.233268 where: bonds (distance) C4'-P energy: -108.711 bonds (distance) P-C4' energy: -99.580 flat angles C4'-P-C4' energy: -98.356 flat angles P-C4'-P energy: -73.102 tors. eta vs tors. theta energy: -165.484 Dist. restrs. and SS energy: 5.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -1710.558725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.558725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.977663 (E_RNA) where: Base-Base interactions energy: -1241.262 where: short stacking energy: -498.682 Base-Backbone interact. energy: 0.537 local terms energy: -484.252181 where: bonds (distance) C4'-P energy: -85.747 bonds (distance) P-C4' energy: -77.242 flat angles C4'-P-C4' energy: -107.541 flat angles P-C4'-P energy: -65.068 tors. eta vs tors. theta energy: -148.654 Dist. restrs. and SS energy: 14.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -1662.191221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.191221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.125442 (E_RNA) where: Base-Base interactions energy: -1212.714 where: short stacking energy: -492.802 Base-Backbone interact. energy: 2.298 local terms energy: -468.709976 where: bonds (distance) C4'-P energy: -68.383 bonds (distance) P-C4' energy: -78.210 flat angles C4'-P-C4' energy: -98.176 flat angles P-C4'-P energy: -71.364 tors. eta vs tors. theta energy: -152.576 Dist. restrs. and SS energy: 16.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -1557.647765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.647765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.476119 (E_RNA) where: Base-Base interactions energy: -1101.449 where: short stacking energy: -446.918 Base-Backbone interact. energy: -0.531 local terms energy: -477.495991 where: bonds (distance) C4'-P energy: -84.523 bonds (distance) P-C4' energy: -81.175 flat angles C4'-P-C4' energy: -86.678 flat angles P-C4'-P energy: -78.248 tors. eta vs tors. theta energy: -146.872 Dist. restrs. and SS energy: 21.828 (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: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -2114.650039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.650039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.070965 (E_RNA) where: Base-Base interactions energy: -1513.932 where: short stacking energy: -616.745 Base-Backbone interact. energy: -1.903 local terms energy: -603.235881 where: bonds (distance) C4'-P energy: -95.923 bonds (distance) P-C4' energy: -101.335 flat angles C4'-P-C4' energy: -126.786 flat angles P-C4'-P energy: -89.257 tors. eta vs tors. theta energy: -189.936 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -2077.542098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.542098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.490575 (E_RNA) where: Base-Base interactions energy: -1472.729 where: short stacking energy: -584.169 Base-Backbone interact. energy: 1.265 local terms energy: -615.026617 where: bonds (distance) C4'-P energy: -114.032 bonds (distance) P-C4' energy: -97.489 flat angles C4'-P-C4' energy: -124.224 flat angles P-C4'-P energy: -91.602 tors. eta vs tors. theta energy: -187.680 Dist. restrs. and SS energy: 8.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -2035.625493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.625493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.559025 (E_RNA) where: Base-Base interactions energy: -1465.575 where: short stacking energy: -597.199 Base-Backbone interact. energy: -0.281 local terms energy: -576.703407 where: bonds (distance) C4'-P energy: -96.269 bonds (distance) P-C4' energy: -88.481 flat angles C4'-P-C4' energy: -116.259 flat angles P-C4'-P energy: -89.519 tors. eta vs tors. theta energy: -186.174 Dist. restrs. and SS energy: 6.934 (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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1973.307109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.307109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.815335 (E_RNA) where: Base-Base interactions energy: -1423.284 where: short stacking energy: -570.437 Base-Backbone interact. energy: -1.180 local terms energy: -553.350466 where: bonds (distance) C4'-P energy: -88.345 bonds (distance) P-C4' energy: -91.276 flat angles C4'-P-C4' energy: -115.359 flat angles P-C4'-P energy: -84.755 tors. eta vs tors. theta energy: -173.617 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -1945.630258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.630258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.824196 (E_RNA) where: Base-Base interactions energy: -1392.618 where: short stacking energy: -579.379 Base-Backbone interact. energy: -1.629 local terms energy: -555.576632 where: bonds (distance) C4'-P energy: -85.733 bonds (distance) P-C4' energy: -104.672 flat angles C4'-P-C4' energy: -109.581 flat angles P-C4'-P energy: -78.601 tors. eta vs tors. theta energy: -176.989 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1853.490560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.490560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.678671 (E_RNA) where: Base-Base interactions energy: -1337.571 where: short stacking energy: -545.743 Base-Backbone interact. energy: 0.125 local terms energy: -523.232737 where: bonds (distance) C4'-P energy: -89.237 bonds (distance) P-C4' energy: -87.938 flat angles C4'-P-C4' energy: -97.931 flat angles P-C4'-P energy: -78.833 tors. eta vs tors. theta energy: -169.295 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -1804.084778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.084778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.663887 (E_RNA) where: Base-Base interactions energy: -1274.905 where: short stacking energy: -502.813 Base-Backbone interact. energy: -0.603 local terms energy: -535.156234 where: bonds (distance) C4'-P energy: -90.356 bonds (distance) P-C4' energy: -76.867 flat angles C4'-P-C4' energy: -112.457 flat angles P-C4'-P energy: -87.392 tors. eta vs tors. theta energy: -168.084 Dist. restrs. and SS energy: 6.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -1689.576091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.576091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.631967 (E_RNA) where: Base-Base interactions energy: -1209.521 where: short stacking energy: -468.332 Base-Backbone interact. energy: -0.405 local terms energy: -485.705713 where: bonds (distance) C4'-P energy: -78.237 bonds (distance) P-C4' energy: -78.191 flat angles C4'-P-C4' energy: -112.697 flat angles P-C4'-P energy: -65.394 tors. eta vs tors. theta energy: -151.187 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -1694.043489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.043489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.722737 (E_RNA) where: Base-Base interactions energy: -1222.703 where: short stacking energy: -494.207 Base-Backbone interact. energy: -1.747 local terms energy: -479.273440 where: bonds (distance) C4'-P energy: -81.494 bonds (distance) P-C4' energy: -92.925 flat angles C4'-P-C4' energy: -100.515 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -152.931 Dist. restrs. and SS energy: 9.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -1581.753379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.753379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.216547 (E_RNA) where: Base-Base interactions energy: -1129.479 where: short stacking energy: -441.588 Base-Backbone interact. energy: 2.072 local terms energy: -472.808970 where: bonds (distance) C4'-P energy: -79.171 bonds (distance) P-C4' energy: -105.421 flat angles C4'-P-C4' energy: -94.880 flat angles P-C4'-P energy: -57.648 tors. eta vs tors. theta energy: -135.689 Dist. restrs. and SS energy: 18.463 (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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -2135.043330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2135.043330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2139.913760 (E_RNA) where: Base-Base interactions energy: -1520.205 where: short stacking energy: -624.629 Base-Backbone interact. energy: -1.107 local terms energy: -618.601616 where: bonds (distance) C4'-P energy: -112.909 bonds (distance) P-C4' energy: -101.526 flat angles C4'-P-C4' energy: -129.128 flat angles P-C4'-P energy: -88.676 tors. eta vs tors. theta energy: -186.363 Dist. restrs. and SS energy: 4.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -2057.522847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.522847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.805963 (E_RNA) where: Base-Base interactions energy: -1469.432 where: short stacking energy: -602.232 Base-Backbone interact. energy: -2.278 local terms energy: -591.096818 where: bonds (distance) C4'-P energy: -92.925 bonds (distance) P-C4' energy: -95.643 flat angles C4'-P-C4' energy: -127.064 flat angles P-C4'-P energy: -87.105 tors. eta vs tors. theta energy: -188.359 Dist. restrs. and SS energy: 5.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -2053.652072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.652072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.129279 (E_RNA) where: Base-Base interactions energy: -1467.583 where: short stacking energy: -580.135 Base-Backbone interact. energy: 0.750 local terms energy: -593.296286 where: bonds (distance) C4'-P energy: -98.334 bonds (distance) P-C4' energy: -100.186 flat angles C4'-P-C4' energy: -122.833 flat angles P-C4'-P energy: -79.044 tors. eta vs tors. theta energy: -192.900 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: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1967.870927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.870927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.045248 (E_RNA) where: Base-Base interactions energy: -1408.856 where: short stacking energy: -576.392 Base-Backbone interact. energy: -0.428 local terms energy: -563.761488 where: bonds (distance) C4'-P energy: -86.634 bonds (distance) P-C4' energy: -82.440 flat angles C4'-P-C4' energy: -127.087 flat angles P-C4'-P energy: -81.871 tors. eta vs tors. theta energy: -185.730 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1966.240055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.240055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.604001 (E_RNA) where: Base-Base interactions energy: -1410.875 where: short stacking energy: -562.585 Base-Backbone interact. energy: 1.075 local terms energy: -563.803455 where: bonds (distance) C4'-P energy: -86.580 bonds (distance) P-C4' energy: -97.038 flat angles C4'-P-C4' energy: -123.457 flat angles P-C4'-P energy: -70.850 tors. eta vs tors. theta energy: -185.879 Dist. restrs. and SS energy: 7.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -1876.036242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.036242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.026612 (E_RNA) where: Base-Base interactions energy: -1353.674 where: short stacking energy: -551.413 Base-Backbone interact. energy: -0.488 local terms energy: -525.864840 where: bonds (distance) C4'-P energy: -77.854 bonds (distance) P-C4' energy: -82.241 flat angles C4'-P-C4' energy: -108.350 flat angles P-C4'-P energy: -81.735 tors. eta vs tors. theta energy: -175.684 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -1784.583022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.583022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.771065 (E_RNA) where: Base-Base interactions energy: -1265.648 where: short stacking energy: -502.719 Base-Backbone interact. energy: -1.064 local terms energy: -525.058704 where: bonds (distance) C4'-P energy: -88.721 bonds (distance) P-C4' energy: -85.026 flat angles C4'-P-C4' energy: -112.329 flat angles P-C4'-P energy: -79.529 tors. eta vs tors. theta energy: -159.454 Dist. restrs. and SS energy: 7.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -1721.494448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.494448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.372575 (E_RNA) where: Base-Base interactions energy: -1245.703 where: short stacking energy: -499.501 Base-Backbone interact. energy: -1.560 local terms energy: -484.109678 where: bonds (distance) C4'-P energy: -88.824 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -99.781 flat angles P-C4'-P energy: -67.584 tors. eta vs tors. theta energy: -155.020 Dist. restrs. and SS energy: 9.878 (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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -1643.886112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.886112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.851036 (E_RNA) where: Base-Base interactions energy: -1169.834 where: short stacking energy: -483.492 Base-Backbone interact. energy: 2.750 local terms energy: -489.766244 where: bonds (distance) C4'-P energy: -74.794 bonds (distance) P-C4' energy: -95.556 flat angles C4'-P-C4' energy: -103.134 flat angles P-C4'-P energy: -70.779 tors. eta vs tors. theta energy: -145.503 Dist. restrs. and SS energy: 12.965 (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: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -1542.823985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1542.823985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1556.586069 (E_RNA) where: Base-Base interactions energy: -1110.436 where: short stacking energy: -433.211 Base-Backbone interact. energy: -1.256 local terms energy: -444.894236 where: bonds (distance) C4'-P energy: -84.902 bonds (distance) P-C4' energy: -71.008 flat angles C4'-P-C4' energy: -95.036 flat angles P-C4'-P energy: -59.093 tors. eta vs tors. theta energy: -134.855 Dist. restrs. and SS energy: 13.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -2111.718465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.718465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.385671 (E_RNA) where: Base-Base interactions energy: -1501.697 where: short stacking energy: -613.949 Base-Backbone interact. energy: -0.208 local terms energy: -613.480358 where: bonds (distance) C4'-P energy: -100.002 bonds (distance) P-C4' energy: -103.147 flat angles C4'-P-C4' energy: -138.236 flat angles P-C4'-P energy: -86.659 tors. eta vs tors. theta energy: -185.437 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: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -2069.280525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.280525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.590811 (E_RNA) where: Base-Base interactions energy: -1472.481 where: short stacking energy: -595.975 Base-Backbone interact. energy: -1.435 local terms energy: -599.674905 where: bonds (distance) C4'-P energy: -101.458 bonds (distance) P-C4' energy: -94.828 flat angles C4'-P-C4' energy: -124.457 flat angles P-C4'-P energy: -89.095 tors. eta vs tors. theta energy: -189.836 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -2030.996406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.996406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.859992 (E_RNA) where: Base-Base interactions energy: -1469.933 where: short stacking energy: -592.471 Base-Backbone interact. energy: -0.793 local terms energy: -567.134179 where: bonds (distance) C4'-P energy: -94.427 bonds (distance) P-C4' energy: -87.047 flat angles C4'-P-C4' energy: -120.021 flat angles P-C4'-P energy: -77.347 tors. eta vs tors. theta energy: -188.291 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: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1985.551487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.551487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.902247 (E_RNA) where: Base-Base interactions energy: -1417.793 where: short stacking energy: -579.255 Base-Backbone interact. energy: -0.426 local terms energy: -571.683895 where: bonds (distance) C4'-P energy: -96.194 bonds (distance) P-C4' energy: -92.581 flat angles C4'-P-C4' energy: -117.088 flat angles P-C4'-P energy: -76.430 tors. eta vs tors. theta energy: -189.391 Dist. restrs. and SS energy: 4.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1940.565906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.565906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.135224 (E_RNA) where: Base-Base interactions energy: -1390.381 where: short stacking energy: -559.928 Base-Backbone interact. energy: 3.116 local terms energy: -558.869988 where: bonds (distance) C4'-P energy: -88.051 bonds (distance) P-C4' energy: -93.672 flat angles C4'-P-C4' energy: -119.108 flat angles P-C4'-P energy: -76.740 tors. eta vs tors. theta energy: -181.299 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -1872.575905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.575905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.471817 (E_RNA) where: Base-Base interactions energy: -1359.458 where: short stacking energy: -543.280 Base-Backbone interact. energy: -0.701 local terms energy: -517.313484 where: bonds (distance) C4'-P energy: -79.669 bonds (distance) P-C4' energy: -93.787 flat angles C4'-P-C4' energy: -96.086 flat angles P-C4'-P energy: -68.962 tors. eta vs tors. theta energy: -178.810 Dist. restrs. and SS energy: 4.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1814.072175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.072175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.797964 (E_RNA) where: Base-Base interactions energy: -1314.523 where: short stacking energy: -535.794 Base-Backbone interact. energy: -0.757 local terms energy: -505.517575 where: bonds (distance) C4'-P energy: -85.328 bonds (distance) P-C4' energy: -75.191 flat angles C4'-P-C4' energy: -105.796 flat angles P-C4'-P energy: -70.801 tors. eta vs tors. theta energy: -168.402 Dist. restrs. and SS energy: 6.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -1704.755526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.755526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.763499 (E_RNA) where: Base-Base interactions energy: -1225.690 where: short stacking energy: -494.945 Base-Backbone interact. energy: -0.165 local terms energy: -487.908235 where: bonds (distance) C4'-P energy: -88.972 bonds (distance) P-C4' energy: -77.319 flat angles C4'-P-C4' energy: -102.939 flat angles P-C4'-P energy: -71.960 tors. eta vs tors. theta energy: -146.718 Dist. restrs. and SS energy: 9.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -1680.999150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.999150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.607813 (E_RNA) where: Base-Base interactions energy: -1224.850 where: short stacking energy: -477.779 Base-Backbone interact. energy: 3.743 local terms energy: -465.501123 where: bonds (distance) C4'-P energy: -71.001 bonds (distance) P-C4' energy: -86.451 flat angles C4'-P-C4' energy: -102.380 flat angles P-C4'-P energy: -58.895 tors. eta vs tors. theta energy: -146.774 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -1526.896503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1526.896503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.527398 (E_RNA) where: Base-Base interactions energy: -1091.602 where: short stacking energy: -422.155 Base-Backbone interact. energy: -1.738 local terms energy: -459.187314 where: bonds (distance) C4'-P energy: -84.100 bonds (distance) P-C4' energy: -89.959 flat angles C4'-P-C4' energy: -97.116 flat angles P-C4'-P energy: -58.490 tors. eta vs tors. theta energy: -129.523 Dist. restrs. and SS energy: 25.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -2097.754022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.754022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.892436 (E_RNA) where: Base-Base interactions energy: -1497.475 where: short stacking energy: -614.320 Base-Backbone interact. energy: -1.042 local terms energy: -604.375966 where: bonds (distance) C4'-P energy: -95.728 bonds (distance) P-C4' energy: -99.001 flat angles C4'-P-C4' energy: -120.655 flat angles P-C4'-P energy: -93.196 tors. eta vs tors. theta energy: -195.797 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -2051.847733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.847733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.343091 (E_RNA) where: Base-Base interactions energy: -1479.284 where: short stacking energy: -603.252 Base-Backbone interact. energy: -0.900 local terms energy: -577.159140 where: bonds (distance) C4'-P energy: -94.990 bonds (distance) P-C4' energy: -105.698 flat angles C4'-P-C4' energy: -114.556 flat angles P-C4'-P energy: -82.979 tors. eta vs tors. theta energy: -178.937 Dist. restrs. and SS energy: 5.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -2056.324393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.324393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.931260 (E_RNA) where: Base-Base interactions energy: -1472.190 where: short stacking energy: -594.441 Base-Backbone interact. energy: 0.006 local terms energy: -588.746936 where: bonds (distance) C4'-P energy: -104.076 bonds (distance) P-C4' energy: -92.246 flat angles C4'-P-C4' energy: -120.623 flat angles P-C4'-P energy: -84.207 tors. eta vs tors. theta energy: -187.595 Dist. restrs. and SS energy: 4.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1955.783902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.783902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.370749 (E_RNA) where: Base-Base interactions energy: -1428.971 where: short stacking energy: -596.081 Base-Backbone interact. energy: 4.379 local terms energy: -536.778761 where: bonds (distance) C4'-P energy: -83.553 bonds (distance) P-C4' energy: -71.630 flat angles C4'-P-C4' energy: -118.924 flat angles P-C4'-P energy: -77.176 tors. eta vs tors. theta energy: -185.495 Dist. restrs. and SS energy: 5.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1972.612663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.612663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.129523 (E_RNA) where: Base-Base interactions energy: -1429.271 where: short stacking energy: -589.164 Base-Backbone interact. energy: -1.083 local terms energy: -548.775741 where: bonds (distance) C4'-P energy: -84.269 bonds (distance) P-C4' energy: -87.432 flat angles C4'-P-C4' energy: -109.284 flat angles P-C4'-P energy: -78.197 tors. eta vs tors. theta energy: -189.593 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: 6, replica: 1 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1846.120867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.120867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.463637 (E_RNA) where: Base-Base interactions energy: -1340.701 where: short stacking energy: -559.683 Base-Backbone interact. energy: 0.383 local terms energy: -512.145578 where: bonds (distance) C4'-P energy: -81.474 bonds (distance) P-C4' energy: -83.854 flat angles C4'-P-C4' energy: -104.999 flat angles P-C4'-P energy: -68.990 tors. eta vs tors. theta energy: -172.829 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -1853.716209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.716209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.151802 (E_RNA) where: Base-Base interactions energy: -1334.721 where: short stacking energy: -539.046 Base-Backbone interact. energy: -0.898 local terms energy: -523.532112 where: bonds (distance) C4'-P energy: -78.563 bonds (distance) P-C4' energy: -87.237 flat angles C4'-P-C4' energy: -110.246 flat angles P-C4'-P energy: -77.101 tors. eta vs tors. theta energy: -170.385 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -1722.483620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.483620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.417129 (E_RNA) where: Base-Base interactions energy: -1219.712 where: short stacking energy: -484.727 Base-Backbone interact. energy: 3.614 local terms energy: -512.318651 where: bonds (distance) C4'-P energy: -94.792 bonds (distance) P-C4' energy: -87.447 flat angles C4'-P-C4' energy: -102.754 flat angles P-C4'-P energy: -79.941 tors. eta vs tors. theta energy: -147.384 Dist. restrs. and SS energy: 5.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -1713.805086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.805086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.151718 (E_RNA) where: Base-Base interactions energy: -1237.504 where: short stacking energy: -494.001 Base-Backbone interact. energy: -0.777 local terms energy: -482.871109 where: bonds (distance) C4'-P energy: -91.369 bonds (distance) P-C4' energy: -77.515 flat angles C4'-P-C4' energy: -107.783 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -156.694 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -1579.740748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.740748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.017993 (E_RNA) where: Base-Base interactions energy: -1124.911 where: short stacking energy: -465.750 Base-Backbone interact. energy: 3.483 local terms energy: -475.590241 where: bonds (distance) C4'-P energy: -89.262 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -97.047 flat angles P-C4'-P energy: -65.728 tors. eta vs tors. theta energy: -144.922 Dist. restrs. and SS energy: 17.277 (S_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: 192 Temperature: 0.900000 Total energy: -2108.952875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.952875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.859938 (E_RNA) where: Base-Base interactions energy: -1513.840 where: short stacking energy: -613.819 Base-Backbone interact. energy: -0.836 local terms energy: -599.183393 where: bonds (distance) C4'-P energy: -95.916 bonds (distance) P-C4' energy: -101.375 flat angles C4'-P-C4' energy: -128.448 flat angles P-C4'-P energy: -85.783 tors. eta vs tors. theta energy: -187.662 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -2057.401702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.401702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.861741 (E_RNA) where: Base-Base interactions energy: -1462.112 where: short stacking energy: -588.886 Base-Backbone interact. energy: -0.645 local terms energy: -600.104662 where: bonds (distance) C4'-P energy: -95.469 bonds (distance) P-C4' energy: -102.218 flat angles C4'-P-C4' energy: -128.889 flat angles P-C4'-P energy: -89.714 tors. eta vs tors. theta energy: -183.814 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: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -2051.869170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.869170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.205075 (E_RNA) where: Base-Base interactions energy: -1458.679 where: short stacking energy: -584.551 Base-Backbone interact. energy: 0.161 local terms energy: -598.686188 where: bonds (distance) C4'-P energy: -100.724 bonds (distance) P-C4' energy: -104.953 flat angles C4'-P-C4' energy: -124.917 flat angles P-C4'-P energy: -77.250 tors. eta vs tors. theta energy: -190.843 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: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1991.097227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.097227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.627249 (E_RNA) where: Base-Base interactions energy: -1407.745 where: short stacking energy: -566.301 Base-Backbone interact. energy: 0.686 local terms energy: -589.568483 where: bonds (distance) C4'-P energy: -99.216 bonds (distance) P-C4' energy: -106.449 flat angles C4'-P-C4' energy: -122.304 flat angles P-C4'-P energy: -78.198 tors. eta vs tors. theta energy: -183.401 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1950.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.952714 (E_RNA) where: Base-Base interactions energy: -1397.775 where: short stacking energy: -565.372 Base-Backbone interact. energy: 0.753 local terms energy: -559.930134 where: bonds (distance) C4'-P energy: -97.390 bonds (distance) P-C4' energy: -86.631 flat angles C4'-P-C4' energy: -115.717 flat angles P-C4'-P energy: -79.095 tors. eta vs tors. theta energy: -181.098 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1841.446177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.446177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.446148 (E_RNA) where: Base-Base interactions energy: -1317.807 where: short stacking energy: -533.391 Base-Backbone interact. energy: -0.184 local terms energy: -528.454931 where: bonds (distance) C4'-P energy: -82.743 bonds (distance) P-C4' energy: -105.388 flat angles C4'-P-C4' energy: -97.159 flat angles P-C4'-P energy: -72.137 tors. eta vs tors. theta energy: -171.028 Dist. restrs. and SS energy: 5.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -1821.925321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.925321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.573218 (E_RNA) where: Base-Base interactions energy: -1310.815 where: short stacking energy: -536.871 Base-Backbone interact. energy: 0.046 local terms energy: -517.804744 where: bonds (distance) C4'-P energy: -84.303 bonds (distance) P-C4' energy: -83.178 flat angles C4'-P-C4' energy: -102.348 flat angles P-C4'-P energy: -80.203 tors. eta vs tors. theta energy: -167.772 Dist. restrs. and SS energy: 6.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -1720.753058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.753058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.325636 (E_RNA) where: Base-Base interactions energy: -1245.306 where: short stacking energy: -506.690 Base-Backbone interact. energy: 2.098 local terms energy: -485.118026 where: bonds (distance) C4'-P energy: -92.373 bonds (distance) P-C4' energy: -88.500 flat angles C4'-P-C4' energy: -102.218 flat angles P-C4'-P energy: -54.721 tors. eta vs tors. theta energy: -147.306 Dist. restrs. and SS energy: 7.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -1684.970607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.970607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.642018 (E_RNA) where: Base-Base interactions energy: -1225.437 where: short stacking energy: -471.925 Base-Backbone interact. energy: 1.081 local terms energy: -469.286148 where: bonds (distance) C4'-P energy: -80.388 bonds (distance) P-C4' energy: -62.245 flat angles C4'-P-C4' energy: -104.271 flat angles P-C4'-P energy: -73.356 tors. eta vs tors. theta energy: -149.026 Dist. restrs. and SS energy: 8.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -1604.718493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.718493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.072123 (E_RNA) where: Base-Base interactions energy: -1172.632 where: short stacking energy: -473.079 Base-Backbone interact. energy: 1.310 local terms energy: -450.749626 where: bonds (distance) C4'-P energy: -62.522 bonds (distance) P-C4' energy: -82.130 flat angles C4'-P-C4' energy: -98.016 flat angles P-C4'-P energy: -58.438 tors. eta vs tors. theta energy: -149.643 Dist. restrs. and SS energy: 17.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -2114.018670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.018670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.012143 (E_RNA) where: Base-Base interactions energy: -1517.149 where: short stacking energy: -622.632 Base-Backbone interact. energy: -0.317 local terms energy: -600.546042 where: bonds (distance) C4'-P energy: -91.818 bonds (distance) P-C4' energy: -105.385 flat angles C4'-P-C4' energy: -126.876 flat angles P-C4'-P energy: -88.507 tors. eta vs tors. theta energy: -187.959 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -2049.968422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.968422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.443514 (E_RNA) where: Base-Base interactions energy: -1470.553 where: short stacking energy: -593.987 Base-Backbone interact. energy: 2.781 local terms energy: -586.671526 where: bonds (distance) C4'-P energy: -96.976 bonds (distance) P-C4' energy: -109.821 flat angles C4'-P-C4' energy: -124.231 flat angles P-C4'-P energy: -75.327 tors. eta vs tors. theta energy: -180.317 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -2035.860897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.860897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.953598 (E_RNA) where: Base-Base interactions energy: -1452.506 where: short stacking energy: -591.318 Base-Backbone interact. energy: -0.823 local terms energy: -588.624569 where: bonds (distance) C4'-P energy: -103.089 bonds (distance) P-C4' energy: -98.468 flat angles C4'-P-C4' energy: -117.943 flat angles P-C4'-P energy: -80.583 tors. eta vs tors. theta energy: -188.542 Dist. restrs. and SS energy: 6.093 (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: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1972.518185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.518185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.292166 (E_RNA) where: Base-Base interactions energy: -1396.824 where: short stacking energy: -577.320 Base-Backbone interact. energy: -1.456 local terms energy: -580.012755 where: bonds (distance) C4'-P energy: -98.000 bonds (distance) P-C4' energy: -103.834 flat angles C4'-P-C4' energy: -112.130 flat angles P-C4'-P energy: -82.426 tors. eta vs tors. theta energy: -183.623 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1945.678008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.678008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.489120 (E_RNA) where: Base-Base interactions energy: -1385.412 where: short stacking energy: -566.031 Base-Backbone interact. energy: 3.233 local terms energy: -567.310021 where: bonds (distance) C4'-P energy: -93.852 bonds (distance) P-C4' energy: -82.933 flat angles C4'-P-C4' energy: -119.842 flat angles P-C4'-P energy: -81.201 tors. eta vs tors. theta energy: -189.482 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -1846.764041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.764041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.685529 (E_RNA) where: Base-Base interactions energy: -1316.513 where: short stacking energy: -533.379 Base-Backbone interact. energy: 0.599 local terms energy: -534.771576 where: bonds (distance) C4'-P energy: -106.566 bonds (distance) P-C4' energy: -78.250 flat angles C4'-P-C4' energy: -109.231 flat angles P-C4'-P energy: -71.865 tors. eta vs tors. theta energy: -168.861 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -1817.983027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.983027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.323300 (E_RNA) where: Base-Base interactions energy: -1329.300 where: short stacking energy: -531.224 Base-Backbone interact. energy: -0.486 local terms energy: -493.537464 where: bonds (distance) C4'-P energy: -77.946 bonds (distance) P-C4' energy: -84.291 flat angles C4'-P-C4' energy: -101.165 flat angles P-C4'-P energy: -71.994 tors. eta vs tors. theta energy: -158.142 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -1727.880009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.880009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.888669 (E_RNA) where: Base-Base interactions energy: -1234.529 where: short stacking energy: -489.466 Base-Backbone interact. energy: -2.102 local terms energy: -505.257189 where: bonds (distance) C4'-P energy: -81.728 bonds (distance) P-C4' energy: -91.749 flat angles C4'-P-C4' energy: -96.001 flat angles P-C4'-P energy: -77.186 tors. eta vs tors. theta energy: -158.593 Dist. restrs. and SS energy: 14.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -1701.159939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.159939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.020896 (E_RNA) where: Base-Base interactions energy: -1209.927 where: short stacking energy: -496.286 Base-Backbone interact. energy: -0.281 local terms energy: -500.813569 where: bonds (distance) C4'-P energy: -85.340 bonds (distance) P-C4' energy: -92.216 flat angles C4'-P-C4' energy: -103.471 flat angles P-C4'-P energy: -65.296 tors. eta vs tors. theta energy: -154.490 Dist. restrs. and SS energy: 9.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -1616.951114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1616.951114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.967629 (E_RNA) where: Base-Base interactions energy: -1166.306 where: short stacking energy: -466.191 Base-Backbone interact. energy: -1.692 local terms energy: -466.969936 where: bonds (distance) C4'-P energy: -66.157 bonds (distance) P-C4' energy: -83.624 flat angles C4'-P-C4' energy: -91.756 flat angles P-C4'-P energy: -75.851 tors. eta vs tors. theta energy: -149.582 Dist. restrs. and SS energy: 18.017 (S_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: 194 Temperature: 0.900000 Total energy: -2095.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.792594 (E_RNA) where: Base-Base interactions energy: -1487.362 where: short stacking energy: -611.224 Base-Backbone interact. energy: -0.803 local terms energy: -611.627916 where: bonds (distance) C4'-P energy: -102.104 bonds (distance) P-C4' energy: -103.485 flat angles C4'-P-C4' energy: -131.778 flat angles P-C4'-P energy: -86.173 tors. eta vs tors. theta energy: -188.088 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: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -2067.400144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.400144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.017589 (E_RNA) where: Base-Base interactions energy: -1469.159 where: short stacking energy: -587.416 Base-Backbone interact. energy: -1.032 local terms energy: -603.826869 where: bonds (distance) C4'-P energy: -104.195 bonds (distance) P-C4' energy: -110.964 flat angles C4'-P-C4' energy: -119.686 flat angles P-C4'-P energy: -83.489 tors. eta vs tors. theta energy: -185.492 Dist. restrs. and SS energy: 6.617 (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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -2018.080739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.080739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.072975 (E_RNA) where: Base-Base interactions energy: -1447.480 where: short stacking energy: -560.239 Base-Backbone interact. energy: -0.577 local terms energy: -576.015972 where: bonds (distance) C4'-P energy: -100.450 bonds (distance) P-C4' energy: -104.947 flat angles C4'-P-C4' energy: -123.261 flat angles P-C4'-P energy: -68.762 tors. eta vs tors. theta energy: -178.597 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1944.010360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.010360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.500470 (E_RNA) where: Base-Base interactions energy: -1392.379 where: short stacking energy: -565.847 Base-Backbone interact. energy: 0.685 local terms energy: -556.806009 where: bonds (distance) C4'-P energy: -94.517 bonds (distance) P-C4' energy: -87.484 flat angles C4'-P-C4' energy: -119.197 flat angles P-C4'-P energy: -74.814 tors. eta vs tors. theta energy: -180.794 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -1934.257395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.257395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.464549 (E_RNA) where: Base-Base interactions energy: -1401.012 where: short stacking energy: -555.077 Base-Backbone interact. energy: 0.104 local terms energy: -541.556233 where: bonds (distance) C4'-P energy: -93.091 bonds (distance) P-C4' energy: -81.271 flat angles C4'-P-C4' energy: -112.034 flat angles P-C4'-P energy: -75.714 tors. eta vs tors. theta energy: -179.445 Dist. restrs. and SS energy: 8.207 (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: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1862.578849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.578849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.320143 (E_RNA) where: Base-Base interactions energy: -1340.446 where: short stacking energy: -551.452 Base-Backbone interact. energy: -0.653 local terms energy: -526.221463 where: bonds (distance) C4'-P energy: -69.003 bonds (distance) P-C4' energy: -89.862 flat angles C4'-P-C4' energy: -115.302 flat angles P-C4'-P energy: -74.551 tors. eta vs tors. theta energy: -177.504 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -1781.272283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.272283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.311557 (E_RNA) where: Base-Base interactions energy: -1270.303 where: short stacking energy: -513.050 Base-Backbone interact. energy: -1.522 local terms energy: -518.486724 where: bonds (distance) C4'-P energy: -82.361 bonds (distance) P-C4' energy: -104.392 flat angles C4'-P-C4' energy: -107.006 flat angles P-C4'-P energy: -63.703 tors. eta vs tors. theta energy: -161.026 Dist. restrs. and SS energy: 9.039 (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: 194 Temperature: 1.250000 Total energy: -1772.096222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.096222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.797467 (E_RNA) where: Base-Base interactions energy: -1304.392 where: short stacking energy: -530.097 Base-Backbone interact. energy: 0.237 local terms energy: -474.642378 where: bonds (distance) C4'-P energy: -84.280 bonds (distance) P-C4' energy: -75.844 flat angles C4'-P-C4' energy: -107.991 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -155.342 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -1632.350088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.350088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.441487 (E_RNA) where: Base-Base interactions energy: -1168.351 where: short stacking energy: -456.377 Base-Backbone interact. energy: -0.997 local terms energy: -474.093400 where: bonds (distance) C4'-P energy: -80.549 bonds (distance) P-C4' energy: -89.727 flat angles C4'-P-C4' energy: -105.453 flat angles P-C4'-P energy: -65.959 tors. eta vs tors. theta energy: -132.405 Dist. restrs. and SS energy: 11.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -1627.655370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.655370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.519751 (E_RNA) where: Base-Base interactions energy: -1204.346 where: short stacking energy: -488.677 Base-Backbone interact. energy: -0.433 local terms energy: -435.740721 where: bonds (distance) C4'-P energy: -68.904 bonds (distance) P-C4' energy: -81.060 flat angles C4'-P-C4' energy: -82.058 flat angles P-C4'-P energy: -54.299 tors. eta vs tors. theta energy: -149.420 Dist. restrs. and SS energy: 12.864 (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: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -2121.262535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.262535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.923682 (E_RNA) where: Base-Base interactions energy: -1493.856 where: short stacking energy: -608.059 Base-Backbone interact. energy: -1.874 local terms energy: -630.193813 where: bonds (distance) C4'-P energy: -115.067 bonds (distance) P-C4' energy: -101.842 flat angles C4'-P-C4' energy: -133.683 flat angles P-C4'-P energy: -89.278 tors. eta vs tors. theta energy: -190.323 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: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -2062.894822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.894822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.043174 (E_RNA) where: Base-Base interactions energy: -1479.696 where: short stacking energy: -577.805 Base-Backbone interact. energy: -0.518 local terms energy: -587.829545 where: bonds (distance) C4'-P energy: -97.416 bonds (distance) P-C4' energy: -99.526 flat angles C4'-P-C4' energy: -124.770 flat angles P-C4'-P energy: -81.602 tors. eta vs tors. theta energy: -184.515 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -2019.764994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.764994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.532963 (E_RNA) where: Base-Base interactions energy: -1438.039 where: short stacking energy: -579.943 Base-Backbone interact. energy: 0.192 local terms energy: -585.685821 where: bonds (distance) C4'-P energy: -84.113 bonds (distance) P-C4' energy: -108.459 flat angles C4'-P-C4' energy: -131.856 flat angles P-C4'-P energy: -74.728 tors. eta vs tors. theta energy: -186.531 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: 4, replica: 8 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1988.825419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.825419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.596141 (E_RNA) where: Base-Base interactions energy: -1430.778 where: short stacking energy: -569.930 Base-Backbone interact. energy: -0.375 local terms energy: -563.442620 where: bonds (distance) C4'-P energy: -89.908 bonds (distance) P-C4' energy: -101.093 flat angles C4'-P-C4' energy: -110.985 flat angles P-C4'-P energy: -81.350 tors. eta vs tors. theta energy: -180.106 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1952.179648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.179648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.519482 (E_RNA) where: Base-Base interactions energy: -1437.734 where: short stacking energy: -581.110 Base-Backbone interact. energy: 0.374 local terms energy: -525.159311 where: bonds (distance) C4'-P energy: -84.334 bonds (distance) P-C4' energy: -83.343 flat angles C4'-P-C4' energy: -107.439 flat angles P-C4'-P energy: -80.118 tors. eta vs tors. theta energy: -169.926 Dist. restrs. and SS energy: 10.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -1860.244399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.244399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.183867 (E_RNA) where: Base-Base interactions energy: -1352.405 where: short stacking energy: -568.895 Base-Backbone interact. energy: 1.726 local terms energy: -514.505438 where: bonds (distance) C4'-P energy: -85.603 bonds (distance) P-C4' energy: -68.247 flat angles C4'-P-C4' energy: -115.838 flat angles P-C4'-P energy: -74.732 tors. eta vs tors. theta energy: -170.086 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -1780.071955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.071955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.036039 (E_RNA) where: Base-Base interactions energy: -1273.861 where: short stacking energy: -517.821 Base-Backbone interact. energy: -1.115 local terms energy: -515.060232 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -97.903 flat angles C4'-P-C4' energy: -110.022 flat angles P-C4'-P energy: -62.479 tors. eta vs tors. theta energy: -173.335 Dist. restrs. and SS energy: 9.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -1788.176844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.176844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.673008 (E_RNA) where: Base-Base interactions energy: -1262.693 where: short stacking energy: -504.688 Base-Backbone interact. energy: -1.033 local terms energy: -529.947049 where: bonds (distance) C4'-P energy: -91.955 bonds (distance) P-C4' energy: -83.106 flat angles C4'-P-C4' energy: -101.486 flat angles P-C4'-P energy: -78.481 tors. eta vs tors. theta energy: -174.919 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -1612.457776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.457776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.364773 (E_RNA) where: Base-Base interactions energy: -1164.157 where: short stacking energy: -473.445 Base-Backbone interact. energy: -0.765 local terms energy: -466.443034 where: bonds (distance) C4'-P energy: -79.969 bonds (distance) P-C4' energy: -80.553 flat angles C4'-P-C4' energy: -104.577 flat angles P-C4'-P energy: -63.181 tors. eta vs tors. theta energy: -138.163 Dist. restrs. and SS energy: 18.907 (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: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -1568.321481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.321481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.716086 (E_RNA) where: Base-Base interactions energy: -1104.861 where: short stacking energy: -429.016 Base-Backbone interact. energy: -0.364 local terms energy: -479.490805 where: bonds (distance) C4'-P energy: -84.753 bonds (distance) P-C4' energy: -88.549 flat angles C4'-P-C4' energy: -104.770 flat angles P-C4'-P energy: -67.307 tors. eta vs tors. theta energy: -134.112 Dist. restrs. and SS energy: 16.395 (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: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -2121.638717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.638717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.139426 (E_RNA) where: Base-Base interactions energy: -1494.498 where: short stacking energy: -620.646 Base-Backbone interact. energy: 0.750 local terms energy: -632.391881 where: bonds (distance) C4'-P energy: -101.148 bonds (distance) P-C4' energy: -114.713 flat angles C4'-P-C4' energy: -132.633 flat angles P-C4'-P energy: -93.454 tors. eta vs tors. theta energy: -190.444 Dist. restrs. and SS energy: 4.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -2046.563095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.563095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.680881 (E_RNA) where: Base-Base interactions energy: -1488.006 where: short stacking energy: -604.141 Base-Backbone interact. energy: -1.221 local terms energy: -564.454075 where: bonds (distance) C4'-P energy: -83.624 bonds (distance) P-C4' energy: -87.338 flat angles C4'-P-C4' energy: -117.902 flat angles P-C4'-P energy: -89.814 tors. eta vs tors. theta energy: -185.776 Dist. restrs. and SS energy: 7.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1998.060302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.060302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.255187 (E_RNA) where: Base-Base interactions energy: -1428.479 where: short stacking energy: -596.694 Base-Backbone interact. energy: -0.000 local terms energy: -577.776025 where: bonds (distance) C4'-P energy: -94.343 bonds (distance) P-C4' energy: -94.749 flat angles C4'-P-C4' energy: -120.161 flat angles P-C4'-P energy: -84.646 tors. eta vs tors. theta energy: -183.877 Dist. restrs. and SS energy: 8.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -2011.052975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.052975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.206846 (E_RNA) where: Base-Base interactions energy: -1439.617 where: short stacking energy: -582.451 Base-Backbone interact. energy: 1.654 local terms energy: -577.244046 where: bonds (distance) C4'-P energy: -99.999 bonds (distance) P-C4' energy: -100.408 flat angles C4'-P-C4' energy: -114.364 flat angles P-C4'-P energy: -79.774 tors. eta vs tors. theta energy: -182.699 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: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1925.024741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.024741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.871182 (E_RNA) where: Base-Base interactions energy: -1389.403 where: short stacking energy: -554.100 Base-Backbone interact. energy: -1.964 local terms energy: -540.504079 where: bonds (distance) C4'-P energy: -91.642 bonds (distance) P-C4' energy: -87.010 flat angles C4'-P-C4' energy: -115.983 flat angles P-C4'-P energy: -69.180 tors. eta vs tors. theta energy: -176.689 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1847.643148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.643148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.419383 (E_RNA) where: Base-Base interactions energy: -1333.384 where: short stacking energy: -534.890 Base-Backbone interact. energy: -2.783 local terms energy: -518.251943 where: bonds (distance) C4'-P energy: -95.767 bonds (distance) P-C4' energy: -70.845 flat angles C4'-P-C4' energy: -106.577 flat angles P-C4'-P energy: -66.947 tors. eta vs tors. theta energy: -178.116 Dist. restrs. and SS energy: 6.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -1755.749177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.749177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.419057 (E_RNA) where: Base-Base interactions energy: -1239.679 where: short stacking energy: -491.489 Base-Backbone interact. energy: -2.320 local terms energy: -522.420023 where: bonds (distance) C4'-P energy: -89.942 bonds (distance) P-C4' energy: -103.886 flat angles C4'-P-C4' energy: -104.561 flat angles P-C4'-P energy: -68.592 tors. eta vs tors. theta energy: -155.439 Dist. restrs. and SS energy: 8.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -1798.822159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.822159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.558738 (E_RNA) where: Base-Base interactions energy: -1295.322 where: short stacking energy: -536.447 Base-Backbone interact. energy: -0.303 local terms energy: -509.933614 where: bonds (distance) C4'-P energy: -82.591 bonds (distance) P-C4' energy: -88.249 flat angles C4'-P-C4' energy: -99.017 flat angles P-C4'-P energy: -71.849 tors. eta vs tors. theta energy: -168.227 Dist. restrs. and SS energy: 6.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -1591.468933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.468933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.373252 (E_RNA) where: Base-Base interactions energy: -1165.034 where: short stacking energy: -455.382 Base-Backbone interact. energy: -1.223 local terms energy: -438.116647 where: bonds (distance) C4'-P energy: -88.250 bonds (distance) P-C4' energy: -69.960 flat angles C4'-P-C4' energy: -96.687 flat angles P-C4'-P energy: -46.239 tors. eta vs tors. theta energy: -136.981 Dist. restrs. and SS energy: 12.904 (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: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -1579.582276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.582276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.894737 (E_RNA) where: Base-Base interactions energy: -1125.346 where: short stacking energy: -455.263 Base-Backbone interact. energy: -3.169 local terms energy: -465.379402 where: bonds (distance) C4'-P energy: -79.037 bonds (distance) P-C4' energy: -88.619 flat angles C4'-P-C4' energy: -103.071 flat angles P-C4'-P energy: -67.904 tors. eta vs tors. theta energy: -126.749 Dist. restrs. and SS energy: 14.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -2113.237726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.237726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.608769 (E_RNA) where: Base-Base interactions energy: -1497.976 where: short stacking energy: -611.312 Base-Backbone interact. energy: 1.441 local terms energy: -621.074418 where: bonds (distance) C4'-P energy: -109.939 bonds (distance) P-C4' energy: -99.428 flat angles C4'-P-C4' energy: -129.747 flat angles P-C4'-P energy: -92.541 tors. eta vs tors. theta energy: -189.420 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: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -2052.183435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.183435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.979012 (E_RNA) where: Base-Base interactions energy: -1478.617 where: short stacking energy: -587.793 Base-Backbone interact. energy: -0.962 local terms energy: -580.399652 where: bonds (distance) C4'-P energy: -104.595 bonds (distance) P-C4' energy: -92.064 flat angles C4'-P-C4' energy: -116.593 flat angles P-C4'-P energy: -78.871 tors. eta vs tors. theta energy: -188.276 Dist. restrs. and SS energy: 7.796 (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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -2024.586083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.586083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.523307 (E_RNA) where: Base-Base interactions energy: -1449.831 where: short stacking energy: -586.411 Base-Backbone interact. energy: -0.355 local terms energy: -578.337049 where: bonds (distance) C4'-P energy: -100.114 bonds (distance) P-C4' energy: -108.487 flat angles C4'-P-C4' energy: -112.755 flat angles P-C4'-P energy: -80.375 tors. eta vs tors. theta energy: -176.607 Dist. restrs. and SS energy: 3.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -2010.555210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.555210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.950145 (E_RNA) where: Base-Base interactions energy: -1459.167 where: short stacking energy: -578.175 Base-Backbone interact. energy: -1.215 local terms energy: -555.568225 where: bonds (distance) C4'-P energy: -79.467 bonds (distance) P-C4' energy: -103.425 flat angles C4'-P-C4' energy: -113.024 flat angles P-C4'-P energy: -74.403 tors. eta vs tors. theta energy: -185.250 Dist. restrs. and SS energy: 5.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1917.478894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.478894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.062715 (E_RNA) where: Base-Base interactions energy: -1374.983 where: short stacking energy: -568.776 Base-Backbone interact. energy: 0.260 local terms energy: -547.339584 where: bonds (distance) C4'-P energy: -84.799 bonds (distance) P-C4' energy: -88.379 flat angles C4'-P-C4' energy: -124.085 flat angles P-C4'-P energy: -75.128 tors. eta vs tors. theta energy: -174.947 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: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1909.308719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.308719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.448874 (E_RNA) where: Base-Base interactions energy: -1368.219 where: short stacking energy: -551.928 Base-Backbone interact. energy: -2.354 local terms energy: -543.875063 where: bonds (distance) C4'-P energy: -76.352 bonds (distance) P-C4' energy: -88.628 flat angles C4'-P-C4' energy: -112.926 flat angles P-C4'-P energy: -76.385 tors. eta vs tors. theta energy: -189.585 Dist. restrs. and SS energy: 5.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -1776.533554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.533554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.118941 (E_RNA) where: Base-Base interactions energy: -1271.781 where: short stacking energy: -515.580 Base-Backbone interact. energy: -1.412 local terms energy: -515.925336 where: bonds (distance) C4'-P energy: -89.466 bonds (distance) P-C4' energy: -88.000 flat angles C4'-P-C4' energy: -106.256 flat angles P-C4'-P energy: -72.733 tors. eta vs tors. theta energy: -159.470 Dist. restrs. and SS energy: 12.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -1801.282626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.282626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.300276 (E_RNA) where: Base-Base interactions energy: -1281.023 where: short stacking energy: -539.870 Base-Backbone interact. energy: -1.359 local terms energy: -524.918469 where: bonds (distance) C4'-P energy: -87.465 bonds (distance) P-C4' energy: -77.606 flat angles C4'-P-C4' energy: -115.199 flat angles P-C4'-P energy: -61.451 tors. eta vs tors. theta energy: -183.198 Dist. restrs. and SS energy: 6.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -1576.074273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.074273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.100454 (E_RNA) where: Base-Base interactions energy: -1139.412 where: short stacking energy: -449.964 Base-Backbone interact. energy: 2.344 local terms energy: -460.032238 where: bonds (distance) C4'-P energy: -69.334 bonds (distance) P-C4' energy: -89.927 flat angles C4'-P-C4' energy: -95.906 flat angles P-C4'-P energy: -70.402 tors. eta vs tors. theta energy: -134.463 Dist. restrs. and SS energy: 21.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -1595.585203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.585203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.658336 (E_RNA) where: Base-Base interactions energy: -1132.351 where: short stacking energy: -456.565 Base-Backbone interact. energy: -0.134 local terms energy: -477.173796 where: bonds (distance) C4'-P energy: -87.852 bonds (distance) P-C4' energy: -82.735 flat angles C4'-P-C4' energy: -102.078 flat angles P-C4'-P energy: -61.062 tors. eta vs tors. theta energy: -143.447 Dist. restrs. and SS energy: 14.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -2101.639968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.639968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.507381 (E_RNA) where: Base-Base interactions energy: -1497.460 where: short stacking energy: -607.255 Base-Backbone interact. energy: -2.496 local terms energy: -607.551642 where: bonds (distance) C4'-P energy: -107.548 bonds (distance) P-C4' energy: -105.093 flat angles C4'-P-C4' energy: -125.992 flat angles P-C4'-P energy: -81.201 tors. eta vs tors. theta energy: -187.718 Dist. restrs. and SS energy: 5.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -2064.734272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.734272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.996594 (E_RNA) where: Base-Base interactions energy: -1474.081 where: short stacking energy: -602.680 Base-Backbone interact. energy: -2.499 local terms energy: -592.416841 where: bonds (distance) C4'-P energy: -93.531 bonds (distance) P-C4' energy: -83.107 flat angles C4'-P-C4' energy: -131.633 flat angles P-C4'-P energy: -85.813 tors. eta vs tors. theta energy: -198.332 Dist. restrs. and SS energy: 4.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -2012.103297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.103297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.404683 (E_RNA) where: Base-Base interactions energy: -1432.175 where: short stacking energy: -579.695 Base-Backbone interact. energy: -0.992 local terms energy: -584.238076 where: bonds (distance) C4'-P energy: -90.393 bonds (distance) P-C4' energy: -102.935 flat angles C4'-P-C4' energy: -119.316 flat angles P-C4'-P energy: -86.735 tors. eta vs tors. theta energy: -184.859 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -2004.838364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.838364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.308606 (E_RNA) where: Base-Base interactions energy: -1429.668 where: short stacking energy: -573.262 Base-Backbone interact. energy: -0.808 local terms energy: -579.832808 where: bonds (distance) C4'-P energy: -96.782 bonds (distance) P-C4' energy: -98.584 flat angles C4'-P-C4' energy: -122.415 flat angles P-C4'-P energy: -78.659 tors. eta vs tors. theta energy: -183.392 Dist. restrs. and SS energy: 5.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1896.302218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.302218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.045655 (E_RNA) where: Base-Base interactions energy: -1349.044 where: short stacking energy: -534.545 Base-Backbone interact. energy: -1.650 local terms energy: -551.352283 where: bonds (distance) C4'-P energy: -84.406 bonds (distance) P-C4' energy: -90.169 flat angles C4'-P-C4' energy: -114.391 flat angles P-C4'-P energy: -81.713 tors. eta vs tors. theta energy: -180.672 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1890.486377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.486377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.093034 (E_RNA) where: Base-Base interactions energy: -1354.959 where: short stacking energy: -539.245 Base-Backbone interact. energy: -0.213 local terms energy: -540.920819 where: bonds (distance) C4'-P energy: -88.787 bonds (distance) P-C4' energy: -95.308 flat angles C4'-P-C4' energy: -109.061 flat angles P-C4'-P energy: -72.922 tors. eta vs tors. theta energy: -174.843 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -1857.662237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.662237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.835781 (E_RNA) where: Base-Base interactions energy: -1324.328 where: short stacking energy: -529.185 Base-Backbone interact. energy: -0.233 local terms energy: -541.274508 where: bonds (distance) C4'-P energy: -87.023 bonds (distance) P-C4' energy: -97.594 flat angles C4'-P-C4' energy: -101.833 flat angles P-C4'-P energy: -82.936 tors. eta vs tors. theta energy: -171.890 Dist. restrs. and SS energy: 8.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -1723.600389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.600389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.340822 (E_RNA) where: Base-Base interactions energy: -1238.958 where: short stacking energy: -512.955 Base-Backbone interact. energy: -0.699 local terms energy: -498.684462 where: bonds (distance) C4'-P energy: -86.392 bonds (distance) P-C4' energy: -68.373 flat angles C4'-P-C4' energy: -109.451 flat angles P-C4'-P energy: -65.941 tors. eta vs tors. theta energy: -168.528 Dist. restrs. and SS energy: 14.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -1584.021488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.021488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1600.750820 (E_RNA) where: Base-Base interactions energy: -1152.585 where: short stacking energy: -470.320 Base-Backbone interact. energy: 1.183 local terms energy: -449.348771 where: bonds (distance) C4'-P energy: -81.570 bonds (distance) P-C4' energy: -82.598 flat angles C4'-P-C4' energy: -92.266 flat angles P-C4'-P energy: -61.037 tors. eta vs tors. theta energy: -131.878 Dist. restrs. and SS energy: 16.729 (S_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: 198 Temperature: 1.350000 Total energy: -1573.996123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.996123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.539566 (E_RNA) where: Base-Base interactions energy: -1147.816 where: short stacking energy: -461.038 Base-Backbone interact. energy: 2.936 local terms energy: -452.659308 where: bonds (distance) C4'-P energy: -85.477 bonds (distance) P-C4' energy: -77.801 flat angles C4'-P-C4' energy: -96.920 flat angles P-C4'-P energy: -60.216 tors. eta vs tors. theta energy: -132.244 Dist. restrs. and SS energy: 23.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -2106.839187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.839187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.522073 (E_RNA) where: Base-Base interactions energy: -1505.644 where: short stacking energy: -618.115 Base-Backbone interact. energy: -0.321 local terms energy: -607.556841 where: bonds (distance) C4'-P energy: -108.085 bonds (distance) P-C4' energy: -101.625 flat angles C4'-P-C4' energy: -118.765 flat angles P-C4'-P energy: -92.613 tors. eta vs tors. theta energy: -186.469 Dist. restrs. and SS energy: 6.683 (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: 199 Temperature: 0.950000 Total energy: -2035.510051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.510051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.895030 (E_RNA) where: Base-Base interactions energy: -1450.942 where: short stacking energy: -600.212 Base-Backbone interact. energy: -1.324 local terms energy: -587.628348 where: bonds (distance) C4'-P energy: -102.681 bonds (distance) P-C4' energy: -88.955 flat angles C4'-P-C4' energy: -127.430 flat angles P-C4'-P energy: -84.194 tors. eta vs tors. theta energy: -184.369 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: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -2046.517917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.517917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.542146 (E_RNA) where: Base-Base interactions energy: -1446.766 where: short stacking energy: -580.768 Base-Backbone interact. energy: 3.052 local terms energy: -607.827777 where: bonds (distance) C4'-P energy: -100.606 bonds (distance) P-C4' energy: -107.180 flat angles C4'-P-C4' energy: -121.711 flat angles P-C4'-P energy: -93.597 tors. eta vs tors. theta energy: -184.734 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: 4, replica: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1992.835848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.835848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.664907 (E_RNA) where: Base-Base interactions energy: -1432.589 where: short stacking energy: -575.339 Base-Backbone interact. energy: -0.521 local terms energy: -563.554863 where: bonds (distance) C4'-P energy: -91.032 bonds (distance) P-C4' energy: -90.333 flat angles C4'-P-C4' energy: -119.350 flat angles P-C4'-P energy: -79.868 tors. eta vs tors. theta energy: -182.972 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -1936.961922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.961922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.786712 (E_RNA) where: Base-Base interactions energy: -1396.615 where: short stacking energy: -573.268 Base-Backbone interact. energy: -0.296 local terms energy: -546.876294 where: bonds (distance) C4'-P energy: -75.614 bonds (distance) P-C4' energy: -101.876 flat angles C4'-P-C4' energy: -116.844 flat angles P-C4'-P energy: -69.309 tors. eta vs tors. theta energy: -183.234 Dist. restrs. and SS energy: 6.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1896.010153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.010153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.997995 (E_RNA) where: Base-Base interactions energy: -1363.657 where: short stacking energy: -571.893 Base-Backbone interact. energy: -0.882 local terms energy: -539.459770 where: bonds (distance) C4'-P energy: -95.023 bonds (distance) P-C4' energy: -88.276 flat angles C4'-P-C4' energy: -108.213 flat angles P-C4'-P energy: -74.103 tors. eta vs tors. theta energy: -173.844 Dist. restrs. and SS energy: 7.988 (S_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: 199 Temperature: 1.200000 Total energy: -1826.248556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.248556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.708731 (E_RNA) where: Base-Base interactions energy: -1324.965 where: short stacking energy: -531.922 Base-Backbone interact. energy: -1.284 local terms energy: -512.459544 where: bonds (distance) C4'-P energy: -86.423 bonds (distance) P-C4' energy: -81.729 flat angles C4'-P-C4' energy: -105.193 flat angles P-C4'-P energy: -73.098 tors. eta vs tors. theta energy: -166.016 Dist. restrs. and SS energy: 12.460 (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: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -1712.300993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.300993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.752297 (E_RNA) where: Base-Base interactions energy: -1237.363 where: short stacking energy: -495.682 Base-Backbone interact. energy: 1.295 local terms energy: -484.683974 where: bonds (distance) C4'-P energy: -73.638 bonds (distance) P-C4' energy: -91.636 flat angles C4'-P-C4' energy: -100.095 flat angles P-C4'-P energy: -61.385 tors. eta vs tors. theta energy: -157.930 Dist. restrs. and SS energy: 8.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -1667.218093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.218093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.593949 (E_RNA) where: Base-Base interactions energy: -1192.862 where: short stacking energy: -480.631 Base-Backbone interact. energy: -1.383 local terms energy: -492.348716 where: bonds (distance) C4'-P energy: -93.582 bonds (distance) P-C4' energy: -78.177 flat angles C4'-P-C4' energy: -105.866 flat angles P-C4'-P energy: -67.952 tors. eta vs tors. theta energy: -146.771 Dist. restrs. and SS energy: 19.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -1553.878005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1553.878005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1583.017189 (E_RNA) where: Base-Base interactions energy: -1137.386 where: short stacking energy: -448.049 Base-Backbone interact. energy: -1.242 local terms energy: -444.389696 where: bonds (distance) C4'-P energy: -82.409 bonds (distance) P-C4' energy: -90.282 flat angles C4'-P-C4' energy: -81.095 flat angles P-C4'-P energy: -58.935 tors. eta vs tors. theta energy: -131.669 Dist. restrs. and SS energy: 29.139 (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: 200 Temperature: 0.900000 Total energy: -2090.439563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.439563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.920915 (E_RNA) where: Base-Base interactions energy: -1486.189 where: short stacking energy: -587.775 Base-Backbone interact. energy: -0.177 local terms energy: -609.554572 where: bonds (distance) C4'-P energy: -108.318 bonds (distance) P-C4' energy: -107.896 flat angles C4'-P-C4' energy: -113.171 flat angles P-C4'-P energy: -89.165 tors. eta vs tors. theta energy: -191.004 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -2028.923530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.923530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.741640 (E_RNA) where: Base-Base interactions energy: -1429.779 where: short stacking energy: -593.521 Base-Backbone interact. energy: 1.737 local terms energy: -604.699515 where: bonds (distance) C4'-P energy: -112.919 bonds (distance) P-C4' energy: -97.818 flat angles C4'-P-C4' energy: -117.955 flat angles P-C4'-P energy: -93.104 tors. eta vs tors. theta energy: -182.904 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -2046.000671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.000671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.980225 (E_RNA) where: Base-Base interactions energy: -1445.537 where: short stacking energy: -582.389 Base-Backbone interact. energy: 0.848 local terms energy: -605.290747 where: bonds (distance) C4'-P energy: -97.617 bonds (distance) P-C4' energy: -109.141 flat angles C4'-P-C4' energy: -124.110 flat angles P-C4'-P energy: -90.620 tors. eta vs tors. theta energy: -183.802 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: 4, replica: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -2005.239294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.239294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.122870 (E_RNA) where: Base-Base interactions energy: -1436.053 where: short stacking energy: -571.849 Base-Backbone interact. energy: -1.295 local terms energy: -572.775389 where: bonds (distance) C4'-P energy: -84.705 bonds (distance) P-C4' energy: -103.942 flat angles C4'-P-C4' energy: -116.882 flat angles P-C4'-P energy: -83.161 tors. eta vs tors. theta energy: -184.086 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1908.249369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.249369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.922998 (E_RNA) where: Base-Base interactions energy: -1361.536 where: short stacking energy: -549.587 Base-Backbone interact. energy: -1.948 local terms energy: -550.438641 where: bonds (distance) C4'-P energy: -86.297 bonds (distance) P-C4' energy: -92.814 flat angles C4'-P-C4' energy: -111.905 flat angles P-C4'-P energy: -78.287 tors. eta vs tors. theta energy: -181.135 Dist. restrs. and SS energy: 5.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1891.272621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.272621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.469418 (E_RNA) where: Base-Base interactions energy: -1350.253 where: short stacking energy: -554.165 Base-Backbone interact. energy: -1.646 local terms energy: -546.570323 where: bonds (distance) C4'-P energy: -96.913 bonds (distance) P-C4' energy: -92.989 flat angles C4'-P-C4' energy: -121.463 flat angles P-C4'-P energy: -60.612 tors. eta vs tors. theta energy: -174.592 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -1757.786861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.786861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.989868 (E_RNA) where: Base-Base interactions energy: -1265.495 where: short stacking energy: -524.803 Base-Backbone interact. energy: 0.921 local terms energy: -506.415907 where: bonds (distance) C4'-P energy: -91.316 bonds (distance) P-C4' energy: -86.172 flat angles C4'-P-C4' energy: -109.595 flat angles P-C4'-P energy: -63.422 tors. eta vs tors. theta energy: -155.911 Dist. restrs. and SS energy: 13.203 (S_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: 200 Temperature: 1.250000 Total energy: -1796.088219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.088219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.875000 (E_RNA) where: Base-Base interactions energy: -1277.787 where: short stacking energy: -527.656 Base-Backbone interact. energy: -2.108 local terms energy: -521.980358 where: bonds (distance) C4'-P energy: -85.009 bonds (distance) P-C4' energy: -87.369 flat angles C4'-P-C4' energy: -113.749 flat angles P-C4'-P energy: -70.813 tors. eta vs tors. theta energy: -165.040 Dist. restrs. and SS energy: 5.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -1644.482332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.482332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.300727 (E_RNA) where: Base-Base interactions energy: -1165.464 where: short stacking energy: -445.096 Base-Backbone interact. energy: -1.144 local terms energy: -491.692186 where: bonds (distance) C4'-P energy: -85.549 bonds (distance) P-C4' energy: -95.736 flat angles C4'-P-C4' energy: -98.105 flat angles P-C4'-P energy: -63.687 tors. eta vs tors. theta energy: -148.617 Dist. restrs. and SS energy: 13.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -1533.634225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.634225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.555699 (E_RNA) where: Base-Base interactions energy: -1130.703 where: short stacking energy: -417.354 Base-Backbone interact. energy: -1.546 local terms energy: -425.307028 where: bonds (distance) C4'-P energy: -71.363 bonds (distance) P-C4' energy: -78.030 flat angles C4'-P-C4' energy: -93.175 flat angles P-C4'-P energy: -65.961 tors. eta vs tors. theta energy: -116.777 Dist. restrs. and SS energy: 23.921 (S_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: 201 Temperature: 0.900000 Total energy: -2078.957809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.957809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.630660 (E_RNA) where: Base-Base interactions energy: -1468.114 where: short stacking energy: -599.013 Base-Backbone interact. energy: -0.322 local terms energy: -617.194811 where: bonds (distance) C4'-P energy: -99.216 bonds (distance) P-C4' energy: -99.931 flat angles C4'-P-C4' energy: -128.797 flat angles P-C4'-P energy: -94.956 tors. eta vs tors. theta energy: -194.296 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -2073.966040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.966040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.244712 (E_RNA) where: Base-Base interactions energy: -1467.729 where: short stacking energy: -590.024 Base-Backbone interact. energy: -1.097 local terms energy: -610.418576 where: bonds (distance) C4'-P energy: -94.264 bonds (distance) P-C4' energy: -107.936 flat angles C4'-P-C4' energy: -128.086 flat angles P-C4'-P energy: -92.571 tors. eta vs tors. theta energy: -187.561 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -2030.483471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.483471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.615924 (E_RNA) where: Base-Base interactions energy: -1476.716 where: short stacking energy: -611.910 Base-Backbone interact. energy: 1.472 local terms energy: -563.371776 where: bonds (distance) C4'-P energy: -74.043 bonds (distance) P-C4' energy: -100.907 flat angles C4'-P-C4' energy: -112.378 flat angles P-C4'-P energy: -89.709 tors. eta vs tors. theta energy: -186.334 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1941.602814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.602814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.543427 (E_RNA) where: Base-Base interactions energy: -1356.294 where: short stacking energy: -555.486 Base-Backbone interact. energy: -0.035 local terms energy: -590.214390 where: bonds (distance) C4'-P energy: -91.121 bonds (distance) P-C4' energy: -104.886 flat angles C4'-P-C4' energy: -127.970 flat angles P-C4'-P energy: -84.114 tors. eta vs tors. theta energy: -182.123 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1935.521289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.521289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.527433 (E_RNA) where: Base-Base interactions energy: -1385.179 where: short stacking energy: -552.950 Base-Backbone interact. energy: -0.453 local terms energy: -554.895448 where: bonds (distance) C4'-P energy: -72.503 bonds (distance) P-C4' energy: -106.771 flat angles C4'-P-C4' energy: -116.456 flat angles P-C4'-P energy: -85.928 tors. eta vs tors. theta energy: -173.237 Dist. restrs. and SS energy: 5.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1870.483337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.483337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.868050 (E_RNA) where: Base-Base interactions energy: -1325.614 where: short stacking energy: -532.906 Base-Backbone interact. energy: -0.726 local terms energy: -548.528020 where: bonds (distance) C4'-P energy: -81.911 bonds (distance) P-C4' energy: -104.796 flat angles C4'-P-C4' energy: -108.091 flat angles P-C4'-P energy: -79.077 tors. eta vs tors. theta energy: -174.653 Dist. restrs. and SS energy: 4.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -1750.539973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.539973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.524478 (E_RNA) where: Base-Base interactions energy: -1236.644 where: short stacking energy: -496.940 Base-Backbone interact. energy: 0.930 local terms energy: -525.810515 where: bonds (distance) C4'-P energy: -94.480 bonds (distance) P-C4' energy: -86.887 flat angles C4'-P-C4' energy: -104.977 flat angles P-C4'-P energy: -76.164 tors. eta vs tors. theta energy: -163.302 Dist. restrs. and SS energy: 10.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -1776.361248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.361248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.148157 (E_RNA) where: Base-Base interactions energy: -1274.691 where: short stacking energy: -505.069 Base-Backbone interact. energy: 0.782 local terms energy: -509.239384 where: bonds (distance) C4'-P energy: -81.715 bonds (distance) P-C4' energy: -77.531 flat angles C4'-P-C4' energy: -107.609 flat angles P-C4'-P energy: -76.834 tors. eta vs tors. theta energy: -165.551 Dist. restrs. and SS energy: 6.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -1618.742044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.742044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.631823 (E_RNA) where: Base-Base interactions energy: -1177.255 where: short stacking energy: -459.962 Base-Backbone interact. energy: 2.571 local terms energy: -457.948296 where: bonds (distance) C4'-P energy: -82.315 bonds (distance) P-C4' energy: -73.956 flat angles C4'-P-C4' energy: -100.768 flat angles P-C4'-P energy: -53.214 tors. eta vs tors. theta energy: -147.695 Dist. restrs. and SS energy: 13.890 (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: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -1565.011109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.011109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1588.694787 (E_RNA) where: Base-Base interactions energy: -1151.539 where: short stacking energy: -436.159 Base-Backbone interact. energy: 1.239 local terms energy: -438.395348 where: bonds (distance) C4'-P energy: -76.402 bonds (distance) P-C4' energy: -73.857 flat angles C4'-P-C4' energy: -98.093 flat angles P-C4'-P energy: -68.122 tors. eta vs tors. theta energy: -121.921 Dist. restrs. and SS energy: 23.684 (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: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -2108.730594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.730594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.729518 (E_RNA) where: Base-Base interactions energy: -1504.527 where: short stacking energy: -605.401 Base-Backbone interact. energy: -0.165 local terms energy: -610.037318 where: bonds (distance) C4'-P energy: -105.470 bonds (distance) P-C4' energy: -108.797 flat angles C4'-P-C4' energy: -120.832 flat angles P-C4'-P energy: -81.357 tors. eta vs tors. theta energy: -193.581 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -2084.068742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.068742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.299031 (E_RNA) where: Base-Base interactions energy: -1467.030 where: short stacking energy: -590.036 Base-Backbone interact. energy: -0.743 local terms energy: -620.526335 where: bonds (distance) C4'-P energy: -117.701 bonds (distance) P-C4' energy: -106.937 flat angles C4'-P-C4' energy: -123.850 flat angles P-C4'-P energy: -87.333 tors. eta vs tors. theta energy: -184.705 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: 3, replica: 8 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -2065.402973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.402973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.966391 (E_RNA) where: Base-Base interactions energy: -1471.486 where: short stacking energy: -619.816 Base-Backbone interact. energy: 0.712 local terms energy: -601.192812 where: bonds (distance) C4'-P energy: -101.388 bonds (distance) P-C4' energy: -96.338 flat angles C4'-P-C4' energy: -127.151 flat angles P-C4'-P energy: -80.904 tors. eta vs tors. theta energy: -195.412 Dist. restrs. and SS energy: 6.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -1955.847409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.847409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.318887 (E_RNA) where: Base-Base interactions energy: -1401.524 where: short stacking energy: -579.662 Base-Backbone interact. energy: -1.214 local terms energy: -559.580299 where: bonds (distance) C4'-P energy: -87.683 bonds (distance) P-C4' energy: -104.555 flat angles C4'-P-C4' energy: -117.234 flat angles P-C4'-P energy: -67.778 tors. eta vs tors. theta energy: -182.330 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1927.303111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.303111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.842539 (E_RNA) where: Base-Base interactions energy: -1386.558 where: short stacking energy: -558.049 Base-Backbone interact. energy: 0.895 local terms energy: -548.178864 where: bonds (distance) C4'-P energy: -80.793 bonds (distance) P-C4' energy: -94.893 flat angles C4'-P-C4' energy: -116.455 flat angles P-C4'-P energy: -72.965 tors. eta vs tors. theta energy: -183.073 Dist. restrs. and SS energy: 6.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1833.037587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.037587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.736473 (E_RNA) where: Base-Base interactions energy: -1309.113 where: short stacking energy: -536.156 Base-Backbone interact. energy: -1.182 local terms energy: -528.441189 where: bonds (distance) C4'-P energy: -92.260 bonds (distance) P-C4' energy: -94.759 flat angles C4'-P-C4' energy: -98.784 flat angles P-C4'-P energy: -71.487 tors. eta vs tors. theta energy: -171.150 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -1814.169558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.169558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.300463 (E_RNA) where: Base-Base interactions energy: -1286.343 where: short stacking energy: -523.626 Base-Backbone interact. energy: -0.429 local terms energy: -541.528244 where: bonds (distance) C4'-P energy: -90.591 bonds (distance) P-C4' energy: -95.386 flat angles C4'-P-C4' energy: -118.274 flat angles P-C4'-P energy: -73.528 tors. eta vs tors. theta energy: -163.749 Dist. restrs. and SS energy: 14.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -1711.135906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.135906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1717.266314 (E_RNA) where: Base-Base interactions energy: -1237.345 where: short stacking energy: -496.852 Base-Backbone interact. energy: -1.531 local terms energy: -478.390434 where: bonds (distance) C4'-P energy: -89.296 bonds (distance) P-C4' energy: -77.089 flat angles C4'-P-C4' energy: -103.812 flat angles P-C4'-P energy: -59.218 tors. eta vs tors. theta energy: -148.975 Dist. restrs. and SS energy: 6.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -1611.068883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.068883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.228729 (E_RNA) where: Base-Base interactions energy: -1164.562 where: short stacking energy: -449.353 Base-Backbone interact. energy: 2.473 local terms energy: -457.140383 where: bonds (distance) C4'-P energy: -77.970 bonds (distance) P-C4' energy: -79.748 flat angles C4'-P-C4' energy: -90.931 flat angles P-C4'-P energy: -66.428 tors. eta vs tors. theta energy: -142.062 Dist. restrs. and SS energy: 8.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -1604.876744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.876744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.888647 (E_RNA) where: Base-Base interactions energy: -1161.662 where: short stacking energy: -460.223 Base-Backbone interact. energy: -1.167 local terms energy: -457.059871 where: bonds (distance) C4'-P energy: -75.637 bonds (distance) P-C4' energy: -81.367 flat angles C4'-P-C4' energy: -89.050 flat angles P-C4'-P energy: -64.865 tors. eta vs tors. theta energy: -146.141 Dist. restrs. and SS energy: 15.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -2107.448261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.448261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.641892 (E_RNA) where: Base-Base interactions energy: -1500.662 where: short stacking energy: -622.989 Base-Backbone interact. energy: 0.578 local terms energy: -614.558037 where: bonds (distance) C4'-P energy: -105.575 bonds (distance) P-C4' energy: -108.955 flat angles C4'-P-C4' energy: -126.206 flat angles P-C4'-P energy: -80.325 tors. eta vs tors. theta energy: -193.497 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -2100.720485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.720485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.378671 (E_RNA) where: Base-Base interactions energy: -1477.825 where: short stacking energy: -598.111 Base-Backbone interact. energy: -1.841 local terms energy: -625.712031 where: bonds (distance) C4'-P energy: -103.941 bonds (distance) P-C4' energy: -107.674 flat angles C4'-P-C4' energy: -124.790 flat angles P-C4'-P energy: -100.287 tors. eta vs tors. theta energy: -189.019 Dist. restrs. and SS energy: 4.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -2028.337112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.337112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.332701 (E_RNA) where: Base-Base interactions energy: -1452.479 where: short stacking energy: -585.862 Base-Backbone interact. energy: -0.622 local terms energy: -581.232311 where: bonds (distance) C4'-P energy: -102.483 bonds (distance) P-C4' energy: -94.833 flat angles C4'-P-C4' energy: -121.527 flat angles P-C4'-P energy: -75.617 tors. eta vs tors. theta energy: -186.772 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1979.350323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.350323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.709336 (E_RNA) where: Base-Base interactions energy: -1423.532 where: short stacking energy: -596.342 Base-Backbone interact. energy: -0.163 local terms energy: -560.013400 where: bonds (distance) C4'-P energy: -73.994 bonds (distance) P-C4' energy: -103.740 flat angles C4'-P-C4' energy: -114.970 flat angles P-C4'-P energy: -84.508 tors. eta vs tors. theta energy: -182.802 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -1911.248043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.248043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.306668 (E_RNA) where: Base-Base interactions energy: -1358.128 where: short stacking energy: -539.142 Base-Backbone interact. energy: -2.394 local terms energy: -556.784984 where: bonds (distance) C4'-P energy: -105.347 bonds (distance) P-C4' energy: -93.850 flat angles C4'-P-C4' energy: -111.677 flat angles P-C4'-P energy: -75.888 tors. eta vs tors. theta energy: -170.023 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1870.960414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.960414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.494272 (E_RNA) where: Base-Base interactions energy: -1324.525 where: short stacking energy: -542.316 Base-Backbone interact. energy: -1.298 local terms energy: -550.671117 where: bonds (distance) C4'-P energy: -84.376 bonds (distance) P-C4' energy: -100.182 flat angles C4'-P-C4' energy: -122.947 flat angles P-C4'-P energy: -70.042 tors. eta vs tors. theta energy: -173.125 Dist. restrs. and SS energy: 5.534 (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: 203 Temperature: 1.200000 Total energy: -1842.905188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.905188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.550702 (E_RNA) where: Base-Base interactions energy: -1311.978 where: short stacking energy: -532.991 Base-Backbone interact. energy: -0.770 local terms energy: -536.802360 where: bonds (distance) C4'-P energy: -79.671 bonds (distance) P-C4' energy: -99.978 flat angles C4'-P-C4' energy: -112.582 flat angles P-C4'-P energy: -73.131 tors. eta vs tors. theta energy: -171.440 Dist. restrs. and SS energy: 6.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -1712.949225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.949225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.345602 (E_RNA) where: Base-Base interactions energy: -1234.090 where: short stacking energy: -483.546 Base-Backbone interact. energy: -1.537 local terms energy: -485.719174 where: bonds (distance) C4'-P energy: -84.825 bonds (distance) P-C4' energy: -85.540 flat angles C4'-P-C4' energy: -114.630 flat angles P-C4'-P energy: -57.968 tors. eta vs tors. theta energy: -142.755 Dist. restrs. and SS energy: 8.396 (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: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -1695.786690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.786690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.231533 (E_RNA) where: Base-Base interactions energy: -1206.898 where: short stacking energy: -487.833 Base-Backbone interact. energy: -1.917 local terms energy: -493.416078 where: bonds (distance) C4'-P energy: -89.077 bonds (distance) P-C4' energy: -86.550 flat angles C4'-P-C4' energy: -99.880 flat angles P-C4'-P energy: -63.945 tors. eta vs tors. theta energy: -153.964 Dist. restrs. and SS energy: 6.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -1581.252959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1581.252959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.972632 (E_RNA) where: Base-Base interactions energy: -1137.578 where: short stacking energy: -447.642 Base-Backbone interact. energy: -0.894 local terms energy: -457.500629 where: bonds (distance) C4'-P energy: -69.908 bonds (distance) P-C4' energy: -77.497 flat angles C4'-P-C4' energy: -98.266 flat angles P-C4'-P energy: -70.928 tors. eta vs tors. theta energy: -140.902 Dist. restrs. and SS energy: 14.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -2111.830743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.830743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.178740 (E_RNA) where: Base-Base interactions energy: -1497.797 where: short stacking energy: -602.546 Base-Backbone interact. energy: -0.980 local terms energy: -617.401466 where: bonds (distance) C4'-P energy: -104.355 bonds (distance) P-C4' energy: -103.496 flat angles C4'-P-C4' energy: -127.985 flat angles P-C4'-P energy: -86.447 tors. eta vs tors. theta energy: -195.118 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -2072.433232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.433232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.363299 (E_RNA) where: Base-Base interactions energy: -1473.424 where: short stacking energy: -591.803 Base-Backbone interact. energy: -0.163 local terms energy: -603.775467 where: bonds (distance) C4'-P energy: -98.424 bonds (distance) P-C4' energy: -104.754 flat angles C4'-P-C4' energy: -125.087 flat angles P-C4'-P energy: -84.017 tors. eta vs tors. theta energy: -191.493 Dist. restrs. and SS energy: 4.930 (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: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -2018.519951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.519951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.002714 (E_RNA) where: Base-Base interactions energy: -1454.448 where: short stacking energy: -597.541 Base-Backbone interact. energy: -1.362 local terms energy: -569.192934 where: bonds (distance) C4'-P energy: -87.775 bonds (distance) P-C4' energy: -91.256 flat angles C4'-P-C4' energy: -113.399 flat angles P-C4'-P energy: -86.992 tors. eta vs tors. theta energy: -189.771 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: 4, replica: 1 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1962.850441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.850441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.963002 (E_RNA) where: Base-Base interactions energy: -1393.683 where: short stacking energy: -567.116 Base-Backbone interact. energy: -0.240 local terms energy: -575.039864 where: bonds (distance) C4'-P energy: -92.633 bonds (distance) P-C4' energy: -99.216 flat angles C4'-P-C4' energy: -116.647 flat angles P-C4'-P energy: -88.347 tors. eta vs tors. theta energy: -178.198 Dist. restrs. and SS energy: 6.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1896.906770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.906770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.746198 (E_RNA) where: Base-Base interactions energy: -1346.562 where: short stacking energy: -542.553 Base-Backbone interact. energy: -0.074 local terms energy: -555.109750 where: bonds (distance) C4'-P energy: -88.898 bonds (distance) P-C4' energy: -96.876 flat angles C4'-P-C4' energy: -107.834 flat angles P-C4'-P energy: -83.952 tors. eta vs tors. theta energy: -177.550 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1881.705487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.705487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.587140 (E_RNA) where: Base-Base interactions energy: -1346.112 where: short stacking energy: -545.518 Base-Backbone interact. energy: 1.249 local terms energy: -540.723292 where: bonds (distance) C4'-P energy: -88.393 bonds (distance) P-C4' energy: -92.401 flat angles C4'-P-C4' energy: -104.490 flat angles P-C4'-P energy: -72.565 tors. eta vs tors. theta energy: -182.875 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: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -1836.538300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.538300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.970510 (E_RNA) where: Base-Base interactions energy: -1330.342 where: short stacking energy: -548.717 Base-Backbone interact. energy: 0.075 local terms energy: -511.703096 where: bonds (distance) C4'-P energy: -85.315 bonds (distance) P-C4' energy: -87.115 flat angles C4'-P-C4' energy: -112.733 flat angles P-C4'-P energy: -63.651 tors. eta vs tors. theta energy: -162.888 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -1733.821505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.821505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.629962 (E_RNA) where: Base-Base interactions energy: -1281.359 where: short stacking energy: -509.949 Base-Backbone interact. energy: -0.521 local terms energy: -458.749902 where: bonds (distance) C4'-P energy: -80.833 bonds (distance) P-C4' energy: -78.265 flat angles C4'-P-C4' energy: -92.212 flat angles P-C4'-P energy: -57.651 tors. eta vs tors. theta energy: -149.789 Dist. restrs. and SS energy: 6.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -1714.863444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.863444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.177005 (E_RNA) where: Base-Base interactions energy: -1247.552 where: short stacking energy: -496.696 Base-Backbone interact. energy: -3.446 local terms energy: -469.178263 where: bonds (distance) C4'-P energy: -81.915 bonds (distance) P-C4' energy: -88.318 flat angles C4'-P-C4' energy: -97.154 flat angles P-C4'-P energy: -53.393 tors. eta vs tors. theta energy: -148.398 Dist. restrs. and SS energy: 5.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -1608.961330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.961330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.501254 (E_RNA) where: Base-Base interactions energy: -1177.809 where: short stacking energy: -469.450 Base-Backbone interact. energy: -1.027 local terms energy: -439.664597 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -62.130 flat angles C4'-P-C4' energy: -105.887 flat angles P-C4'-P energy: -66.569 tors. eta vs tors. theta energy: -143.485 Dist. restrs. and SS energy: 9.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -2114.483640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.483640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.681348 (E_RNA) where: Base-Base interactions energy: -1514.599 where: short stacking energy: -601.959 Base-Backbone interact. energy: -0.900 local terms energy: -602.182325 where: bonds (distance) C4'-P energy: -96.866 bonds (distance) P-C4' energy: -109.516 flat angles C4'-P-C4' energy: -122.532 flat angles P-C4'-P energy: -87.213 tors. eta vs tors. theta energy: -186.056 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -2069.375122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.375122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.886425 (E_RNA) where: Base-Base interactions energy: -1471.961 where: short stacking energy: -604.342 Base-Backbone interact. energy: 0.109 local terms energy: -605.034486 where: bonds (distance) C4'-P energy: -100.495 bonds (distance) P-C4' energy: -105.340 flat angles C4'-P-C4' energy: -123.493 flat angles P-C4'-P energy: -83.847 tors. eta vs tors. theta energy: -191.859 Dist. restrs. and SS energy: 7.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -2021.958963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.958963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.236794 (E_RNA) where: Base-Base interactions energy: -1430.160 where: short stacking energy: -571.550 Base-Backbone interact. energy: -0.549 local terms energy: -597.527816 where: bonds (distance) C4'-P energy: -90.833 bonds (distance) P-C4' energy: -106.849 flat angles C4'-P-C4' energy: -123.039 flat angles P-C4'-P energy: -91.461 tors. eta vs tors. theta energy: -185.346 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1987.673488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.673488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.745126 (E_RNA) where: Base-Base interactions energy: -1407.723 where: short stacking energy: -569.981 Base-Backbone interact. energy: 0.322 local terms energy: -586.343726 where: bonds (distance) C4'-P energy: -104.285 bonds (distance) P-C4' energy: -108.360 flat angles C4'-P-C4' energy: -115.541 flat angles P-C4'-P energy: -77.269 tors. eta vs tors. theta energy: -180.889 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -1939.080060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.080060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.693921 (E_RNA) where: Base-Base interactions energy: -1402.640 where: short stacking energy: -557.960 Base-Backbone interact. energy: -1.276 local terms energy: -541.778092 where: bonds (distance) C4'-P energy: -92.734 bonds (distance) P-C4' energy: -89.693 flat angles C4'-P-C4' energy: -112.476 flat angles P-C4'-P energy: -72.061 tors. eta vs tors. theta energy: -174.814 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -1877.143561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.143561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.521362 (E_RNA) where: Base-Base interactions energy: -1340.594 where: short stacking energy: -543.122 Base-Backbone interact. energy: 0.792 local terms energy: -542.718583 where: bonds (distance) C4'-P energy: -92.497 bonds (distance) P-C4' energy: -86.821 flat angles C4'-P-C4' energy: -112.137 flat angles P-C4'-P energy: -76.217 tors. eta vs tors. theta energy: -175.046 Dist. restrs. and SS energy: 5.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -1834.994939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.994939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.770428 (E_RNA) where: Base-Base interactions energy: -1332.402 where: short stacking energy: -543.456 Base-Backbone interact. energy: 1.882 local terms energy: -510.250619 where: bonds (distance) C4'-P energy: -84.246 bonds (distance) P-C4' energy: -70.317 flat angles C4'-P-C4' energy: -109.004 flat angles P-C4'-P energy: -75.091 tors. eta vs tors. theta energy: -171.592 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -1762.465327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.465327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.088939 (E_RNA) where: Base-Base interactions energy: -1286.270 where: short stacking energy: -512.289 Base-Backbone interact. energy: -2.992 local terms energy: -481.826156 where: bonds (distance) C4'-P energy: -87.399 bonds (distance) P-C4' energy: -66.822 flat angles C4'-P-C4' energy: -115.838 flat angles P-C4'-P energy: -56.868 tors. eta vs tors. theta energy: -154.898 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -1657.234294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1657.234294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1670.086570 (E_RNA) where: Base-Base interactions energy: -1176.730 where: short stacking energy: -467.937 Base-Backbone interact. energy: 1.374 local terms energy: -494.730285 where: bonds (distance) C4'-P energy: -76.206 bonds (distance) P-C4' energy: -103.845 flat angles C4'-P-C4' energy: -104.959 flat angles P-C4'-P energy: -70.904 tors. eta vs tors. theta energy: -138.817 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -1546.227548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.227548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1572.161071 (E_RNA) where: Base-Base interactions energy: -1138.883 where: short stacking energy: -450.718 Base-Backbone interact. energy: 0.913 local terms energy: -434.191295 where: bonds (distance) C4'-P energy: -85.589 bonds (distance) P-C4' energy: -72.876 flat angles C4'-P-C4' energy: -87.704 flat angles P-C4'-P energy: -57.181 tors. eta vs tors. theta energy: -130.841 Dist. restrs. and SS energy: 25.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -2109.555238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.555238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.797932 (E_RNA) where: Base-Base interactions energy: -1508.554 where: short stacking energy: -589.613 Base-Backbone interact. energy: -1.694 local terms energy: -603.549942 where: bonds (distance) C4'-P energy: -107.900 bonds (distance) P-C4' energy: -105.377 flat angles C4'-P-C4' energy: -123.759 flat angles P-C4'-P energy: -83.085 tors. eta vs tors. theta energy: -183.430 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: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -2112.223970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.223970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.572024 (E_RNA) where: Base-Base interactions energy: -1486.826 where: short stacking energy: -618.796 Base-Backbone interact. energy: -0.008 local terms energy: -633.738377 where: bonds (distance) C4'-P energy: -110.453 bonds (distance) P-C4' energy: -120.220 flat angles C4'-P-C4' energy: -123.127 flat angles P-C4'-P energy: -90.599 tors. eta vs tors. theta energy: -189.339 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1990.633305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.633305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.573146 (E_RNA) where: Base-Base interactions energy: -1404.091 where: short stacking energy: -588.396 Base-Backbone interact. energy: -1.799 local terms energy: -590.683431 where: bonds (distance) C4'-P energy: -100.146 bonds (distance) P-C4' energy: -105.094 flat angles C4'-P-C4' energy: -119.307 flat angles P-C4'-P energy: -85.009 tors. eta vs tors. theta energy: -181.127 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1986.949902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.949902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.234140 (E_RNA) where: Base-Base interactions energy: -1400.177 where: short stacking energy: -575.521 Base-Backbone interact. energy: -1.476 local terms energy: -591.581486 where: bonds (distance) C4'-P energy: -103.486 bonds (distance) P-C4' energy: -93.962 flat angles C4'-P-C4' energy: -120.430 flat angles P-C4'-P energy: -85.501 tors. eta vs tors. theta energy: -188.202 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: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1912.208286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.208286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.251013 (E_RNA) where: Base-Base interactions energy: -1408.232 where: short stacking energy: -556.984 Base-Backbone interact. energy: -1.283 local terms energy: -507.735819 where: bonds (distance) C4'-P energy: -75.667 bonds (distance) P-C4' energy: -77.234 flat angles C4'-P-C4' energy: -111.241 flat angles P-C4'-P energy: -69.682 tors. eta vs tors. theta energy: -173.912 Dist. restrs. and SS energy: 5.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1865.582931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.582931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.770494 (E_RNA) where: Base-Base interactions energy: -1313.548 where: short stacking energy: -539.815 Base-Backbone interact. energy: -1.037 local terms energy: -556.186198 where: bonds (distance) C4'-P energy: -93.822 bonds (distance) P-C4' energy: -102.067 flat angles C4'-P-C4' energy: -111.489 flat angles P-C4'-P energy: -75.238 tors. eta vs tors. theta energy: -173.571 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: 7, replica: 9 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -1829.609683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.609683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.844517 (E_RNA) where: Base-Base interactions energy: -1326.407 where: short stacking energy: -542.878 Base-Backbone interact. energy: 1.688 local terms energy: -510.125073 where: bonds (distance) C4'-P energy: -92.376 bonds (distance) P-C4' energy: -76.011 flat angles C4'-P-C4' energy: -112.227 flat angles P-C4'-P energy: -62.607 tors. eta vs tors. theta energy: -166.903 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -1729.156178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.156178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.040358 (E_RNA) where: Base-Base interactions energy: -1255.507 where: short stacking energy: -486.804 Base-Backbone interact. energy: 1.215 local terms energy: -482.747896 where: bonds (distance) C4'-P energy: -95.940 bonds (distance) P-C4' energy: -70.661 flat angles C4'-P-C4' energy: -101.066 flat angles P-C4'-P energy: -69.855 tors. eta vs tors. theta energy: -145.226 Dist. restrs. and SS energy: 7.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -1705.140119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.140119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.899130 (E_RNA) where: Base-Base interactions energy: -1221.196 where: short stacking energy: -497.275 Base-Backbone interact. energy: 2.790 local terms energy: -495.492988 where: bonds (distance) C4'-P energy: -83.565 bonds (distance) P-C4' energy: -90.833 flat angles C4'-P-C4' energy: -100.790 flat angles P-C4'-P energy: -48.984 tors. eta vs tors. theta energy: -171.322 Dist. restrs. and SS energy: 8.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -1593.241188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1593.241188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.151816 (E_RNA) where: Base-Base interactions energy: -1159.313 where: short stacking energy: -461.912 Base-Backbone interact. energy: 0.303 local terms energy: -451.141820 where: bonds (distance) C4'-P energy: -94.577 bonds (distance) P-C4' energy: -58.229 flat angles C4'-P-C4' energy: -94.350 flat angles P-C4'-P energy: -67.717 tors. eta vs tors. theta energy: -136.269 Dist. restrs. and SS energy: 16.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -2112.460449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.460449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.539291 (E_RNA) where: Base-Base interactions energy: -1507.585 where: short stacking energy: -612.771 Base-Backbone interact. energy: 1.453 local terms energy: -610.407466 where: bonds (distance) C4'-P energy: -99.214 bonds (distance) P-C4' energy: -106.119 flat angles C4'-P-C4' energy: -123.581 flat angles P-C4'-P energy: -88.921 tors. eta vs tors. theta energy: -192.572 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -2079.594403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.594403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.881898 (E_RNA) where: Base-Base interactions energy: -1488.686 where: short stacking energy: -606.916 Base-Backbone interact. energy: -1.036 local terms energy: -596.160105 where: bonds (distance) C4'-P energy: -102.837 bonds (distance) P-C4' energy: -103.653 flat angles C4'-P-C4' energy: -122.477 flat angles P-C4'-P energy: -82.601 tors. eta vs tors. theta energy: -184.592 Dist. restrs. and SS energy: 6.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1979.991527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.991527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.684871 (E_RNA) where: Base-Base interactions energy: -1405.102 where: short stacking energy: -572.695 Base-Backbone interact. energy: 2.661 local terms energy: -582.243452 where: bonds (distance) C4'-P energy: -99.607 bonds (distance) P-C4' energy: -107.102 flat angles C4'-P-C4' energy: -116.959 flat angles P-C4'-P energy: -83.791 tors. eta vs tors. theta energy: -174.784 Dist. restrs. and SS energy: 4.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1991.737004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.737004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.166574 (E_RNA) where: Base-Base interactions energy: -1419.142 where: short stacking energy: -588.690 Base-Backbone interact. energy: 1.516 local terms energy: -578.541455 where: bonds (distance) C4'-P energy: -104.874 bonds (distance) P-C4' energy: -94.866 flat angles C4'-P-C4' energy: -115.330 flat angles P-C4'-P energy: -78.506 tors. eta vs tors. theta energy: -184.966 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: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1951.635506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.635506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.975490 (E_RNA) where: Base-Base interactions energy: -1408.598 where: short stacking energy: -581.152 Base-Backbone interact. energy: -1.079 local terms energy: -547.298373 where: bonds (distance) C4'-P energy: -93.405 bonds (distance) P-C4' energy: -84.222 flat angles C4'-P-C4' energy: -116.777 flat angles P-C4'-P energy: -65.485 tors. eta vs tors. theta energy: -187.409 Dist. restrs. and SS energy: 5.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -1867.466576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.466576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.784749 (E_RNA) where: Base-Base interactions energy: -1346.127 where: short stacking energy: -538.294 Base-Backbone interact. energy: -0.909 local terms energy: -525.748646 where: bonds (distance) C4'-P energy: -85.999 bonds (distance) P-C4' energy: -87.461 flat angles C4'-P-C4' energy: -105.520 flat angles P-C4'-P energy: -74.632 tors. eta vs tors. theta energy: -172.137 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -1851.533778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.533778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.510080 (E_RNA) where: Base-Base interactions energy: -1342.067 where: short stacking energy: -536.844 Base-Backbone interact. energy: -1.220 local terms energy: -514.223911 where: bonds (distance) C4'-P energy: -84.251 bonds (distance) P-C4' energy: -81.195 flat angles C4'-P-C4' energy: -109.066 flat angles P-C4'-P energy: -70.156 tors. eta vs tors. theta energy: -169.556 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -1710.326171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.326171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.979877 (E_RNA) where: Base-Base interactions energy: -1228.108 where: short stacking energy: -479.841 Base-Backbone interact. energy: -0.498 local terms energy: -491.374765 where: bonds (distance) C4'-P energy: -80.513 bonds (distance) P-C4' energy: -93.206 flat angles C4'-P-C4' energy: -101.445 flat angles P-C4'-P energy: -72.239 tors. eta vs tors. theta energy: -143.972 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -1742.878471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.878471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.767664 (E_RNA) where: Base-Base interactions energy: -1233.082 where: short stacking energy: -501.702 Base-Backbone interact. energy: -1.118 local terms energy: -520.567684 where: bonds (distance) C4'-P energy: -84.347 bonds (distance) P-C4' energy: -80.630 flat angles C4'-P-C4' energy: -115.325 flat angles P-C4'-P energy: -77.200 tors. eta vs tors. theta energy: -163.065 Dist. restrs. and SS energy: 11.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -1573.495421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1573.495421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.162406 (E_RNA) where: Base-Base interactions energy: -1154.293 where: short stacking energy: -458.921 Base-Backbone interact. energy: -0.102 local terms energy: -438.767388 where: bonds (distance) C4'-P energy: -76.334 bonds (distance) P-C4' energy: -76.435 flat angles C4'-P-C4' energy: -91.297 flat angles P-C4'-P energy: -57.114 tors. eta vs tors. theta energy: -137.586 Dist. restrs. and SS energy: 19.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -2124.028152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.028152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.465110 (E_RNA) where: Base-Base interactions energy: -1511.840 where: short stacking energy: -618.475 Base-Backbone interact. energy: 1.189 local terms energy: -616.813363 where: bonds (distance) C4'-P energy: -104.719 bonds (distance) P-C4' energy: -104.389 flat angles C4'-P-C4' energy: -128.046 flat angles P-C4'-P energy: -89.425 tors. eta vs tors. theta energy: -190.234 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -2052.494591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.494591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.569629 (E_RNA) where: Base-Base interactions energy: -1464.509 where: short stacking energy: -603.845 Base-Backbone interact. energy: -1.128 local terms energy: -592.933180 where: bonds (distance) C4'-P energy: -104.899 bonds (distance) P-C4' energy: -99.209 flat angles C4'-P-C4' energy: -115.882 flat angles P-C4'-P energy: -83.718 tors. eta vs tors. theta energy: -189.226 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -2032.108550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.108550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.438664 (E_RNA) where: Base-Base interactions energy: -1451.701 where: short stacking energy: -588.488 Base-Backbone interact. energy: 1.431 local terms energy: -587.169416 where: bonds (distance) C4'-P energy: -88.977 bonds (distance) P-C4' energy: -98.646 flat angles C4'-P-C4' energy: -121.469 flat angles P-C4'-P energy: -90.061 tors. eta vs tors. theta energy: -188.016 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1969.323026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.323026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.843015 (E_RNA) where: Base-Base interactions energy: -1417.906 where: short stacking energy: -570.926 Base-Backbone interact. energy: -1.168 local terms energy: -554.768936 where: bonds (distance) C4'-P energy: -75.683 bonds (distance) P-C4' energy: -111.117 flat angles C4'-P-C4' energy: -121.557 flat angles P-C4'-P energy: -73.111 tors. eta vs tors. theta energy: -173.301 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: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1943.563340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.563340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.159660 (E_RNA) where: Base-Base interactions energy: -1413.487 where: short stacking energy: -583.606 Base-Backbone interact. energy: -0.289 local terms energy: -535.383720 where: bonds (distance) C4'-P energy: -82.903 bonds (distance) P-C4' energy: -74.844 flat angles C4'-P-C4' energy: -120.037 flat angles P-C4'-P energy: -76.831 tors. eta vs tors. theta energy: -180.769 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -1891.968901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.968901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.289046 (E_RNA) where: Base-Base interactions energy: -1368.518 where: short stacking energy: -557.352 Base-Backbone interact. energy: -1.129 local terms energy: -531.642371 where: bonds (distance) C4'-P energy: -77.337 bonds (distance) P-C4' energy: -94.640 flat angles C4'-P-C4' energy: -108.023 flat angles P-C4'-P energy: -68.078 tors. eta vs tors. theta energy: -183.564 Dist. restrs. and SS energy: 9.320 (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: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -1847.262667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.262667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.097403 (E_RNA) where: Base-Base interactions energy: -1325.937 where: short stacking energy: -539.573 Base-Backbone interact. energy: -1.331 local terms energy: -527.829144 where: bonds (distance) C4'-P energy: -83.349 bonds (distance) P-C4' energy: -96.945 flat angles C4'-P-C4' energy: -110.472 flat angles P-C4'-P energy: -72.696 tors. eta vs tors. theta energy: -164.367 Dist. restrs. and SS energy: 7.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -1715.236548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.236548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.865731 (E_RNA) where: Base-Base interactions energy: -1220.681 where: short stacking energy: -468.031 Base-Backbone interact. energy: -1.475 local terms energy: -507.710266 where: bonds (distance) C4'-P energy: -84.649 bonds (distance) P-C4' energy: -98.071 flat angles C4'-P-C4' energy: -95.697 flat angles P-C4'-P energy: -79.952 tors. eta vs tors. theta energy: -149.341 Dist. restrs. and SS energy: 14.629 (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: 208 Temperature: 1.300000 Total energy: -1726.616175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.616175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.903292 (E_RNA) where: Base-Base interactions energy: -1242.632 where: short stacking energy: -515.708 Base-Backbone interact. energy: 0.820 local terms energy: -501.090906 where: bonds (distance) C4'-P energy: -72.638 bonds (distance) P-C4' energy: -85.492 flat angles C4'-P-C4' energy: -105.416 flat angles P-C4'-P energy: -75.681 tors. eta vs tors. theta energy: -161.864 Dist. restrs. and SS energy: 16.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -1594.895259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.895259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.886098 (E_RNA) where: Base-Base interactions energy: -1183.274 where: short stacking energy: -478.335 Base-Backbone interact. energy: 0.613 local terms energy: -429.225597 where: bonds (distance) C4'-P energy: -57.981 bonds (distance) P-C4' energy: -73.310 flat angles C4'-P-C4' energy: -100.141 flat angles P-C4'-P energy: -60.122 tors. eta vs tors. theta energy: -137.672 Dist. restrs. and SS energy: 16.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -2116.737238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.737238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.623412 (E_RNA) where: Base-Base interactions energy: -1513.347 where: short stacking energy: -610.201 Base-Backbone interact. energy: 0.937 local terms energy: -609.213458 where: bonds (distance) C4'-P energy: -94.137 bonds (distance) P-C4' energy: -108.986 flat angles C4'-P-C4' energy: -127.747 flat angles P-C4'-P energy: -90.007 tors. eta vs tors. theta energy: -188.337 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -2100.516812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.516812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.022274 (E_RNA) where: Base-Base interactions energy: -1489.591 where: short stacking energy: -629.915 Base-Backbone interact. energy: -0.124 local terms energy: -619.306886 where: bonds (distance) C4'-P energy: -98.350 bonds (distance) P-C4' energy: -112.209 flat angles C4'-P-C4' energy: -131.717 flat angles P-C4'-P energy: -81.243 tors. eta vs tors. theta energy: -195.788 Dist. restrs. and SS energy: 8.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -2008.121365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.121365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.214466 (E_RNA) where: Base-Base interactions energy: -1430.791 where: short stacking energy: -580.390 Base-Backbone interact. energy: 0.114 local terms energy: -583.537482 where: bonds (distance) C4'-P energy: -97.364 bonds (distance) P-C4' energy: -91.073 flat angles C4'-P-C4' energy: -124.908 flat angles P-C4'-P energy: -87.602 tors. eta vs tors. theta energy: -182.590 Dist. restrs. and SS energy: 6.093 (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: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1948.527815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.527815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.447642 (E_RNA) where: Base-Base interactions energy: -1399.119 where: short stacking energy: -574.905 Base-Backbone interact. energy: 0.161 local terms energy: -553.488956 where: bonds (distance) C4'-P energy: -96.903 bonds (distance) P-C4' energy: -82.785 flat angles C4'-P-C4' energy: -116.034 flat angles P-C4'-P energy: -79.029 tors. eta vs tors. theta energy: -178.737 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: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1932.610900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.610900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.402337 (E_RNA) where: Base-Base interactions energy: -1390.933 where: short stacking energy: -569.665 Base-Backbone interact. energy: 0.580 local terms energy: -549.049476 where: bonds (distance) C4'-P energy: -82.288 bonds (distance) P-C4' energy: -88.684 flat angles C4'-P-C4' energy: -116.269 flat angles P-C4'-P energy: -77.519 tors. eta vs tors. theta energy: -184.289 Dist. restrs. and SS energy: 6.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -1864.827314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.827314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.655046 (E_RNA) where: Base-Base interactions energy: -1355.650 where: short stacking energy: -557.753 Base-Backbone interact. energy: -0.356 local terms energy: -513.648342 where: bonds (distance) C4'-P energy: -90.061 bonds (distance) P-C4' energy: -86.274 flat angles C4'-P-C4' energy: -103.788 flat angles P-C4'-P energy: -63.545 tors. eta vs tors. theta energy: -169.980 Dist. restrs. and SS energy: 4.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -1851.371880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.371880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.223472 (E_RNA) where: Base-Base interactions energy: -1321.498 where: short stacking energy: -538.859 Base-Backbone interact. energy: 1.150 local terms energy: -538.875144 where: bonds (distance) C4'-P energy: -85.263 bonds (distance) P-C4' energy: -104.306 flat angles C4'-P-C4' energy: -106.587 flat angles P-C4'-P energy: -70.899 tors. eta vs tors. theta energy: -171.821 Dist. restrs. and SS energy: 7.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -1747.148594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.148594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.879510 (E_RNA) where: Base-Base interactions energy: -1233.452 where: short stacking energy: -481.710 Base-Backbone interact. energy: -0.617 local terms energy: -519.810390 where: bonds (distance) C4'-P energy: -101.789 bonds (distance) P-C4' energy: -87.073 flat angles C4'-P-C4' energy: -104.939 flat angles P-C4'-P energy: -72.700 tors. eta vs tors. theta energy: -153.309 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: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -1648.971663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.971663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.654744 (E_RNA) where: Base-Base interactions energy: -1190.665 where: short stacking energy: -483.536 Base-Backbone interact. energy: -1.568 local terms energy: -467.421626 where: bonds (distance) C4'-P energy: -82.651 bonds (distance) P-C4' energy: -68.657 flat angles C4'-P-C4' energy: -97.401 flat angles P-C4'-P energy: -73.907 tors. eta vs tors. theta energy: -144.805 Dist. restrs. and SS energy: 10.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -1583.198488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.198488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.617283 (E_RNA) where: Base-Base interactions energy: -1152.702 where: short stacking energy: -433.189 Base-Backbone interact. energy: 0.722 local terms energy: -442.636856 where: bonds (distance) C4'-P energy: -81.296 bonds (distance) P-C4' energy: -86.414 flat angles C4'-P-C4' energy: -112.823 flat angles P-C4'-P energy: -31.029 tors. eta vs tors. theta energy: -131.075 Dist. restrs. and SS energy: 11.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -2106.198836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.198836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.723033 (E_RNA) where: Base-Base interactions energy: -1499.539 where: short stacking energy: -608.558 Base-Backbone interact. energy: -1.456 local terms energy: -610.728458 where: bonds (distance) C4'-P energy: -91.088 bonds (distance) P-C4' energy: -107.012 flat angles C4'-P-C4' energy: -130.561 flat angles P-C4'-P energy: -90.745 tors. eta vs tors. theta energy: -191.323 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -2078.657272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.657272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.202515 (E_RNA) where: Base-Base interactions energy: -1482.066 where: short stacking energy: -607.867 Base-Backbone interact. energy: -0.843 local terms energy: -600.293330 where: bonds (distance) C4'-P energy: -101.437 bonds (distance) P-C4' energy: -101.193 flat angles C4'-P-C4' energy: -125.763 flat angles P-C4'-P energy: -83.825 tors. eta vs tors. theta energy: -188.076 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -2028.417470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.417470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.034432 (E_RNA) where: Base-Base interactions energy: -1431.976 where: short stacking energy: -592.196 Base-Backbone interact. energy: -0.688 local terms energy: -602.369771 where: bonds (distance) C4'-P energy: -102.721 bonds (distance) P-C4' energy: -100.177 flat angles C4'-P-C4' energy: -127.145 flat angles P-C4'-P energy: -87.542 tors. eta vs tors. theta energy: -184.785 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -2003.058642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.058642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.110319 (E_RNA) where: Base-Base interactions energy: -1449.521 where: short stacking energy: -579.816 Base-Backbone interact. energy: -0.907 local terms energy: -555.681818 where: bonds (distance) C4'-P energy: -100.746 bonds (distance) P-C4' energy: -87.097 flat angles C4'-P-C4' energy: -102.801 flat angles P-C4'-P energy: -83.918 tors. eta vs tors. theta energy: -181.119 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: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1934.835722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.835722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.684237 (E_RNA) where: Base-Base interactions energy: -1388.949 where: short stacking energy: -574.434 Base-Backbone interact. energy: -1.019 local terms energy: -551.716659 where: bonds (distance) C4'-P energy: -86.499 bonds (distance) P-C4' energy: -92.290 flat angles C4'-P-C4' energy: -112.598 flat angles P-C4'-P energy: -80.255 tors. eta vs tors. theta energy: -180.076 Dist. restrs. and SS energy: 6.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -1860.645349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.645349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.293366 (E_RNA) where: Base-Base interactions energy: -1338.327 where: short stacking energy: -527.601 Base-Backbone interact. energy: 0.649 local terms energy: -528.615225 where: bonds (distance) C4'-P energy: -84.354 bonds (distance) P-C4' energy: -87.091 flat angles C4'-P-C4' energy: -106.816 flat angles P-C4'-P energy: -72.975 tors. eta vs tors. theta energy: -177.379 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -1845.401220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.401220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.634178 (E_RNA) where: Base-Base interactions energy: -1286.660 where: short stacking energy: -531.553 Base-Backbone interact. energy: -0.654 local terms energy: -564.319993 where: bonds (distance) C4'-P energy: -91.157 bonds (distance) P-C4' energy: -99.846 flat angles C4'-P-C4' energy: -121.626 flat angles P-C4'-P energy: -82.571 tors. eta vs tors. theta energy: -169.120 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -1762.694751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.694751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.141760 (E_RNA) where: Base-Base interactions energy: -1277.115 where: short stacking energy: -497.568 Base-Backbone interact. energy: -2.240 local terms energy: -492.787018 where: bonds (distance) C4'-P energy: -86.721 bonds (distance) P-C4' energy: -82.487 flat angles C4'-P-C4' energy: -98.237 flat angles P-C4'-P energy: -68.903 tors. eta vs tors. theta energy: -156.440 Dist. restrs. and SS energy: 9.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -1653.772189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.772189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.603926 (E_RNA) where: Base-Base interactions energy: -1205.095 where: short stacking energy: -459.417 Base-Backbone interact. energy: -1.045 local terms energy: -458.463521 where: bonds (distance) C4'-P energy: -72.955 bonds (distance) P-C4' energy: -75.722 flat angles C4'-P-C4' energy: -87.330 flat angles P-C4'-P energy: -78.314 tors. eta vs tors. theta energy: -144.142 Dist. restrs. and SS energy: 10.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -1563.859968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.859968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.252055 (E_RNA) where: Base-Base interactions energy: -1136.106 where: short stacking energy: -429.782 Base-Backbone interact. energy: -0.109 local terms energy: -446.036549 where: bonds (distance) C4'-P energy: -74.381 bonds (distance) P-C4' energy: -84.466 flat angles C4'-P-C4' energy: -95.672 flat angles P-C4'-P energy: -61.158 tors. eta vs tors. theta energy: -130.359 Dist. restrs. and SS energy: 18.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -2108.939208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.939208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.562299 (E_RNA) where: Base-Base interactions energy: -1511.327 where: short stacking energy: -621.649 Base-Backbone interact. energy: 0.903 local terms energy: -605.139064 where: bonds (distance) C4'-P energy: -94.790 bonds (distance) P-C4' energy: -105.065 flat angles C4'-P-C4' energy: -120.463 flat angles P-C4'-P energy: -95.356 tors. eta vs tors. theta energy: -189.465 Dist. restrs. and SS energy: 6.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -2053.422709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.422709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.959664 (E_RNA) where: Base-Base interactions energy: -1473.808 where: short stacking energy: -601.044 Base-Backbone interact. energy: -1.536 local terms energy: -582.615982 where: bonds (distance) C4'-P energy: -91.361 bonds (distance) P-C4' energy: -101.259 flat angles C4'-P-C4' energy: -122.823 flat angles P-C4'-P energy: -78.539 tors. eta vs tors. theta energy: -188.633 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: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -2046.086563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.086563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.378158 (E_RNA) where: Base-Base interactions energy: -1469.987 where: short stacking energy: -601.429 Base-Backbone interact. energy: -1.496 local terms energy: -577.895114 where: bonds (distance) C4'-P energy: -89.221 bonds (distance) P-C4' energy: -102.163 flat angles C4'-P-C4' energy: -117.298 flat angles P-C4'-P energy: -83.975 tors. eta vs tors. theta energy: -185.237 Dist. restrs. and SS energy: 3.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1966.365146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.365146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.623186 (E_RNA) where: Base-Base interactions energy: -1408.314 where: short stacking energy: -581.888 Base-Backbone interact. energy: 1.099 local terms energy: -565.408442 where: bonds (distance) C4'-P energy: -92.869 bonds (distance) P-C4' energy: -100.899 flat angles C4'-P-C4' energy: -116.503 flat angles P-C4'-P energy: -72.467 tors. eta vs tors. theta energy: -182.671 Dist. restrs. and SS energy: 6.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -1931.134938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.134938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.985289 (E_RNA) where: Base-Base interactions energy: -1403.506 where: short stacking energy: -580.676 Base-Backbone interact. energy: -0.127 local terms energy: -533.352235 where: bonds (distance) C4'-P energy: -85.513 bonds (distance) P-C4' energy: -86.676 flat angles C4'-P-C4' energy: -113.899 flat angles P-C4'-P energy: -69.108 tors. eta vs tors. theta energy: -178.157 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -1920.444696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.444696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.678533 (E_RNA) where: Base-Base interactions energy: -1357.889 where: short stacking energy: -570.960 Base-Backbone interact. energy: -1.710 local terms energy: -567.079314 where: bonds (distance) C4'-P energy: -96.363 bonds (distance) P-C4' energy: -95.418 flat angles C4'-P-C4' energy: -116.014 flat angles P-C4'-P energy: -80.194 tors. eta vs tors. theta energy: -179.091 Dist. restrs. and SS energy: 6.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -1842.055890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.055890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.675037 (E_RNA) where: Base-Base interactions energy: -1306.214 where: short stacking energy: -553.485 Base-Backbone interact. energy: 1.587 local terms energy: -544.047937 where: bonds (distance) C4'-P energy: -82.948 bonds (distance) P-C4' energy: -101.600 flat angles C4'-P-C4' energy: -107.833 flat angles P-C4'-P energy: -76.449 tors. eta vs tors. theta energy: -175.218 Dist. restrs. and SS energy: 6.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -1768.154178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.154178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1772.717696 (E_RNA) where: Base-Base interactions energy: -1286.299 where: short stacking energy: -514.139 Base-Backbone interact. energy: -1.204 local terms energy: -485.214635 where: bonds (distance) C4'-P energy: -82.631 bonds (distance) P-C4' energy: -69.745 flat angles C4'-P-C4' energy: -98.151 flat angles P-C4'-P energy: -70.277 tors. eta vs tors. theta energy: -164.411 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -1654.607482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.607482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.507301 (E_RNA) where: Base-Base interactions energy: -1197.708 where: short stacking energy: -460.235 Base-Backbone interact. energy: -0.899 local terms energy: -468.900218 where: bonds (distance) C4'-P energy: -77.559 bonds (distance) P-C4' energy: -84.002 flat angles C4'-P-C4' energy: -101.518 flat angles P-C4'-P energy: -65.701 tors. eta vs tors. theta energy: -140.121 Dist. restrs. and SS energy: 12.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -1583.080581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.080581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.195632 (E_RNA) where: Base-Base interactions energy: -1181.060 where: short stacking energy: -458.458 Base-Backbone interact. energy: 0.516 local terms energy: -414.651947 where: bonds (distance) C4'-P energy: -67.191 bonds (distance) P-C4' energy: -72.683 flat angles C4'-P-C4' energy: -87.411 flat angles P-C4'-P energy: -62.092 tors. eta vs tors. theta energy: -125.275 Dist. restrs. and SS energy: 12.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -2112.656153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.656153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.386061 (E_RNA) where: Base-Base interactions energy: -1490.827 where: short stacking energy: -611.701 Base-Backbone interact. energy: -0.765 local terms energy: -626.794824 where: bonds (distance) C4'-P energy: -107.713 bonds (distance) P-C4' energy: -110.435 flat angles C4'-P-C4' energy: -130.356 flat angles P-C4'-P energy: -87.499 tors. eta vs tors. theta energy: -190.792 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -2086.569299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.569299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.156251 (E_RNA) where: Base-Base interactions energy: -1485.849 where: short stacking energy: -619.056 Base-Backbone interact. energy: -1.452 local terms energy: -602.854482 where: bonds (distance) C4'-P energy: -100.087 bonds (distance) P-C4' energy: -101.028 flat angles C4'-P-C4' energy: -119.493 flat angles P-C4'-P energy: -88.037 tors. eta vs tors. theta energy: -194.210 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: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -2025.200332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.200332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.509995 (E_RNA) where: Base-Base interactions energy: -1432.679 where: short stacking energy: -597.246 Base-Backbone interact. energy: -2.570 local terms energy: -596.260879 where: bonds (distance) C4'-P energy: -93.595 bonds (distance) P-C4' energy: -102.507 flat angles C4'-P-C4' energy: -118.838 flat angles P-C4'-P energy: -88.652 tors. eta vs tors. theta energy: -192.668 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -2017.606442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.606442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.017293 (E_RNA) where: Base-Base interactions energy: -1430.116 where: short stacking energy: -584.854 Base-Backbone interact. energy: -1.539 local terms energy: -591.362473 where: bonds (distance) C4'-P energy: -91.694 bonds (distance) P-C4' energy: -94.886 flat angles C4'-P-C4' energy: -127.236 flat angles P-C4'-P energy: -91.289 tors. eta vs tors. theta energy: -186.258 Dist. restrs. and SS energy: 5.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1926.089211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.089211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.108912 (E_RNA) where: Base-Base interactions energy: -1363.804 where: short stacking energy: -587.485 Base-Backbone interact. energy: -1.276 local terms energy: -567.028319 where: bonds (distance) C4'-P energy: -99.749 bonds (distance) P-C4' energy: -88.112 flat angles C4'-P-C4' energy: -121.411 flat angles P-C4'-P energy: -78.364 tors. eta vs tors. theta energy: -179.392 Dist. restrs. and SS energy: 6.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -1893.776192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.776192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.234461 (E_RNA) where: Base-Base interactions energy: -1357.491 where: short stacking energy: -537.295 Base-Backbone interact. energy: 1.380 local terms energy: -542.123555 where: bonds (distance) C4'-P energy: -85.226 bonds (distance) P-C4' energy: -93.372 flat angles C4'-P-C4' energy: -103.848 flat angles P-C4'-P energy: -89.316 tors. eta vs tors. theta energy: -170.361 Dist. restrs. and SS energy: 4.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -1853.171228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.171228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.138125 (E_RNA) where: Base-Base interactions energy: -1356.037 where: short stacking energy: -567.428 Base-Backbone interact. energy: 3.436 local terms energy: -505.536802 where: bonds (distance) C4'-P energy: -91.219 bonds (distance) P-C4' energy: -82.204 flat angles C4'-P-C4' energy: -90.541 flat angles P-C4'-P energy: -68.344 tors. eta vs tors. theta energy: -173.229 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -1774.155913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.155913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.530256 (E_RNA) where: Base-Base interactions energy: -1269.040 where: short stacking energy: -517.881 Base-Backbone interact. energy: -1.017 local terms energy: -510.473511 where: bonds (distance) C4'-P energy: -82.778 bonds (distance) P-C4' energy: -93.299 flat angles C4'-P-C4' energy: -114.139 flat angles P-C4'-P energy: -51.269 tors. eta vs tors. theta energy: -168.988 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -1717.183234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.183234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.060427 (E_RNA) where: Base-Base interactions energy: -1220.662 where: short stacking energy: -478.656 Base-Backbone interact. energy: 1.431 local terms energy: -504.829658 where: bonds (distance) C4'-P energy: -82.119 bonds (distance) P-C4' energy: -81.823 flat angles C4'-P-C4' energy: -105.172 flat angles P-C4'-P energy: -76.662 tors. eta vs tors. theta energy: -159.054 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -1532.240758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.240758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.328851 (E_RNA) where: Base-Base interactions energy: -1110.126 where: short stacking energy: -417.377 Base-Backbone interact. energy: 3.674 local terms energy: -444.877335 where: bonds (distance) C4'-P energy: -88.074 bonds (distance) P-C4' energy: -79.005 flat angles C4'-P-C4' energy: -92.650 flat angles P-C4'-P energy: -55.161 tors. eta vs tors. theta energy: -129.987 Dist. restrs. and SS energy: 19.088 (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: 213 Temperature: 0.900000 Total energy: -2105.800137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.800137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.018283 (E_RNA) where: Base-Base interactions energy: -1500.065 where: short stacking energy: -627.063 Base-Backbone interact. energy: -0.533 local terms energy: -611.420493 where: bonds (distance) C4'-P energy: -108.113 bonds (distance) P-C4' energy: -110.319 flat angles C4'-P-C4' energy: -113.770 flat angles P-C4'-P energy: -87.337 tors. eta vs tors. theta energy: -191.882 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -2061.662866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.662866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.721112 (E_RNA) where: Base-Base interactions energy: -1468.747 where: short stacking energy: -591.346 Base-Backbone interact. energy: -0.882 local terms energy: -596.092362 where: bonds (distance) C4'-P energy: -96.563 bonds (distance) P-C4' energy: -112.343 flat angles C4'-P-C4' energy: -125.527 flat angles P-C4'-P energy: -71.558 tors. eta vs tors. theta energy: -190.102 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -2023.681677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.681677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.842588 (E_RNA) where: Base-Base interactions energy: -1429.178 where: short stacking energy: -574.832 Base-Backbone interact. energy: -1.015 local terms energy: -597.649502 where: bonds (distance) C4'-P energy: -106.237 bonds (distance) P-C4' energy: -91.079 flat angles C4'-P-C4' energy: -124.620 flat angles P-C4'-P energy: -89.188 tors. eta vs tors. theta energy: -186.524 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: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -2004.162727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.162727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.138173 (E_RNA) where: Base-Base interactions energy: -1419.901 where: short stacking energy: -576.920 Base-Backbone interact. energy: 0.768 local terms energy: -591.005779 where: bonds (distance) C4'-P energy: -102.104 bonds (distance) P-C4' energy: -112.999 flat angles C4'-P-C4' energy: -107.943 flat angles P-C4'-P energy: -80.497 tors. eta vs tors. theta energy: -187.463 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1905.085058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.085058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.372862 (E_RNA) where: Base-Base interactions energy: -1358.608 where: short stacking energy: -567.434 Base-Backbone interact. energy: -1.844 local terms energy: -549.920658 where: bonds (distance) C4'-P energy: -80.208 bonds (distance) P-C4' energy: -104.009 flat angles C4'-P-C4' energy: -111.717 flat angles P-C4'-P energy: -75.254 tors. eta vs tors. theta energy: -178.733 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -1863.441054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.441054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.689374 (E_RNA) where: Base-Base interactions energy: -1323.286 where: short stacking energy: -544.908 Base-Backbone interact. energy: -0.150 local terms energy: -545.252854 where: bonds (distance) C4'-P energy: -87.377 bonds (distance) P-C4' energy: -94.669 flat angles C4'-P-C4' energy: -113.723 flat angles P-C4'-P energy: -80.942 tors. eta vs tors. theta energy: -168.543 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -1835.075633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.075633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.315697 (E_RNA) where: Base-Base interactions energy: -1324.101 where: short stacking energy: -524.029 Base-Backbone interact. energy: -1.644 local terms energy: -517.570254 where: bonds (distance) C4'-P energy: -88.153 bonds (distance) P-C4' energy: -82.203 flat angles C4'-P-C4' energy: -103.958 flat angles P-C4'-P energy: -79.926 tors. eta vs tors. theta energy: -163.331 Dist. restrs. and SS energy: 8.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -1745.048887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.048887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.673747 (E_RNA) where: Base-Base interactions energy: -1272.847 where: short stacking energy: -505.654 Base-Backbone interact. energy: 8.141 local terms energy: -486.967976 where: bonds (distance) C4'-P energy: -69.800 bonds (distance) P-C4' energy: -93.936 flat angles C4'-P-C4' energy: -108.837 flat angles P-C4'-P energy: -66.296 tors. eta vs tors. theta energy: -148.099 Dist. restrs. and SS energy: 6.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -1705.308530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1705.308530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.820323 (E_RNA) where: Base-Base interactions energy: -1231.411 where: short stacking energy: -508.888 Base-Backbone interact. energy: -0.815 local terms energy: -480.594755 where: bonds (distance) C4'-P energy: -83.739 bonds (distance) P-C4' energy: -69.793 flat angles C4'-P-C4' energy: -98.195 flat angles P-C4'-P energy: -63.833 tors. eta vs tors. theta energy: -165.035 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -1506.739566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.739566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1526.296232 (E_RNA) where: Base-Base interactions energy: -1091.615 where: short stacking energy: -437.443 Base-Backbone interact. energy: 0.648 local terms energy: -435.329587 where: bonds (distance) C4'-P energy: -81.813 bonds (distance) P-C4' energy: -63.914 flat angles C4'-P-C4' energy: -89.305 flat angles P-C4'-P energy: -71.915 tors. eta vs tors. theta energy: -128.382 Dist. restrs. and SS energy: 19.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -2109.117344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.117344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.582255 (E_RNA) where: Base-Base interactions energy: -1508.659 where: short stacking energy: -617.667 Base-Backbone interact. energy: -1.987 local terms energy: -603.935551 where: bonds (distance) C4'-P energy: -96.194 bonds (distance) P-C4' energy: -112.731 flat angles C4'-P-C4' energy: -124.669 flat angles P-C4'-P energy: -79.178 tors. eta vs tors. theta energy: -191.163 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -2073.753892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.753892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.168091 (E_RNA) where: Base-Base interactions energy: -1467.559 where: short stacking energy: -604.679 Base-Backbone interact. energy: -0.223 local terms energy: -613.385415 where: bonds (distance) C4'-P energy: -105.326 bonds (distance) P-C4' energy: -100.655 flat angles C4'-P-C4' energy: -121.809 flat angles P-C4'-P energy: -98.420 tors. eta vs tors. theta energy: -187.176 Dist. restrs. and SS energy: 7.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -2026.137737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.137737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.455207 (E_RNA) where: Base-Base interactions energy: -1432.118 where: short stacking energy: -588.813 Base-Backbone interact. energy: -0.589 local terms energy: -597.748008 where: bonds (distance) C4'-P energy: -97.484 bonds (distance) P-C4' energy: -109.370 flat angles C4'-P-C4' energy: -125.257 flat angles P-C4'-P energy: -87.136 tors. eta vs tors. theta energy: -178.501 Dist. restrs. and SS energy: 4.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1990.704146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.704146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.401431 (E_RNA) where: Base-Base interactions energy: -1424.923 where: short stacking energy: -573.402 Base-Backbone interact. energy: 1.011 local terms energy: -571.489483 where: bonds (distance) C4'-P energy: -84.108 bonds (distance) P-C4' energy: -101.770 flat angles C4'-P-C4' energy: -121.054 flat angles P-C4'-P energy: -81.585 tors. eta vs tors. theta energy: -182.972 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1910.276709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.276709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1914.741877 (E_RNA) where: Base-Base interactions energy: -1351.368 where: short stacking energy: -552.975 Base-Backbone interact. energy: -0.647 local terms energy: -562.726767 where: bonds (distance) C4'-P energy: -100.624 bonds (distance) P-C4' energy: -94.846 flat angles C4'-P-C4' energy: -117.312 flat angles P-C4'-P energy: -79.137 tors. eta vs tors. theta energy: -170.808 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: 6, replica: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -1839.961771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.961771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.171088 (E_RNA) where: Base-Base interactions energy: -1308.918 where: short stacking energy: -531.762 Base-Backbone interact. energy: 1.340 local terms energy: -542.593586 where: bonds (distance) C4'-P energy: -91.842 bonds (distance) P-C4' energy: -84.266 flat angles C4'-P-C4' energy: -124.486 flat angles P-C4'-P energy: -74.211 tors. eta vs tors. theta energy: -167.789 Dist. restrs. and SS energy: 10.209 (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: 6 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -1746.349570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.349570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.330477 (E_RNA) where: Base-Base interactions energy: -1236.839 where: short stacking energy: -496.381 Base-Backbone interact. energy: -2.209 local terms energy: -513.283122 where: bonds (distance) C4'-P energy: -86.495 bonds (distance) P-C4' energy: -98.550 flat angles C4'-P-C4' energy: -102.896 flat angles P-C4'-P energy: -64.402 tors. eta vs tors. theta energy: -160.941 Dist. restrs. and SS energy: 5.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -1775.875875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.875875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.931190 (E_RNA) where: Base-Base interactions energy: -1283.716 where: short stacking energy: -518.829 Base-Backbone interact. energy: 1.705 local terms energy: -501.920085 where: bonds (distance) C4'-P energy: -88.553 bonds (distance) P-C4' energy: -84.175 flat angles C4'-P-C4' energy: -97.957 flat angles P-C4'-P energy: -70.662 tors. eta vs tors. theta energy: -160.574 Dist. restrs. and SS energy: 8.055 (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: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -1714.996973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.996973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.543344 (E_RNA) where: Base-Base interactions energy: -1247.823 where: short stacking energy: -516.513 Base-Backbone interact. energy: 1.102 local terms energy: -478.822181 where: bonds (distance) C4'-P energy: -71.999 bonds (distance) P-C4' energy: -74.883 flat angles C4'-P-C4' energy: -106.717 flat angles P-C4'-P energy: -67.902 tors. eta vs tors. theta energy: -157.322 Dist. restrs. and SS energy: 10.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -1509.434665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.434665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1530.559032 (E_RNA) where: Base-Base interactions energy: -1079.782 where: short stacking energy: -421.027 Base-Backbone interact. energy: -2.796 local terms energy: -447.981067 where: bonds (distance) C4'-P energy: -86.754 bonds (distance) P-C4' energy: -83.318 flat angles C4'-P-C4' energy: -95.751 flat angles P-C4'-P energy: -56.111 tors. eta vs tors. theta energy: -126.047 Dist. restrs. and SS energy: 21.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -2124.079147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.079147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2128.557142 (E_RNA) where: Base-Base interactions energy: -1523.187 where: short stacking energy: -636.093 Base-Backbone interact. energy: -0.537 local terms energy: -604.832971 where: bonds (distance) C4'-P energy: -101.645 bonds (distance) P-C4' energy: -108.449 flat angles C4'-P-C4' energy: -124.321 flat angles P-C4'-P energy: -80.636 tors. eta vs tors. theta energy: -189.782 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -2064.485181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.485181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.120166 (E_RNA) where: Base-Base interactions energy: -1451.832 where: short stacking energy: -603.893 Base-Backbone interact. energy: 0.908 local terms energy: -619.195907 where: bonds (distance) C4'-P energy: -108.234 bonds (distance) P-C4' energy: -116.079 flat angles C4'-P-C4' energy: -122.762 flat angles P-C4'-P energy: -81.891 tors. eta vs tors. theta energy: -190.230 Dist. restrs. and SS energy: 5.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1993.076044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.076044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.353721 (E_RNA) where: Base-Base interactions energy: -1412.150 where: short stacking energy: -580.509 Base-Backbone interact. energy: -0.156 local terms energy: -587.047322 where: bonds (distance) C4'-P energy: -104.120 bonds (distance) P-C4' energy: -107.407 flat angles C4'-P-C4' energy: -119.670 flat angles P-C4'-P energy: -72.406 tors. eta vs tors. theta energy: -183.443 Dist. restrs. and SS energy: 6.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -2008.936276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.936276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.990607 (E_RNA) where: Base-Base interactions energy: -1423.282 where: short stacking energy: -571.157 Base-Backbone interact. energy: -0.699 local terms energy: -590.008964 where: bonds (distance) C4'-P energy: -103.624 bonds (distance) P-C4' energy: -89.059 flat angles C4'-P-C4' energy: -120.099 flat angles P-C4'-P energy: -92.023 tors. eta vs tors. theta energy: -185.204 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -1909.027166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.027166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.133040 (E_RNA) where: Base-Base interactions energy: -1364.993 where: short stacking energy: -564.694 Base-Backbone interact. energy: 3.380 local terms energy: -553.519420 where: bonds (distance) C4'-P energy: -105.297 bonds (distance) P-C4' energy: -95.017 flat angles C4'-P-C4' energy: -108.830 flat angles P-C4'-P energy: -67.750 tors. eta vs tors. theta energy: -176.626 Dist. restrs. and SS energy: 6.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1845.043523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.043523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.408037 (E_RNA) where: Base-Base interactions energy: -1317.827 where: short stacking energy: -526.061 Base-Backbone interact. energy: -1.808 local terms energy: -531.772466 where: bonds (distance) C4'-P energy: -87.180 bonds (distance) P-C4' energy: -96.001 flat angles C4'-P-C4' energy: -108.502 flat angles P-C4'-P energy: -76.106 tors. eta vs tors. theta energy: -163.983 Dist. restrs. and SS energy: 6.365 (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: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -1819.288366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.288366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.346681 (E_RNA) where: Base-Base interactions energy: -1312.181 where: short stacking energy: -537.055 Base-Backbone interact. energy: -0.665 local terms energy: -511.500920 where: bonds (distance) C4'-P energy: -75.321 bonds (distance) P-C4' energy: -87.454 flat angles C4'-P-C4' energy: -102.270 flat angles P-C4'-P energy: -79.400 tors. eta vs tors. theta energy: -167.056 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -1806.893915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.893915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.982846 (E_RNA) where: Base-Base interactions energy: -1337.952 where: short stacking energy: -529.180 Base-Backbone interact. energy: -0.706 local terms energy: -474.324636 where: bonds (distance) C4'-P energy: -58.835 bonds (distance) P-C4' energy: -77.128 flat angles C4'-P-C4' energy: -105.847 flat angles P-C4'-P energy: -69.223 tors. eta vs tors. theta energy: -163.292 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: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -1697.440234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.440234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.635930 (E_RNA) where: Base-Base interactions energy: -1226.358 where: short stacking energy: -483.250 Base-Backbone interact. energy: -0.706 local terms energy: -481.572270 where: bonds (distance) C4'-P energy: -86.039 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -109.108 flat angles P-C4'-P energy: -63.167 tors. eta vs tors. theta energy: -153.557 Dist. restrs. and SS energy: 11.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -1471.221303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1471.221303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1492.884463 (E_RNA) where: Base-Base interactions energy: -1047.491 where: short stacking energy: -411.098 Base-Backbone interact. energy: 3.055 local terms energy: -448.448692 where: bonds (distance) C4'-P energy: -73.349 bonds (distance) P-C4' energy: -94.010 flat angles C4'-P-C4' energy: -97.774 flat angles P-C4'-P energy: -58.668 tors. eta vs tors. theta energy: -124.648 Dist. restrs. and SS energy: 21.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -2094.853192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.853192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.445772 (E_RNA) where: Base-Base interactions energy: -1482.175 where: short stacking energy: -612.454 Base-Backbone interact. energy: -1.906 local terms energy: -616.364734 where: bonds (distance) C4'-P energy: -109.196 bonds (distance) P-C4' energy: -90.272 flat angles C4'-P-C4' energy: -123.741 flat angles P-C4'-P energy: -95.029 tors. eta vs tors. theta energy: -198.127 Dist. restrs. and SS energy: 5.593 (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: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -2059.383015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.383015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.918088 (E_RNA) where: Base-Base interactions energy: -1478.529 where: short stacking energy: -610.803 Base-Backbone interact. energy: -0.186 local terms energy: -585.202656 where: bonds (distance) C4'-P energy: -92.576 bonds (distance) P-C4' energy: -100.016 flat angles C4'-P-C4' energy: -113.180 flat angles P-C4'-P energy: -88.433 tors. eta vs tors. theta energy: -190.997 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: 3, replica: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -2045.700944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.700944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.890602 (E_RNA) where: Base-Base interactions energy: -1467.981 where: short stacking energy: -595.831 Base-Backbone interact. energy: 0.276 local terms energy: -582.185772 where: bonds (distance) C4'-P energy: -108.025 bonds (distance) P-C4' energy: -76.462 flat angles C4'-P-C4' energy: -128.324 flat angles P-C4'-P energy: -80.768 tors. eta vs tors. theta energy: -188.607 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1994.625513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.625513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.781852 (E_RNA) where: Base-Base interactions energy: -1421.201 where: short stacking energy: -584.609 Base-Backbone interact. energy: -1.177 local terms energy: -576.403720 where: bonds (distance) C4'-P energy: -102.716 bonds (distance) P-C4' energy: -96.616 flat angles C4'-P-C4' energy: -110.736 flat angles P-C4'-P energy: -77.060 tors. eta vs tors. theta energy: -189.277 Dist. restrs. and SS energy: 4.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -1927.585800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.585800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.600446 (E_RNA) where: Base-Base interactions energy: -1374.700 where: short stacking energy: -553.440 Base-Backbone interact. energy: -0.672 local terms energy: -557.228678 where: bonds (distance) C4'-P energy: -104.281 bonds (distance) P-C4' energy: -95.389 flat angles C4'-P-C4' energy: -116.302 flat angles P-C4'-P energy: -68.178 tors. eta vs tors. theta energy: -173.078 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -1817.771058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.771058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.082294 (E_RNA) where: Base-Base interactions energy: -1296.776 where: short stacking energy: -517.028 Base-Backbone interact. energy: -0.198 local terms energy: -526.107478 where: bonds (distance) C4'-P energy: -99.707 bonds (distance) P-C4' energy: -107.784 flat angles C4'-P-C4' energy: -102.514 flat angles P-C4'-P energy: -61.935 tors. eta vs tors. theta energy: -154.167 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1889.055128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.055128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.924096 (E_RNA) where: Base-Base interactions energy: -1355.822 where: short stacking energy: -569.300 Base-Backbone interact. energy: 0.113 local terms energy: -539.215698 where: bonds (distance) C4'-P energy: -85.048 bonds (distance) P-C4' energy: -81.083 flat angles C4'-P-C4' energy: -104.825 flat angles P-C4'-P energy: -85.473 tors. eta vs tors. theta energy: -182.787 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -1763.792651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.792651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.774777 (E_RNA) where: Base-Base interactions energy: -1254.286 where: short stacking energy: -503.437 Base-Backbone interact. energy: -1.686 local terms energy: -514.801938 where: bonds (distance) C4'-P energy: -95.600 bonds (distance) P-C4' energy: -86.223 flat angles C4'-P-C4' energy: -94.051 flat angles P-C4'-P energy: -78.921 tors. eta vs tors. theta energy: -160.007 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -1754.529800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.529800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.094555 (E_RNA) where: Base-Base interactions energy: -1278.755 where: short stacking energy: -523.610 Base-Backbone interact. energy: 1.637 local terms energy: -484.977234 where: bonds (distance) C4'-P energy: -73.596 bonds (distance) P-C4' energy: -75.327 flat angles C4'-P-C4' energy: -100.511 flat angles P-C4'-P energy: -66.981 tors. eta vs tors. theta energy: -168.562 Dist. restrs. and SS energy: 7.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -1509.889626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1509.889626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1535.470913 (E_RNA) where: Base-Base interactions energy: -1088.766 where: short stacking energy: -438.727 Base-Backbone interact. energy: -1.490 local terms energy: -445.214757 where: bonds (distance) C4'-P energy: -74.696 bonds (distance) P-C4' energy: -82.948 flat angles C4'-P-C4' energy: -97.469 flat angles P-C4'-P energy: -60.561 tors. eta vs tors. theta energy: -129.541 Dist. restrs. and SS energy: 25.581 (S_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: 217 Temperature: 0.900000 Total energy: -2117.382963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.382963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.572931 (E_RNA) where: Base-Base interactions energy: -1504.361 where: short stacking energy: -616.811 Base-Backbone interact. energy: -0.270 local terms energy: -618.941760 where: bonds (distance) C4'-P energy: -111.896 bonds (distance) P-C4' energy: -107.133 flat angles C4'-P-C4' energy: -125.007 flat angles P-C4'-P energy: -79.508 tors. eta vs tors. theta energy: -195.398 Dist. restrs. and SS energy: 6.190 (S_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: 217 Temperature: 0.950000 Total energy: -2067.721909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.721909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.771460 (E_RNA) where: Base-Base interactions energy: -1463.468 where: short stacking energy: -610.527 Base-Backbone interact. energy: -0.694 local terms energy: -609.608858 where: bonds (distance) C4'-P energy: -113.683 bonds (distance) P-C4' energy: -98.364 flat angles C4'-P-C4' energy: -114.840 flat angles P-C4'-P energy: -93.940 tors. eta vs tors. theta energy: -188.782 Dist. restrs. and SS energy: 6.050 (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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -2052.445924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.445924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.703909 (E_RNA) where: Base-Base interactions energy: -1451.805 where: short stacking energy: -579.840 Base-Backbone interact. energy: -0.942 local terms energy: -603.957815 where: bonds (distance) C4'-P energy: -101.104 bonds (distance) P-C4' energy: -109.701 flat angles C4'-P-C4' energy: -124.076 flat angles P-C4'-P energy: -82.623 tors. eta vs tors. theta energy: -186.454 Dist. restrs. and SS energy: 4.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1975.429043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.429043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.038728 (E_RNA) where: Base-Base interactions energy: -1414.391 where: short stacking energy: -591.878 Base-Backbone interact. energy: -0.914 local terms energy: -566.734358 where: bonds (distance) C4'-P energy: -79.209 bonds (distance) P-C4' energy: -91.108 flat angles C4'-P-C4' energy: -123.405 flat angles P-C4'-P energy: -85.225 tors. eta vs tors. theta energy: -187.787 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -1958.060218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.060218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.077288 (E_RNA) where: Base-Base interactions energy: -1399.127 where: short stacking energy: -566.308 Base-Backbone interact. energy: -1.225 local terms energy: -562.725465 where: bonds (distance) C4'-P energy: -91.828 bonds (distance) P-C4' energy: -89.927 flat angles C4'-P-C4' energy: -113.013 flat angles P-C4'-P energy: -88.879 tors. eta vs tors. theta energy: -179.078 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1883.419271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.419271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.755594 (E_RNA) where: Base-Base interactions energy: -1313.187 where: short stacking energy: -540.807 Base-Backbone interact. energy: 2.348 local terms energy: -576.917347 where: bonds (distance) C4'-P energy: -99.396 bonds (distance) P-C4' energy: -103.847 flat angles C4'-P-C4' energy: -117.897 flat angles P-C4'-P energy: -77.769 tors. eta vs tors. theta energy: -178.009 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1777.781508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.781508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.276055 (E_RNA) where: Base-Base interactions energy: -1268.907 where: short stacking energy: -511.596 Base-Backbone interact. energy: -0.291 local terms energy: -515.078024 where: bonds (distance) C4'-P energy: -103.333 bonds (distance) P-C4' energy: -83.339 flat angles C4'-P-C4' energy: -96.916 flat angles P-C4'-P energy: -67.710 tors. eta vs tors. theta energy: -163.780 Dist. restrs. and SS energy: 6.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -1753.426979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.426979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.739458 (E_RNA) where: Base-Base interactions energy: -1281.424 where: short stacking energy: -517.772 Base-Backbone interact. energy: 5.209 local terms energy: -483.523843 where: bonds (distance) C4'-P energy: -80.022 bonds (distance) P-C4' energy: -78.934 flat angles C4'-P-C4' energy: -97.106 flat angles P-C4'-P energy: -77.175 tors. eta vs tors. theta energy: -150.287 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -1731.119979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.119979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.678979 (E_RNA) where: Base-Base interactions energy: -1260.132 where: short stacking energy: -488.811 Base-Backbone interact. energy: 3.455 local terms energy: -479.001599 where: bonds (distance) C4'-P energy: -68.130 bonds (distance) P-C4' energy: -93.295 flat angles C4'-P-C4' energy: -94.648 flat angles P-C4'-P energy: -66.548 tors. eta vs tors. theta energy: -156.380 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -1483.977595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1483.977595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.153456 (E_RNA) where: Base-Base interactions energy: -1050.101 where: short stacking energy: -423.317 Base-Backbone interact. energy: -1.415 local terms energy: -458.637185 where: bonds (distance) C4'-P energy: -89.213 bonds (distance) P-C4' energy: -84.497 flat angles C4'-P-C4' energy: -85.477 flat angles P-C4'-P energy: -71.586 tors. eta vs tors. theta energy: -127.864 Dist. restrs. and SS energy: 26.176 (S_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: 218 Temperature: 0.900000 Total energy: -2105.945349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.945349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.559773 (E_RNA) where: Base-Base interactions energy: -1490.849 where: short stacking energy: -624.188 Base-Backbone interact. energy: 0.549 local terms energy: -622.259857 where: bonds (distance) C4'-P energy: -108.619 bonds (distance) P-C4' energy: -101.235 flat angles C4'-P-C4' energy: -126.967 flat angles P-C4'-P energy: -91.876 tors. eta vs tors. theta energy: -193.564 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -2063.279889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.279889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.832904 (E_RNA) where: Base-Base interactions energy: -1454.935 where: short stacking energy: -605.972 Base-Backbone interact. energy: -0.048 local terms energy: -611.850110 where: bonds (distance) C4'-P energy: -107.437 bonds (distance) P-C4' energy: -94.000 flat angles C4'-P-C4' energy: -132.665 flat angles P-C4'-P energy: -80.074 tors. eta vs tors. theta energy: -197.674 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: 3, replica: 3 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -2047.934512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.934512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.354303 (E_RNA) where: Base-Base interactions energy: -1478.529 where: short stacking energy: -590.914 Base-Backbone interact. energy: 2.162 local terms energy: -575.987294 where: bonds (distance) C4'-P energy: -90.338 bonds (distance) P-C4' energy: -88.521 flat angles C4'-P-C4' energy: -119.646 flat angles P-C4'-P energy: -87.351 tors. eta vs tors. theta energy: -190.132 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: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -1986.340793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.340793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.468360 (E_RNA) where: Base-Base interactions energy: -1401.410 where: short stacking energy: -585.202 Base-Backbone interact. energy: -1.420 local terms energy: -588.638508 where: bonds (distance) C4'-P energy: -101.473 bonds (distance) P-C4' energy: -107.562 flat angles C4'-P-C4' energy: -115.603 flat angles P-C4'-P energy: -73.348 tors. eta vs tors. theta energy: -190.653 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -1938.446335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.446335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.744067 (E_RNA) where: Base-Base interactions energy: -1382.979 where: short stacking energy: -549.920 Base-Backbone interact. energy: 3.712 local terms energy: -563.477297 where: bonds (distance) C4'-P energy: -103.957 bonds (distance) P-C4' energy: -95.018 flat angles C4'-P-C4' energy: -109.066 flat angles P-C4'-P energy: -75.310 tors. eta vs tors. theta energy: -180.126 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -1863.002860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.002860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.584102 (E_RNA) where: Base-Base interactions energy: -1318.130 where: short stacking energy: -536.369 Base-Backbone interact. energy: -1.190 local terms energy: -548.264853 where: bonds (distance) C4'-P energy: -88.476 bonds (distance) P-C4' energy: -85.314 flat angles C4'-P-C4' energy: -113.937 flat angles P-C4'-P energy: -89.318 tors. eta vs tors. theta energy: -171.220 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -1792.177751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.177751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.688483 (E_RNA) where: Base-Base interactions energy: -1294.265 where: short stacking energy: -518.307 Base-Backbone interact. energy: -1.708 local terms energy: -500.716089 where: bonds (distance) C4'-P energy: -78.837 bonds (distance) P-C4' energy: -93.628 flat angles C4'-P-C4' energy: -106.164 flat angles P-C4'-P energy: -62.974 tors. eta vs tors. theta energy: -159.113 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: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -1783.397050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.397050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.486071 (E_RNA) where: Base-Base interactions energy: -1266.451 where: short stacking energy: -502.400 Base-Backbone interact. energy: 0.290 local terms energy: -522.325216 where: bonds (distance) C4'-P energy: -76.316 bonds (distance) P-C4' energy: -99.545 flat angles C4'-P-C4' energy: -114.108 flat angles P-C4'-P energy: -78.258 tors. eta vs tors. theta energy: -154.099 Dist. restrs. and SS energy: 5.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -1733.250667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.250667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1739.137762 (E_RNA) where: Base-Base interactions energy: -1253.143 where: short stacking energy: -501.695 Base-Backbone interact. energy: -0.477 local terms energy: -485.517825 where: bonds (distance) C4'-P energy: -82.371 bonds (distance) P-C4' energy: -84.394 flat angles C4'-P-C4' energy: -99.431 flat angles P-C4'-P energy: -68.777 tors. eta vs tors. theta energy: -150.545 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: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -1500.418648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.418648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1524.097008 (E_RNA) where: Base-Base interactions energy: -1086.249 where: short stacking energy: -417.524 Base-Backbone interact. energy: -0.699 local terms energy: -437.148894 where: bonds (distance) C4'-P energy: -79.513 bonds (distance) P-C4' energy: -86.770 flat angles C4'-P-C4' energy: -88.913 flat angles P-C4'-P energy: -62.374 tors. eta vs tors. theta energy: -119.578 Dist. restrs. and SS energy: 23.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -2120.742669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.742669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.002445 (E_RNA) where: Base-Base interactions energy: -1497.339 where: short stacking energy: -628.128 Base-Backbone interact. energy: -0.179 local terms energy: -628.484369 where: bonds (distance) C4'-P energy: -114.471 bonds (distance) P-C4' energy: -109.761 flat angles C4'-P-C4' energy: -130.406 flat angles P-C4'-P energy: -83.910 tors. eta vs tors. theta energy: -189.936 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -2057.088962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.088962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.709997 (E_RNA) where: Base-Base interactions energy: -1461.808 where: short stacking energy: -583.847 Base-Backbone interact. energy: -2.375 local terms energy: -599.527138 where: bonds (distance) C4'-P energy: -108.326 bonds (distance) P-C4' energy: -87.590 flat angles C4'-P-C4' energy: -132.066 flat angles P-C4'-P energy: -84.120 tors. eta vs tors. theta energy: -187.425 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: 3, replica: 8 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -2051.001196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.001196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.595447 (E_RNA) where: Base-Base interactions energy: -1452.202 where: short stacking energy: -604.472 Base-Backbone interact. energy: 0.723 local terms energy: -605.116418 where: bonds (distance) C4'-P energy: -105.967 bonds (distance) P-C4' energy: -104.556 flat angles C4'-P-C4' energy: -120.019 flat angles P-C4'-P energy: -83.239 tors. eta vs tors. theta energy: -191.336 Dist. restrs. and SS energy: 5.594 (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: 10 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1974.105890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.105890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.594965 (E_RNA) where: Base-Base interactions energy: -1398.444 where: short stacking energy: -565.122 Base-Backbone interact. energy: -0.706 local terms energy: -579.444660 where: bonds (distance) C4'-P energy: -95.980 bonds (distance) P-C4' energy: -106.548 flat angles C4'-P-C4' energy: -115.922 flat angles P-C4'-P energy: -74.471 tors. eta vs tors. theta energy: -186.524 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1930.673884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.673884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.808152 (E_RNA) where: Base-Base interactions energy: -1368.411 where: short stacking energy: -562.205 Base-Backbone interact. energy: 0.675 local terms energy: -569.072345 where: bonds (distance) C4'-P energy: -98.020 bonds (distance) P-C4' energy: -96.312 flat angles C4'-P-C4' energy: -113.172 flat angles P-C4'-P energy: -80.848 tors. eta vs tors. theta energy: -180.720 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1877.455480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.455480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.080339 (E_RNA) where: Base-Base interactions energy: -1324.667 where: short stacking energy: -550.695 Base-Backbone interact. energy: 0.460 local terms energy: -557.873648 where: bonds (distance) C4'-P energy: -90.801 bonds (distance) P-C4' energy: -96.885 flat angles C4'-P-C4' energy: -114.655 flat angles P-C4'-P energy: -83.543 tors. eta vs tors. theta energy: -171.990 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -1772.501582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.501582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1780.758390 (E_RNA) where: Base-Base interactions energy: -1296.344 where: short stacking energy: -525.201 Base-Backbone interact. energy: 0.096 local terms energy: -484.510295 where: bonds (distance) C4'-P energy: -77.859 bonds (distance) P-C4' energy: -77.761 flat angles C4'-P-C4' energy: -106.121 flat angles P-C4'-P energy: -62.044 tors. eta vs tors. theta energy: -160.725 Dist. restrs. and SS energy: 8.257 (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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -1818.537378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.537378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.653875 (E_RNA) where: Base-Base interactions energy: -1290.543 where: short stacking energy: -506.921 Base-Backbone interact. energy: 4.625 local terms energy: -538.735908 where: bonds (distance) C4'-P energy: -86.288 bonds (distance) P-C4' energy: -97.804 flat angles C4'-P-C4' energy: -114.897 flat angles P-C4'-P energy: -75.178 tors. eta vs tors. theta energy: -164.569 Dist. restrs. and SS energy: 6.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -1715.943631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.943631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.524451 (E_RNA) where: Base-Base interactions energy: -1261.601 where: short stacking energy: -497.959 Base-Backbone interact. energy: 0.466 local terms energy: -461.389073 where: bonds (distance) C4'-P energy: -74.412 bonds (distance) P-C4' energy: -84.531 flat angles C4'-P-C4' energy: -96.994 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -159.930 Dist. restrs. and SS energy: 6.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -1459.897490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1459.897490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1476.356464 (E_RNA) where: Base-Base interactions energy: -1058.415 where: short stacking energy: -412.610 Base-Backbone interact. energy: -0.335 local terms energy: -417.606749 where: bonds (distance) C4'-P energy: -80.911 bonds (distance) P-C4' energy: -79.865 flat angles C4'-P-C4' energy: -100.073 flat angles P-C4'-P energy: -47.644 tors. eta vs tors. theta energy: -109.113 Dist. restrs. and SS energy: 16.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -2122.271094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2122.271094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.814414 (E_RNA) where: Base-Base interactions energy: -1504.274 where: short stacking energy: -618.589 Base-Backbone interact. energy: -1.226 local terms energy: -624.314198 where: bonds (distance) C4'-P energy: -102.507 bonds (distance) P-C4' energy: -103.627 flat angles C4'-P-C4' energy: -129.645 flat angles P-C4'-P energy: -92.668 tors. eta vs tors. theta energy: -195.867 Dist. restrs. and SS energy: 7.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -2079.559026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.559026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.288336 (E_RNA) where: Base-Base interactions energy: -1481.401 where: short stacking energy: -589.825 Base-Backbone interact. energy: -1.423 local terms energy: -601.464526 where: bonds (distance) C4'-P energy: -104.578 bonds (distance) P-C4' energy: -103.008 flat angles C4'-P-C4' energy: -122.310 flat angles P-C4'-P energy: -90.312 tors. eta vs tors. theta energy: -181.257 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: 3, replica: 8 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -2016.193312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.193312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.943752 (E_RNA) where: Base-Base interactions energy: -1409.159 where: short stacking energy: -581.714 Base-Backbone interact. energy: 0.018 local terms energy: -611.802859 where: bonds (distance) C4'-P energy: -109.506 bonds (distance) P-C4' energy: -97.129 flat angles C4'-P-C4' energy: -127.305 flat angles P-C4'-P energy: -88.956 tors. eta vs tors. theta energy: -188.907 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: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -2012.637334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.637334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.848312 (E_RNA) where: Base-Base interactions energy: -1446.342 where: short stacking energy: -589.756 Base-Backbone interact. energy: -0.716 local terms energy: -569.790471 where: bonds (distance) C4'-P energy: -85.543 bonds (distance) P-C4' energy: -95.949 flat angles C4'-P-C4' energy: -120.238 flat angles P-C4'-P energy: -79.393 tors. eta vs tors. theta energy: -188.667 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: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -1903.824704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.824704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.149656 (E_RNA) where: Base-Base interactions energy: -1358.021 where: short stacking energy: -557.019 Base-Backbone interact. energy: 1.191 local terms energy: -553.319980 where: bonds (distance) C4'-P energy: -89.914 bonds (distance) P-C4' energy: -99.515 flat angles C4'-P-C4' energy: -114.664 flat angles P-C4'-P energy: -77.811 tors. eta vs tors. theta energy: -171.415 Dist. restrs. and SS energy: 6.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1900.240831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.240831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.675279 (E_RNA) where: Base-Base interactions energy: -1368.311 where: short stacking energy: -547.304 Base-Backbone interact. energy: 0.917 local terms energy: -537.280779 where: bonds (distance) C4'-P energy: -73.557 bonds (distance) P-C4' energy: -93.192 flat angles C4'-P-C4' energy: -122.814 flat angles P-C4'-P energy: -77.706 tors. eta vs tors. theta energy: -170.012 Dist. restrs. and SS energy: 4.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -1824.491662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.491662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.638897 (E_RNA) where: Base-Base interactions energy: -1322.406 where: short stacking energy: -522.453 Base-Backbone interact. energy: 0.765 local terms energy: -507.998442 where: bonds (distance) C4'-P energy: -79.645 bonds (distance) P-C4' energy: -95.568 flat angles C4'-P-C4' energy: -102.418 flat angles P-C4'-P energy: -62.624 tors. eta vs tors. theta energy: -167.744 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -1717.968331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.968331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.486744 (E_RNA) where: Base-Base interactions energy: -1222.640 where: short stacking energy: -472.887 Base-Backbone interact. energy: -0.068 local terms energy: -503.778798 where: bonds (distance) C4'-P energy: -92.310 bonds (distance) P-C4' energy: -94.689 flat angles C4'-P-C4' energy: -91.307 flat angles P-C4'-P energy: -75.452 tors. eta vs tors. theta energy: -150.022 Dist. restrs. and SS energy: 8.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -1700.617637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.617637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.233832 (E_RNA) where: Base-Base interactions energy: -1233.551 where: short stacking energy: -486.185 Base-Backbone interact. energy: -1.941 local terms energy: -471.742346 where: bonds (distance) C4'-P energy: -75.659 bonds (distance) P-C4' energy: -84.675 flat angles C4'-P-C4' energy: -90.164 flat angles P-C4'-P energy: -74.461 tors. eta vs tors. theta energy: -146.784 Dist. restrs. and SS energy: 6.616 (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: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -1500.361845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.361845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.445300 (E_RNA) where: Base-Base interactions energy: -1104.061 where: short stacking energy: -431.284 Base-Backbone interact. energy: -0.914 local terms energy: -417.470365 where: bonds (distance) C4'-P energy: -86.013 bonds (distance) P-C4' energy: -81.012 flat angles C4'-P-C4' energy: -82.921 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -119.074 Dist. restrs. and SS energy: 22.083 (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: 4 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -2099.174763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.174763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.626872 (E_RNA) where: Base-Base interactions energy: -1487.196 where: short stacking energy: -614.827 Base-Backbone interact. energy: -0.466 local terms energy: -615.964941 where: bonds (distance) C4'-P energy: -105.047 bonds (distance) P-C4' energy: -110.406 flat angles C4'-P-C4' energy: -119.884 flat angles P-C4'-P energy: -88.410 tors. eta vs tors. theta energy: -192.217 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: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -2081.669473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.669473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.461276 (E_RNA) where: Base-Base interactions energy: -1461.928 where: short stacking energy: -581.572 Base-Backbone interact. energy: -2.025 local terms energy: -622.507898 where: bonds (distance) C4'-P energy: -98.809 bonds (distance) P-C4' energy: -111.670 flat angles C4'-P-C4' energy: -127.022 flat angles P-C4'-P energy: -94.699 tors. eta vs tors. theta energy: -190.308 Dist. restrs. and SS energy: 4.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -2022.413753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.413753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.627956 (E_RNA) where: Base-Base interactions energy: -1461.877 where: short stacking energy: -582.291 Base-Backbone interact. energy: 2.060 local terms energy: -566.810815 where: bonds (distance) C4'-P energy: -98.129 bonds (distance) P-C4' energy: -89.890 flat angles C4'-P-C4' energy: -117.103 flat angles P-C4'-P energy: -84.774 tors. eta vs tors. theta energy: -176.916 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -2012.668562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.668562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.537174 (E_RNA) where: Base-Base interactions energy: -1426.985 where: short stacking energy: -587.888 Base-Backbone interact. energy: -0.451 local terms energy: -591.101373 where: bonds (distance) C4'-P energy: -93.572 bonds (distance) P-C4' energy: -97.250 flat angles C4'-P-C4' energy: -121.367 flat angles P-C4'-P energy: -89.730 tors. eta vs tors. theta energy: -189.182 Dist. restrs. and SS energy: 5.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1893.511868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.511868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.620675 (E_RNA) where: Base-Base interactions energy: -1363.934 where: short stacking energy: -544.748 Base-Backbone interact. energy: -0.311 local terms energy: -534.375745 where: bonds (distance) C4'-P energy: -99.109 bonds (distance) P-C4' energy: -83.963 flat angles C4'-P-C4' energy: -108.187 flat angles P-C4'-P energy: -77.206 tors. eta vs tors. theta energy: -165.911 Dist. restrs. and SS energy: 5.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -1869.626672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.626672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.411928 (E_RNA) where: Base-Base interactions energy: -1317.001 where: short stacking energy: -535.023 Base-Backbone interact. energy: 1.420 local terms energy: -564.830545 where: bonds (distance) C4'-P energy: -88.040 bonds (distance) P-C4' energy: -104.452 flat angles C4'-P-C4' energy: -116.773 flat angles P-C4'-P energy: -86.205 tors. eta vs tors. theta energy: -169.361 Dist. restrs. and SS energy: 10.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -1799.005894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.005894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.280591 (E_RNA) where: Base-Base interactions energy: -1283.027 where: short stacking energy: -518.705 Base-Backbone interact. energy: -0.874 local terms energy: -521.380054 where: bonds (distance) C4'-P energy: -71.537 bonds (distance) P-C4' energy: -102.094 flat angles C4'-P-C4' energy: -107.879 flat angles P-C4'-P energy: -79.540 tors. eta vs tors. theta energy: -160.330 Dist. restrs. and SS energy: 6.275 (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: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -1772.208512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.208512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.188632 (E_RNA) where: Base-Base interactions energy: -1283.778 where: short stacking energy: -517.408 Base-Backbone interact. energy: 0.029 local terms energy: -494.439579 where: bonds (distance) C4'-P energy: -68.213 bonds (distance) P-C4' energy: -77.861 flat angles C4'-P-C4' energy: -122.360 flat angles P-C4'-P energy: -67.931 tors. eta vs tors. theta energy: -158.074 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: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -1674.109497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.109497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1681.343695 (E_RNA) where: Base-Base interactions energy: -1193.026 where: short stacking energy: -481.588 Base-Backbone interact. energy: 2.349 local terms energy: -490.666637 where: bonds (distance) C4'-P energy: -69.596 bonds (distance) P-C4' energy: -82.915 flat angles C4'-P-C4' energy: -109.470 flat angles P-C4'-P energy: -69.431 tors. eta vs tors. theta energy: -159.256 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -1507.003533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1507.003533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1522.027339 (E_RNA) where: Base-Base interactions energy: -1081.141 where: short stacking energy: -413.523 Base-Backbone interact. energy: 0.056 local terms energy: -440.942311 where: bonds (distance) C4'-P energy: -79.158 bonds (distance) P-C4' energy: -66.477 flat angles C4'-P-C4' energy: -97.273 flat angles P-C4'-P energy: -68.131 tors. eta vs tors. theta energy: -129.902 Dist. restrs. and SS energy: 15.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -2093.323077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.323077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.723842 (E_RNA) where: Base-Base interactions energy: -1476.679 where: short stacking energy: -600.411 Base-Backbone interact. energy: -0.239 local terms energy: -622.806285 where: bonds (distance) C4'-P energy: -105.630 bonds (distance) P-C4' energy: -115.223 flat angles C4'-P-C4' energy: -128.024 flat angles P-C4'-P energy: -83.307 tors. eta vs tors. theta energy: -190.622 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -2079.263218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.263218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.324294 (E_RNA) where: Base-Base interactions energy: -1493.220 where: short stacking energy: -604.312 Base-Backbone interact. energy: 1.212 local terms energy: -591.316201 where: bonds (distance) C4'-P energy: -96.460 bonds (distance) P-C4' energy: -101.995 flat angles C4'-P-C4' energy: -125.205 flat angles P-C4'-P energy: -86.018 tors. eta vs tors. theta energy: -181.637 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -2019.348044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.348044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.590600 (E_RNA) where: Base-Base interactions energy: -1440.797 where: short stacking energy: -602.066 Base-Backbone interact. energy: -0.023 local terms energy: -583.771006 where: bonds (distance) C4'-P energy: -97.337 bonds (distance) P-C4' energy: -97.568 flat angles C4'-P-C4' energy: -122.515 flat angles P-C4'-P energy: -75.971 tors. eta vs tors. theta energy: -190.380 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -2003.336229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.336229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.908115 (E_RNA) where: Base-Base interactions energy: -1426.326 where: short stacking energy: -600.463 Base-Backbone interact. energy: -0.507 local terms energy: -581.075000 where: bonds (distance) C4'-P energy: -105.798 bonds (distance) P-C4' energy: -89.556 flat angles C4'-P-C4' energy: -119.724 flat angles P-C4'-P energy: -77.725 tors. eta vs tors. theta energy: -188.272 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -1891.904405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.904405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.039683 (E_RNA) where: Base-Base interactions energy: -1326.141 where: short stacking energy: -537.364 Base-Backbone interact. energy: -1.815 local terms energy: -569.083319 where: bonds (distance) C4'-P energy: -102.493 bonds (distance) P-C4' energy: -95.847 flat angles C4'-P-C4' energy: -114.616 flat angles P-C4'-P energy: -88.370 tors. eta vs tors. theta energy: -167.756 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1857.971676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.971676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.385525 (E_RNA) where: Base-Base interactions energy: -1306.080 where: short stacking energy: -533.835 Base-Backbone interact. energy: 0.087 local terms energy: -557.393021 where: bonds (distance) C4'-P energy: -90.536 bonds (distance) P-C4' energy: -83.098 flat angles C4'-P-C4' energy: -119.580 flat angles P-C4'-P energy: -83.120 tors. eta vs tors. theta energy: -181.059 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -1837.108734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.108734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.175495 (E_RNA) where: Base-Base interactions energy: -1295.689 where: short stacking energy: -527.707 Base-Backbone interact. energy: -0.010 local terms energy: -545.476367 where: bonds (distance) C4'-P energy: -83.569 bonds (distance) P-C4' energy: -88.131 flat angles C4'-P-C4' energy: -111.782 flat angles P-C4'-P energy: -83.956 tors. eta vs tors. theta energy: -178.039 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -1790.751516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.751516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.798667 (E_RNA) where: Base-Base interactions energy: -1290.631 where: short stacking energy: -514.318 Base-Backbone interact. energy: -0.381 local terms energy: -507.786350 where: bonds (distance) C4'-P energy: -84.585 bonds (distance) P-C4' energy: -81.268 flat angles C4'-P-C4' energy: -109.367 flat angles P-C4'-P energy: -72.320 tors. eta vs tors. theta energy: -160.246 Dist. restrs. and SS energy: 8.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -1684.794528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.794528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.954697 (E_RNA) where: Base-Base interactions energy: -1211.151 where: short stacking energy: -488.835 Base-Backbone interact. energy: -0.876 local terms energy: -483.927651 where: bonds (distance) C4'-P energy: -78.628 bonds (distance) P-C4' energy: -74.934 flat angles C4'-P-C4' energy: -105.839 flat angles P-C4'-P energy: -65.420 tors. eta vs tors. theta energy: -159.106 Dist. restrs. and SS energy: 11.160 (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: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -1474.859611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1474.859611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1493.773092 (E_RNA) where: Base-Base interactions energy: -1047.691 where: short stacking energy: -401.381 Base-Backbone interact. energy: -1.842 local terms energy: -444.240583 where: bonds (distance) C4'-P energy: -86.825 bonds (distance) P-C4' energy: -87.860 flat angles C4'-P-C4' energy: -92.773 flat angles P-C4'-P energy: -54.104 tors. eta vs tors. theta energy: -122.679 Dist. restrs. and SS energy: 18.913 (S_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: 223 Temperature: 0.900000 Total energy: -2115.069725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.069725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.625847 (E_RNA) where: Base-Base interactions energy: -1507.973 where: short stacking energy: -621.387 Base-Backbone interact. energy: -1.440 local terms energy: -611.213266 where: bonds (distance) C4'-P energy: -108.975 bonds (distance) P-C4' energy: -93.576 flat angles C4'-P-C4' energy: -130.033 flat angles P-C4'-P energy: -80.731 tors. eta vs tors. theta energy: -197.899 Dist. restrs. and SS energy: 5.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -2076.628485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.628485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.431719 (E_RNA) where: Base-Base interactions energy: -1460.210 where: short stacking energy: -600.364 Base-Backbone interact. energy: -1.845 local terms energy: -619.375983 where: bonds (distance) C4'-P energy: -105.970 bonds (distance) P-C4' energy: -111.861 flat angles C4'-P-C4' energy: -120.188 flat angles P-C4'-P energy: -94.920 tors. eta vs tors. theta energy: -186.437 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -2040.897589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.897589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.347264 (E_RNA) where: Base-Base interactions energy: -1441.386 where: short stacking energy: -598.376 Base-Backbone interact. energy: -1.717 local terms energy: -603.244305 where: bonds (distance) C4'-P energy: -95.866 bonds (distance) P-C4' energy: -100.036 flat angles C4'-P-C4' energy: -132.775 flat angles P-C4'-P energy: -84.242 tors. eta vs tors. theta energy: -190.326 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1924.608066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.608066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.526503 (E_RNA) where: Base-Base interactions energy: -1372.661 where: short stacking energy: -566.835 Base-Backbone interact. energy: -0.061 local terms energy: -556.804483 where: bonds (distance) C4'-P energy: -82.209 bonds (distance) P-C4' energy: -107.987 flat angles C4'-P-C4' energy: -114.954 flat angles P-C4'-P energy: -72.153 tors. eta vs tors. theta energy: -179.502 Dist. restrs. and SS energy: 4.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1985.380253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.380253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.687902 (E_RNA) where: Base-Base interactions energy: -1411.611 where: short stacking energy: -580.040 Base-Backbone interact. energy: -0.701 local terms energy: -579.375993 where: bonds (distance) C4'-P energy: -97.396 bonds (distance) P-C4' energy: -92.391 flat angles C4'-P-C4' energy: -117.273 flat angles P-C4'-P energy: -86.887 tors. eta vs tors. theta energy: -185.429 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -1903.563706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.563706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.507694 (E_RNA) where: Base-Base interactions energy: -1361.272 where: short stacking energy: -560.936 Base-Backbone interact. energy: 2.003 local terms energy: -550.239060 where: bonds (distance) C4'-P energy: -87.130 bonds (distance) P-C4' energy: -88.384 flat angles C4'-P-C4' energy: -113.445 flat angles P-C4'-P energy: -78.847 tors. eta vs tors. theta energy: -182.433 Dist. restrs. and SS energy: 5.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -1838.309594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.309594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.504772 (E_RNA) where: Base-Base interactions energy: -1310.688 where: short stacking energy: -537.083 Base-Backbone interact. energy: -2.514 local terms energy: -531.302589 where: bonds (distance) C4'-P energy: -65.707 bonds (distance) P-C4' energy: -90.468 flat angles C4'-P-C4' energy: -115.371 flat angles P-C4'-P energy: -87.081 tors. eta vs tors. theta energy: -172.676 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: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -1778.084234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.084234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.657363 (E_RNA) where: Base-Base interactions energy: -1244.087 where: short stacking energy: -504.789 Base-Backbone interact. energy: -4.076 local terms energy: -535.494941 where: bonds (distance) C4'-P energy: -100.703 bonds (distance) P-C4' energy: -93.606 flat angles C4'-P-C4' energy: -109.109 flat angles P-C4'-P energy: -65.846 tors. eta vs tors. theta energy: -166.231 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -1614.217336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.217336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.010572 (E_RNA) where: Base-Base interactions energy: -1177.684 where: short stacking energy: -461.634 Base-Backbone interact. energy: 0.469 local terms energy: -446.795825 where: bonds (distance) C4'-P energy: -71.432 bonds (distance) P-C4' energy: -88.114 flat angles C4'-P-C4' energy: -90.879 flat angles P-C4'-P energy: -55.005 tors. eta vs tors. theta energy: -141.366 Dist. restrs. and SS energy: 9.793 (S_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: 223 Temperature: 1.350000 Total energy: -1504.759756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.759756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.435585 (E_RNA) where: Base-Base interactions energy: -1075.819 where: short stacking energy: -433.741 Base-Backbone interact. energy: 5.314 local terms energy: -449.930388 where: bonds (distance) C4'-P energy: -80.145 bonds (distance) P-C4' energy: -82.455 flat angles C4'-P-C4' energy: -103.429 flat angles P-C4'-P energy: -57.693 tors. eta vs tors. theta energy: -126.209 Dist. restrs. and SS energy: 15.676 (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: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -2108.585543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.585543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.027666 (E_RNA) where: Base-Base interactions energy: -1486.180 where: short stacking energy: -607.409 Base-Backbone interact. energy: -0.388 local terms energy: -628.459139 where: bonds (distance) C4'-P energy: -90.814 bonds (distance) P-C4' energy: -112.525 flat angles C4'-P-C4' energy: -132.498 flat angles P-C4'-P energy: -98.992 tors. eta vs tors. theta energy: -193.631 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -2077.640519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.640519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.826444 (E_RNA) where: Base-Base interactions energy: -1475.833 where: short stacking energy: -577.735 Base-Backbone interact. energy: -0.531 local terms energy: -605.462162 where: bonds (distance) C4'-P energy: -105.256 bonds (distance) P-C4' energy: -104.506 flat angles C4'-P-C4' energy: -117.902 flat angles P-C4'-P energy: -89.590 tors. eta vs tors. theta energy: -188.209 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -2058.960760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.960760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.667696 (E_RNA) where: Base-Base interactions energy: -1450.734 where: short stacking energy: -591.860 Base-Backbone interact. energy: -0.390 local terms energy: -612.542804 where: bonds (distance) C4'-P energy: -91.321 bonds (distance) P-C4' energy: -110.578 flat angles C4'-P-C4' energy: -127.388 flat angles P-C4'-P energy: -90.440 tors. eta vs tors. theta energy: -192.815 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1952.963931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.963931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.333762 (E_RNA) where: Base-Base interactions energy: -1392.090 where: short stacking energy: -559.354 Base-Backbone interact. energy: 1.247 local terms energy: -566.490499 where: bonds (distance) C4'-P energy: -100.804 bonds (distance) P-C4' energy: -99.674 flat angles C4'-P-C4' energy: -118.570 flat angles P-C4'-P energy: -76.395 tors. eta vs tors. theta energy: -171.047 Dist. restrs. and SS energy: 4.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1965.917639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.917639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.655290 (E_RNA) where: Base-Base interactions energy: -1380.883 where: short stacking energy: -575.687 Base-Backbone interact. energy: -0.551 local terms energy: -588.221838 where: bonds (distance) C4'-P energy: -93.635 bonds (distance) P-C4' energy: -115.823 flat angles C4'-P-C4' energy: -115.459 flat angles P-C4'-P energy: -77.039 tors. eta vs tors. theta energy: -186.266 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: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1910.913503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.913503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.123109 (E_RNA) where: Base-Base interactions energy: -1371.010 where: short stacking energy: -557.417 Base-Backbone interact. energy: 0.195 local terms energy: -547.308153 where: bonds (distance) C4'-P energy: -76.031 bonds (distance) P-C4' energy: -98.838 flat angles C4'-P-C4' energy: -112.304 flat angles P-C4'-P energy: -80.157 tors. eta vs tors. theta energy: -179.978 Dist. restrs. and SS energy: 7.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -1852.430525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.430525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.625511 (E_RNA) where: Base-Base interactions energy: -1338.824 where: short stacking energy: -554.858 Base-Backbone interact. energy: -0.854 local terms energy: -518.947490 where: bonds (distance) C4'-P energy: -83.613 bonds (distance) P-C4' energy: -84.350 flat angles C4'-P-C4' energy: -100.774 flat angles P-C4'-P energy: -71.303 tors. eta vs tors. theta energy: -178.908 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -1775.854531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.854531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.948719 (E_RNA) where: Base-Base interactions energy: -1274.345 where: short stacking energy: -521.959 Base-Backbone interact. energy: 0.905 local terms energy: -508.508473 where: bonds (distance) C4'-P energy: -81.567 bonds (distance) P-C4' energy: -80.838 flat angles C4'-P-C4' energy: -111.490 flat angles P-C4'-P energy: -74.200 tors. eta vs tors. theta energy: -160.414 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -1629.812368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.812368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.072204 (E_RNA) where: Base-Base interactions energy: -1179.619 where: short stacking energy: -461.924 Base-Backbone interact. energy: -3.949 local terms energy: -461.504098 where: bonds (distance) C4'-P energy: -81.629 bonds (distance) P-C4' energy: -81.866 flat angles C4'-P-C4' energy: -101.546 flat angles P-C4'-P energy: -55.818 tors. eta vs tors. theta energy: -140.645 Dist. restrs. and SS energy: 15.260 (S_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: 224 Temperature: 1.350000 Total energy: -1529.510361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1529.510361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1546.799438 (E_RNA) where: Base-Base interactions energy: -1095.466 where: short stacking energy: -418.499 Base-Backbone interact. energy: -1.230 local terms energy: -450.103711 where: bonds (distance) C4'-P energy: -72.700 bonds (distance) P-C4' energy: -84.559 flat angles C4'-P-C4' energy: -106.119 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -127.066 Dist. restrs. and SS energy: 17.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -2089.799468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.799468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.150873 (E_RNA) where: Base-Base interactions energy: -1492.757 where: short stacking energy: -618.447 Base-Backbone interact. energy: -1.290 local terms energy: -601.103765 where: bonds (distance) C4'-P energy: -98.088 bonds (distance) P-C4' energy: -95.472 flat angles C4'-P-C4' energy: -125.562 flat angles P-C4'-P energy: -89.744 tors. eta vs tors. theta energy: -192.238 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -2078.049224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.049224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.079695 (E_RNA) where: Base-Base interactions energy: -1473.959 where: short stacking energy: -599.375 Base-Backbone interact. energy: -1.624 local terms energy: -606.497345 where: bonds (distance) C4'-P energy: -111.206 bonds (distance) P-C4' energy: -105.844 flat angles C4'-P-C4' energy: -127.131 flat angles P-C4'-P energy: -71.691 tors. eta vs tors. theta energy: -190.625 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -2053.050207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.050207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.038057 (E_RNA) where: Base-Base interactions energy: -1463.576 where: short stacking energy: -626.044 Base-Backbone interact. energy: -0.716 local terms energy: -592.745361 where: bonds (distance) C4'-P energy: -83.393 bonds (distance) P-C4' energy: -114.900 flat angles C4'-P-C4' energy: -127.169 flat angles P-C4'-P energy: -81.730 tors. eta vs tors. theta energy: -185.554 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1969.571989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.571989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.437299 (E_RNA) where: Base-Base interactions energy: -1391.884 where: short stacking energy: -558.756 Base-Backbone interact. energy: -1.839 local terms energy: -580.714423 where: bonds (distance) C4'-P energy: -107.695 bonds (distance) P-C4' energy: -92.867 flat angles C4'-P-C4' energy: -118.701 flat angles P-C4'-P energy: -83.033 tors. eta vs tors. theta energy: -178.419 Dist. restrs. and SS energy: 4.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1960.428159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.428159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.983622 (E_RNA) where: Base-Base interactions energy: -1390.858 where: short stacking energy: -577.193 Base-Backbone interact. energy: -0.098 local terms energy: -574.027269 where: bonds (distance) C4'-P energy: -97.000 bonds (distance) P-C4' energy: -96.601 flat angles C4'-P-C4' energy: -117.163 flat angles P-C4'-P energy: -80.500 tors. eta vs tors. theta energy: -182.763 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1881.749685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.749685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.120105 (E_RNA) where: Base-Base interactions energy: -1339.669 where: short stacking energy: -564.621 Base-Backbone interact. energy: 0.549 local terms energy: -548.000038 where: bonds (distance) C4'-P energy: -80.227 bonds (distance) P-C4' energy: -93.443 flat angles C4'-P-C4' energy: -119.449 flat angles P-C4'-P energy: -73.216 tors. eta vs tors. theta energy: -181.665 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -1871.085511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1871.085511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.968500 (E_RNA) where: Base-Base interactions energy: -1336.787 where: short stacking energy: -545.714 Base-Backbone interact. energy: 0.078 local terms energy: -541.260232 where: bonds (distance) C4'-P energy: -84.495 bonds (distance) P-C4' energy: -92.455 flat angles C4'-P-C4' energy: -110.955 flat angles P-C4'-P energy: -76.644 tors. eta vs tors. theta energy: -176.711 Dist. restrs. and SS energy: 6.883 (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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -1780.003095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.003095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.879628 (E_RNA) where: Base-Base interactions energy: -1274.494 where: short stacking energy: -507.566 Base-Backbone interact. energy: -0.479 local terms energy: -511.906670 where: bonds (distance) C4'-P energy: -77.017 bonds (distance) P-C4' energy: -84.392 flat angles C4'-P-C4' energy: -116.364 flat angles P-C4'-P energy: -76.647 tors. eta vs tors. theta energy: -157.487 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -1620.302414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.302414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.747067 (E_RNA) where: Base-Base interactions energy: -1160.892 where: short stacking energy: -440.371 Base-Backbone interact. energy: -2.843 local terms energy: -465.012108 where: bonds (distance) C4'-P energy: -71.179 bonds (distance) P-C4' energy: -81.255 flat angles C4'-P-C4' energy: -108.923 flat angles P-C4'-P energy: -64.846 tors. eta vs tors. theta energy: -138.810 Dist. restrs. and SS energy: 8.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -1485.216669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1485.216669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1506.491149 (E_RNA) where: Base-Base interactions energy: -1075.805 where: short stacking energy: -414.590 Base-Backbone interact. energy: -0.787 local terms energy: -429.899124 where: bonds (distance) C4'-P energy: -74.273 bonds (distance) P-C4' energy: -80.008 flat angles C4'-P-C4' energy: -98.439 flat angles P-C4'-P energy: -52.417 tors. eta vs tors. theta energy: -124.762 Dist. restrs. and SS energy: 21.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -2109.113475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.113475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.616386 (E_RNA) where: Base-Base interactions energy: -1491.315 where: short stacking energy: -610.096 Base-Backbone interact. energy: -0.702 local terms energy: -622.599795 where: bonds (distance) C4'-P energy: -97.496 bonds (distance) P-C4' energy: -116.757 flat angles C4'-P-C4' energy: -120.770 flat angles P-C4'-P energy: -91.299 tors. eta vs tors. theta energy: -196.279 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -2070.156889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.156889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.352879 (E_RNA) where: Base-Base interactions energy: -1477.157 where: short stacking energy: -587.556 Base-Backbone interact. energy: -2.581 local terms energy: -595.614657 where: bonds (distance) C4'-P energy: -101.315 bonds (distance) P-C4' energy: -91.919 flat angles C4'-P-C4' energy: -124.620 flat angles P-C4'-P energy: -85.558 tors. eta vs tors. theta energy: -192.201 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: 226 Temperature: 1.000000 Total energy: -2045.762280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.762280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.980080 (E_RNA) where: Base-Base interactions energy: -1464.307 where: short stacking energy: -592.231 Base-Backbone interact. energy: 0.421 local terms energy: -585.094585 where: bonds (distance) C4'-P energy: -95.562 bonds (distance) P-C4' energy: -98.175 flat angles C4'-P-C4' energy: -123.329 flat angles P-C4'-P energy: -83.028 tors. eta vs tors. theta energy: -185.001 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -2000.129461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.129461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.418263 (E_RNA) where: Base-Base interactions energy: -1427.829 where: short stacking energy: -580.289 Base-Backbone interact. energy: 3.065 local terms energy: -580.654435 where: bonds (distance) C4'-P energy: -84.709 bonds (distance) P-C4' energy: -111.757 flat angles C4'-P-C4' energy: -117.373 flat angles P-C4'-P energy: -80.287 tors. eta vs tors. theta energy: -186.528 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1956.403174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.403174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.597078 (E_RNA) where: Base-Base interactions energy: -1410.771 where: short stacking energy: -585.267 Base-Backbone interact. energy: -0.253 local terms energy: -551.572168 where: bonds (distance) C4'-P energy: -86.280 bonds (distance) P-C4' energy: -86.068 flat angles C4'-P-C4' energy: -107.332 flat angles P-C4'-P energy: -82.683 tors. eta vs tors. theta energy: -189.210 Dist. restrs. and SS energy: 6.194 (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: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -1867.694614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.694614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.114143 (E_RNA) where: Base-Base interactions energy: -1336.787 where: short stacking energy: -548.307 Base-Backbone interact. energy: -0.099 local terms energy: -535.228805 where: bonds (distance) C4'-P energy: -88.471 bonds (distance) P-C4' energy: -89.205 flat angles C4'-P-C4' energy: -109.322 flat angles P-C4'-P energy: -78.029 tors. eta vs tors. theta energy: -170.201 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: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -1843.689216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.689216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.780573 (E_RNA) where: Base-Base interactions energy: -1328.917 where: short stacking energy: -539.518 Base-Backbone interact. energy: -1.364 local terms energy: -519.499679 where: bonds (distance) C4'-P energy: -88.684 bonds (distance) P-C4' energy: -72.323 flat angles C4'-P-C4' energy: -111.122 flat angles P-C4'-P energy: -70.756 tors. eta vs tors. theta energy: -176.614 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: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -1809.522411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.522411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.041603 (E_RNA) where: Base-Base interactions energy: -1297.889 where: short stacking energy: -521.210 Base-Backbone interact. energy: -0.483 local terms energy: -516.669967 where: bonds (distance) C4'-P energy: -83.826 bonds (distance) P-C4' energy: -92.420 flat angles C4'-P-C4' energy: -103.714 flat angles P-C4'-P energy: -70.024 tors. eta vs tors. theta energy: -166.686 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -1678.795746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.795746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.036946 (E_RNA) where: Base-Base interactions energy: -1192.166 where: short stacking energy: -492.515 Base-Backbone interact. energy: -1.294 local terms energy: -497.577435 where: bonds (distance) C4'-P energy: -75.128 bonds (distance) P-C4' energy: -90.834 flat angles C4'-P-C4' energy: -110.974 flat angles P-C4'-P energy: -69.308 tors. eta vs tors. theta energy: -151.333 Dist. restrs. and SS energy: 12.241 (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: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -1500.576324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.576324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1514.723220 (E_RNA) where: Base-Base interactions energy: -1074.229 where: short stacking energy: -398.312 Base-Backbone interact. energy: 2.110 local terms energy: -442.604283 where: bonds (distance) C4'-P energy: -85.969 bonds (distance) P-C4' energy: -78.216 flat angles C4'-P-C4' energy: -92.338 flat angles P-C4'-P energy: -55.376 tors. eta vs tors. theta energy: -130.706 Dist. restrs. and SS energy: 14.147 (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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -2103.024411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.024411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.605006 (E_RNA) where: Base-Base interactions energy: -1501.450 where: short stacking energy: -609.534 Base-Backbone interact. energy: -1.798 local terms energy: -607.357179 where: bonds (distance) C4'-P energy: -109.294 bonds (distance) P-C4' energy: -113.015 flat angles C4'-P-C4' energy: -120.639 flat angles P-C4'-P energy: -79.406 tors. eta vs tors. theta energy: -185.004 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -2066.731928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.731928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.445040 (E_RNA) where: Base-Base interactions energy: -1480.647 where: short stacking energy: -593.912 Base-Backbone interact. energy: -1.775 local terms energy: -588.023153 where: bonds (distance) C4'-P energy: -93.416 bonds (distance) P-C4' energy: -98.146 flat angles C4'-P-C4' energy: -130.010 flat angles P-C4'-P energy: -77.943 tors. eta vs tors. theta energy: -188.508 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -2022.341903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.341903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.929245 (E_RNA) where: Base-Base interactions energy: -1427.472 where: short stacking energy: -579.700 Base-Backbone interact. energy: -0.210 local terms energy: -599.246556 where: bonds (distance) C4'-P energy: -96.688 bonds (distance) P-C4' energy: -100.225 flat angles C4'-P-C4' energy: -127.255 flat angles P-C4'-P energy: -88.040 tors. eta vs tors. theta energy: -187.039 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1975.040748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.040748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.808627 (E_RNA) where: Base-Base interactions energy: -1428.420 where: short stacking energy: -585.118 Base-Backbone interact. energy: -0.273 local terms energy: -551.115473 where: bonds (distance) C4'-P energy: -73.927 bonds (distance) P-C4' energy: -109.203 flat angles C4'-P-C4' energy: -108.691 flat angles P-C4'-P energy: -72.481 tors. eta vs tors. theta energy: -186.813 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -1945.178283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.178283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.178980 (E_RNA) where: Base-Base interactions energy: -1387.804 where: short stacking energy: -589.606 Base-Backbone interact. energy: -0.571 local terms energy: -562.804452 where: bonds (distance) C4'-P energy: -93.028 bonds (distance) P-C4' energy: -88.796 flat angles C4'-P-C4' energy: -115.544 flat angles P-C4'-P energy: -81.455 tors. eta vs tors. theta energy: -183.982 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1884.570035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.570035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.455518 (E_RNA) where: Base-Base interactions energy: -1353.284 where: short stacking energy: -563.306 Base-Backbone interact. energy: -0.197 local terms energy: -536.975074 where: bonds (distance) C4'-P energy: -87.542 bonds (distance) P-C4' energy: -89.725 flat angles C4'-P-C4' energy: -105.244 flat angles P-C4'-P energy: -83.561 tors. eta vs tors. theta energy: -170.903 Dist. restrs. and SS energy: 5.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -1850.678605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.678605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.524756 (E_RNA) where: Base-Base interactions energy: -1312.269 where: short stacking energy: -529.865 Base-Backbone interact. energy: -0.983 local terms energy: -544.273288 where: bonds (distance) C4'-P energy: -96.420 bonds (distance) P-C4' energy: -82.514 flat angles C4'-P-C4' energy: -113.827 flat angles P-C4'-P energy: -81.218 tors. eta vs tors. theta energy: -170.295 Dist. restrs. and SS energy: 6.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -1776.990785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.990785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.348361 (E_RNA) where: Base-Base interactions energy: -1260.601 where: short stacking energy: -527.377 Base-Backbone interact. energy: 0.056 local terms energy: -521.802757 where: bonds (distance) C4'-P energy: -85.047 bonds (distance) P-C4' energy: -93.697 flat angles C4'-P-C4' energy: -115.712 flat angles P-C4'-P energy: -66.160 tors. eta vs tors. theta energy: -161.188 Dist. restrs. and SS energy: 5.358 (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: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -1683.777627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.777627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.369368 (E_RNA) where: Base-Base interactions energy: -1217.169 where: short stacking energy: -495.852 Base-Backbone interact. energy: -0.630 local terms energy: -477.571052 where: bonds (distance) C4'-P energy: -85.160 bonds (distance) P-C4' energy: -78.789 flat angles C4'-P-C4' energy: -92.469 flat angles P-C4'-P energy: -66.248 tors. eta vs tors. theta energy: -154.906 Dist. restrs. and SS energy: 11.592 (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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -1533.260429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.260429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.116317 (E_RNA) where: Base-Base interactions energy: -1113.747 where: short stacking energy: -434.869 Base-Backbone interact. energy: 0.069 local terms energy: -435.438064 where: bonds (distance) C4'-P energy: -88.206 bonds (distance) P-C4' energy: -85.258 flat angles C4'-P-C4' energy: -87.533 flat angles P-C4'-P energy: -56.263 tors. eta vs tors. theta energy: -118.179 Dist. restrs. and SS energy: 15.856 (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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -2106.168201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.168201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.769417 (E_RNA) where: Base-Base interactions energy: -1504.700 where: short stacking energy: -604.295 Base-Backbone interact. energy: -1.138 local terms energy: -608.931729 where: bonds (distance) C4'-P energy: -102.535 bonds (distance) P-C4' energy: -107.427 flat angles C4'-P-C4' energy: -126.713 flat angles P-C4'-P energy: -84.152 tors. eta vs tors. theta energy: -188.104 Dist. restrs. and SS energy: 8.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -2076.654805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.654805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.799756 (E_RNA) where: Base-Base interactions energy: -1481.721 where: short stacking energy: -614.163 Base-Backbone interact. energy: -2.897 local terms energy: -598.181798 where: bonds (distance) C4'-P energy: -95.978 bonds (distance) P-C4' energy: -99.134 flat angles C4'-P-C4' energy: -126.105 flat angles P-C4'-P energy: -87.752 tors. eta vs tors. theta energy: -189.213 Dist. restrs. and SS energy: 6.145 (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: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -2013.709452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.709452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.792721 (E_RNA) where: Base-Base interactions energy: -1435.799 where: short stacking energy: -593.160 Base-Backbone interact. energy: 1.193 local terms energy: -583.187315 where: bonds (distance) C4'-P energy: -97.298 bonds (distance) P-C4' energy: -110.857 flat angles C4'-P-C4' energy: -115.788 flat angles P-C4'-P energy: -78.847 tors. eta vs tors. theta energy: -180.397 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1997.354107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.354107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.058037 (E_RNA) where: Base-Base interactions energy: -1451.107 where: short stacking energy: -589.145 Base-Backbone interact. energy: 0.882 local terms energy: -551.833383 where: bonds (distance) C4'-P energy: -89.641 bonds (distance) P-C4' energy: -80.918 flat angles C4'-P-C4' energy: -117.341 flat angles P-C4'-P energy: -82.445 tors. eta vs tors. theta energy: -181.488 Dist. restrs. and SS energy: 4.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1969.087014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.087014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.576866 (E_RNA) where: Base-Base interactions energy: -1405.314 where: short stacking energy: -574.635 Base-Backbone interact. energy: -0.757 local terms energy: -569.506228 where: bonds (distance) C4'-P energy: -95.189 bonds (distance) P-C4' energy: -93.055 flat angles C4'-P-C4' energy: -112.605 flat angles P-C4'-P energy: -77.243 tors. eta vs tors. theta energy: -191.414 Dist. restrs. and SS energy: 6.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1853.378226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1853.378226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.460994 (E_RNA) where: Base-Base interactions energy: -1330.084 where: short stacking energy: -546.160 Base-Backbone interact. energy: -1.444 local terms energy: -529.932486 where: bonds (distance) C4'-P energy: -82.299 bonds (distance) P-C4' energy: -82.217 flat angles C4'-P-C4' energy: -110.362 flat angles P-C4'-P energy: -78.790 tors. eta vs tors. theta energy: -176.264 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: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1827.135333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.135333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.123448 (E_RNA) where: Base-Base interactions energy: -1308.906 where: short stacking energy: -546.213 Base-Backbone interact. energy: -0.389 local terms energy: -523.828354 where: bonds (distance) C4'-P energy: -90.278 bonds (distance) P-C4' energy: -88.584 flat angles C4'-P-C4' energy: -100.503 flat angles P-C4'-P energy: -70.512 tors. eta vs tors. theta energy: -173.951 Dist. restrs. and SS energy: 5.988 (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: 1 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -1773.541042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.541042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.955094 (E_RNA) where: Base-Base interactions energy: -1301.138 where: short stacking energy: -506.391 Base-Backbone interact. energy: -1.621 local terms energy: -477.196771 where: bonds (distance) C4'-P energy: -65.755 bonds (distance) P-C4' energy: -81.463 flat angles C4'-P-C4' energy: -99.534 flat angles P-C4'-P energy: -67.329 tors. eta vs tors. theta energy: -163.114 Dist. restrs. and SS energy: 6.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -1642.694372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.694372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.777181 (E_RNA) where: Base-Base interactions energy: -1184.784 where: short stacking energy: -451.922 Base-Backbone interact. energy: 0.520 local terms energy: -468.512387 where: bonds (distance) C4'-P energy: -66.934 bonds (distance) P-C4' energy: -77.455 flat angles C4'-P-C4' energy: -109.147 flat angles P-C4'-P energy: -73.146 tors. eta vs tors. theta energy: -141.831 Dist. restrs. and SS energy: 10.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -1516.135762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1516.135762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.047159 (E_RNA) where: Base-Base interactions energy: -1094.929 where: short stacking energy: -440.839 Base-Backbone interact. energy: 2.387 local terms energy: -436.505036 where: bonds (distance) C4'-P energy: -91.323 bonds (distance) P-C4' energy: -73.438 flat angles C4'-P-C4' energy: -88.189 flat angles P-C4'-P energy: -57.946 tors. eta vs tors. theta energy: -125.608 Dist. restrs. and SS energy: 12.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -2113.723937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.723937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.012097 (E_RNA) where: Base-Base interactions energy: -1502.897 where: short stacking energy: -607.823 Base-Backbone interact. energy: -1.277 local terms energy: -617.837785 where: bonds (distance) C4'-P energy: -100.144 bonds (distance) P-C4' energy: -110.662 flat angles C4'-P-C4' energy: -122.066 flat angles P-C4'-P energy: -94.861 tors. eta vs tors. theta energy: -190.105 Dist. restrs. and SS energy: 8.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -2078.931543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.931543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.093994 (E_RNA) where: Base-Base interactions energy: -1474.897 where: short stacking energy: -612.456 Base-Backbone interact. energy: -2.732 local terms energy: -605.465777 where: bonds (distance) C4'-P energy: -110.509 bonds (distance) P-C4' energy: -105.550 flat angles C4'-P-C4' energy: -117.311 flat angles P-C4'-P energy: -81.871 tors. eta vs tors. theta energy: -190.225 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -2018.158172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.158172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.960769 (E_RNA) where: Base-Base interactions energy: -1428.001 where: short stacking energy: -577.723 Base-Backbone interact. energy: -1.173 local terms energy: -592.786849 where: bonds (distance) C4'-P energy: -96.594 bonds (distance) P-C4' energy: -103.647 flat angles C4'-P-C4' energy: -128.605 flat angles P-C4'-P energy: -79.506 tors. eta vs tors. theta energy: -184.434 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1992.170323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.170323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.772672 (E_RNA) where: Base-Base interactions energy: -1413.630 where: short stacking energy: -584.549 Base-Backbone interact. energy: -0.609 local terms energy: -581.534005 where: bonds (distance) C4'-P energy: -89.744 bonds (distance) P-C4' energy: -108.116 flat angles C4'-P-C4' energy: -125.702 flat angles P-C4'-P energy: -75.432 tors. eta vs tors. theta energy: -182.540 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1941.172399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.172399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.027342 (E_RNA) where: Base-Base interactions energy: -1389.961 where: short stacking energy: -568.455 Base-Backbone interact. energy: -0.952 local terms energy: -554.114206 where: bonds (distance) C4'-P energy: -82.552 bonds (distance) P-C4' energy: -94.354 flat angles C4'-P-C4' energy: -107.584 flat angles P-C4'-P energy: -91.309 tors. eta vs tors. theta energy: -178.315 Dist. restrs. and SS energy: 3.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1866.355941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.355941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.113073 (E_RNA) where: Base-Base interactions energy: -1323.964 where: short stacking energy: -539.440 Base-Backbone interact. energy: -0.524 local terms energy: -549.625425 where: bonds (distance) C4'-P energy: -84.818 bonds (distance) P-C4' energy: -83.515 flat angles C4'-P-C4' energy: -122.150 flat angles P-C4'-P energy: -85.069 tors. eta vs tors. theta energy: -174.073 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -1834.692956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.692956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.248718 (E_RNA) where: Base-Base interactions energy: -1312.808 where: short stacking energy: -522.520 Base-Backbone interact. energy: -1.256 local terms energy: -528.185219 where: bonds (distance) C4'-P energy: -94.665 bonds (distance) P-C4' energy: -99.270 flat angles C4'-P-C4' energy: -99.282 flat angles P-C4'-P energy: -62.206 tors. eta vs tors. theta energy: -172.761 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: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -1766.298395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.298395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.712550 (E_RNA) where: Base-Base interactions energy: -1251.700 where: short stacking energy: -494.118 Base-Backbone interact. energy: -0.317 local terms energy: -521.695946 where: bonds (distance) C4'-P energy: -85.319 bonds (distance) P-C4' energy: -89.785 flat angles C4'-P-C4' energy: -115.061 flat angles P-C4'-P energy: -77.958 tors. eta vs tors. theta energy: -153.573 Dist. restrs. and SS energy: 7.414 (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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -1623.252587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.252587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.173477 (E_RNA) where: Base-Base interactions energy: -1161.282 where: short stacking energy: -449.197 Base-Backbone interact. energy: -2.675 local terms energy: -475.215996 where: bonds (distance) C4'-P energy: -70.786 bonds (distance) P-C4' energy: -86.141 flat angles C4'-P-C4' energy: -95.483 flat angles P-C4'-P energy: -78.128 tors. eta vs tors. theta energy: -144.678 Dist. restrs. and SS energy: 15.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -1518.046892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1518.046892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1529.940753 (E_RNA) where: Base-Base interactions energy: -1114.875 where: short stacking energy: -428.406 Base-Backbone interact. energy: -1.149 local terms energy: -413.917337 where: bonds (distance) C4'-P energy: -77.415 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -95.449 flat angles P-C4'-P energy: -51.936 tors. eta vs tors. theta energy: -122.688 Dist. restrs. and SS energy: 11.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -2104.287532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.287532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.992064 (E_RNA) where: Base-Base interactions energy: -1487.403 where: short stacking energy: -621.241 Base-Backbone interact. energy: -1.147 local terms energy: -623.442283 where: bonds (distance) C4'-P energy: -108.698 bonds (distance) P-C4' energy: -112.986 flat angles C4'-P-C4' energy: -129.765 flat angles P-C4'-P energy: -85.313 tors. eta vs tors. theta energy: -186.679 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -2068.999220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.999220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.140850 (E_RNA) where: Base-Base interactions energy: -1469.478 where: short stacking energy: -610.748 Base-Backbone interact. energy: -1.135 local terms energy: -603.527251 where: bonds (distance) C4'-P energy: -102.864 bonds (distance) P-C4' energy: -113.523 flat angles C4'-P-C4' energy: -118.606 flat angles P-C4'-P energy: -75.835 tors. eta vs tors. theta energy: -192.700 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1990.439159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.439159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.619497 (E_RNA) where: Base-Base interactions energy: -1396.026 where: short stacking energy: -574.723 Base-Backbone interact. energy: -1.675 local terms energy: -597.917653 where: bonds (distance) C4'-P energy: -97.219 bonds (distance) P-C4' energy: -110.687 flat angles C4'-P-C4' energy: -123.507 flat angles P-C4'-P energy: -81.937 tors. eta vs tors. theta energy: -184.568 Dist. restrs. and SS energy: 5.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -2019.016977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.016977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.092186 (E_RNA) where: Base-Base interactions energy: -1439.224 where: short stacking energy: -598.958 Base-Backbone interact. energy: 1.123 local terms energy: -586.990701 where: bonds (distance) C4'-P energy: -93.814 bonds (distance) P-C4' energy: -94.787 flat angles C4'-P-C4' energy: -125.606 flat angles P-C4'-P energy: -80.304 tors. eta vs tors. theta energy: -192.480 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1957.031109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.031109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.339284 (E_RNA) where: Base-Base interactions energy: -1414.030 where: short stacking energy: -583.809 Base-Backbone interact. energy: -0.340 local terms energy: -547.969539 where: bonds (distance) C4'-P energy: -87.981 bonds (distance) P-C4' energy: -81.939 flat angles C4'-P-C4' energy: -119.324 flat angles P-C4'-P energy: -81.989 tors. eta vs tors. theta energy: -176.738 Dist. restrs. and SS energy: 5.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -1849.528892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1849.528892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.323669 (E_RNA) where: Base-Base interactions energy: -1299.458 where: short stacking energy: -534.298 Base-Backbone interact. energy: 0.686 local terms energy: -557.551677 where: bonds (distance) C4'-P energy: -85.108 bonds (distance) P-C4' energy: -104.349 flat angles C4'-P-C4' energy: -123.285 flat angles P-C4'-P energy: -80.049 tors. eta vs tors. theta energy: -164.760 Dist. restrs. and SS energy: 6.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -1816.200324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.200324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.717810 (E_RNA) where: Base-Base interactions energy: -1294.619 where: short stacking energy: -526.745 Base-Backbone interact. energy: -1.703 local terms energy: -527.395858 where: bonds (distance) C4'-P energy: -83.970 bonds (distance) P-C4' energy: -94.359 flat angles C4'-P-C4' energy: -99.303 flat angles P-C4'-P energy: -76.503 tors. eta vs tors. theta energy: -173.261 Dist. restrs. and SS energy: 7.517 (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: 1 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -1772.992175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.992175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.030580 (E_RNA) where: Base-Base interactions energy: -1295.397 where: short stacking energy: -500.175 Base-Backbone interact. energy: 1.148 local terms energy: -482.781201 where: bonds (distance) C4'-P energy: -67.510 bonds (distance) P-C4' energy: -68.733 flat angles C4'-P-C4' energy: -106.478 flat angles P-C4'-P energy: -73.528 tors. eta vs tors. theta energy: -166.532 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -1607.602741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.602741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.381543 (E_RNA) where: Base-Base interactions energy: -1174.840 where: short stacking energy: -460.141 Base-Backbone interact. energy: 2.498 local terms energy: -448.039131 where: bonds (distance) C4'-P energy: -79.458 bonds (distance) P-C4' energy: -77.732 flat angles C4'-P-C4' energy: -94.454 flat angles P-C4'-P energy: -61.445 tors. eta vs tors. theta energy: -134.950 Dist. restrs. and SS energy: 12.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -1527.013754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.013754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1545.006430 (E_RNA) where: Base-Base interactions energy: -1093.618 where: short stacking energy: -429.905 Base-Backbone interact. energy: -0.383 local terms energy: -451.005688 where: bonds (distance) C4'-P energy: -86.441 bonds (distance) P-C4' energy: -84.454 flat angles C4'-P-C4' energy: -92.734 flat angles P-C4'-P energy: -55.272 tors. eta vs tors. theta energy: -132.104 Dist. restrs. and SS energy: 17.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -2104.902461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.902461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.671127 (E_RNA) where: Base-Base interactions energy: -1513.085 where: short stacking energy: -621.087 Base-Backbone interact. energy: 1.312 local terms energy: -598.898105 where: bonds (distance) C4'-P energy: -97.680 bonds (distance) P-C4' energy: -95.289 flat angles C4'-P-C4' energy: -122.621 flat angles P-C4'-P energy: -92.128 tors. eta vs tors. theta energy: -191.181 Dist. restrs. and SS energy: 5.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -2044.526492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.526492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.839806 (E_RNA) where: Base-Base interactions energy: -1469.618 where: short stacking energy: -588.113 Base-Backbone interact. energy: -1.369 local terms energy: -578.852028 where: bonds (distance) C4'-P energy: -81.013 bonds (distance) P-C4' energy: -103.355 flat angles C4'-P-C4' energy: -128.842 flat angles P-C4'-P energy: -77.189 tors. eta vs tors. theta energy: -188.454 Dist. restrs. and SS energy: 5.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -2012.729024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.729024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.787203 (E_RNA) where: Base-Base interactions energy: -1435.574 where: short stacking energy: -609.044 Base-Backbone interact. energy: -0.769 local terms energy: -582.443524 where: bonds (distance) C4'-P energy: -94.928 bonds (distance) P-C4' energy: -94.048 flat angles C4'-P-C4' energy: -121.039 flat angles P-C4'-P energy: -84.586 tors. eta vs tors. theta energy: -187.842 Dist. restrs. and SS energy: 6.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1988.087632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.087632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.618170 (E_RNA) where: Base-Base interactions energy: -1425.850 where: short stacking energy: -579.855 Base-Backbone interact. energy: -0.674 local terms energy: -567.094877 where: bonds (distance) C4'-P energy: -101.783 bonds (distance) P-C4' energy: -92.979 flat angles C4'-P-C4' energy: -114.255 flat angles P-C4'-P energy: -77.217 tors. eta vs tors. theta energy: -180.861 Dist. restrs. and SS energy: 5.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -1956.259709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.259709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.524787 (E_RNA) where: Base-Base interactions energy: -1399.216 where: short stacking energy: -562.175 Base-Backbone interact. energy: -0.005 local terms energy: -562.304077 where: bonds (distance) C4'-P energy: -87.904 bonds (distance) P-C4' energy: -101.702 flat angles C4'-P-C4' energy: -119.496 flat angles P-C4'-P energy: -75.069 tors. eta vs tors. theta energy: -178.133 Dist. restrs. and SS energy: 5.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1855.319370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.319370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.678792 (E_RNA) where: Base-Base interactions energy: -1311.668 where: short stacking energy: -539.775 Base-Backbone interact. energy: -0.250 local terms energy: -550.760733 where: bonds (distance) C4'-P energy: -91.123 bonds (distance) P-C4' energy: -95.749 flat angles C4'-P-C4' energy: -110.723 flat angles P-C4'-P energy: -80.904 tors. eta vs tors. theta energy: -172.262 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1810.633845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.633845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.699312 (E_RNA) where: Base-Base interactions energy: -1280.684 where: short stacking energy: -519.686 Base-Backbone interact. energy: 0.006 local terms energy: -535.021076 where: bonds (distance) C4'-P energy: -87.257 bonds (distance) P-C4' energy: -88.920 flat angles C4'-P-C4' energy: -119.181 flat angles P-C4'-P energy: -72.694 tors. eta vs tors. theta energy: -166.968 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -1817.769188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.769188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.758384 (E_RNA) where: Base-Base interactions energy: -1314.041 where: short stacking energy: -532.070 Base-Backbone interact. energy: -0.636 local terms energy: -511.081596 where: bonds (distance) C4'-P energy: -73.275 bonds (distance) P-C4' energy: -80.517 flat angles C4'-P-C4' energy: -121.401 flat angles P-C4'-P energy: -66.215 tors. eta vs tors. theta energy: -169.674 Dist. restrs. and SS energy: 7.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -1666.156500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.156500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.156428 (E_RNA) where: Base-Base interactions energy: -1223.348 where: short stacking energy: -477.048 Base-Backbone interact. energy: -1.429 local terms energy: -448.379367 where: bonds (distance) C4'-P energy: -78.068 bonds (distance) P-C4' energy: -75.282 flat angles C4'-P-C4' energy: -93.708 flat angles P-C4'-P energy: -54.197 tors. eta vs tors. theta energy: -147.125 Dist. restrs. and SS energy: 7.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -1500.714083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1500.714083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.388721 (E_RNA) where: Base-Base interactions energy: -1080.159 where: short stacking energy: -406.789 Base-Backbone interact. energy: -2.010 local terms energy: -438.220067 where: bonds (distance) C4'-P energy: -78.970 bonds (distance) P-C4' energy: -90.253 flat angles C4'-P-C4' energy: -92.193 flat angles P-C4'-P energy: -49.529 tors. eta vs tors. theta energy: -127.275 Dist. restrs. and SS energy: 19.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -2127.590240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.590240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.664918 (E_RNA) where: Base-Base interactions energy: -1528.325 where: short stacking energy: -624.670 Base-Backbone interact. energy: -0.943 local terms energy: -605.397796 where: bonds (distance) C4'-P energy: -101.800 bonds (distance) P-C4' energy: -104.512 flat angles C4'-P-C4' energy: -122.509 flat angles P-C4'-P energy: -81.646 tors. eta vs tors. theta energy: -194.931 Dist. restrs. and SS energy: 7.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -2091.803423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.803423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.450229 (E_RNA) where: Base-Base interactions energy: -1490.358 where: short stacking energy: -583.065 Base-Backbone interact. energy: -1.040 local terms energy: -606.051464 where: bonds (distance) C4'-P energy: -109.183 bonds (distance) P-C4' energy: -108.797 flat angles C4'-P-C4' energy: -126.804 flat angles P-C4'-P energy: -74.753 tors. eta vs tors. theta energy: -186.514 Dist. restrs. and SS energy: 5.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -2017.196496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.196496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.741261 (E_RNA) where: Base-Base interactions energy: -1424.869 where: short stacking energy: -597.798 Base-Backbone interact. energy: 0.475 local terms energy: -597.347837 where: bonds (distance) C4'-P energy: -90.691 bonds (distance) P-C4' energy: -104.699 flat angles C4'-P-C4' energy: -116.148 flat angles P-C4'-P energy: -88.896 tors. eta vs tors. theta energy: -196.913 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -2023.688716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.688716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.698785 (E_RNA) where: Base-Base interactions energy: -1446.606 where: short stacking energy: -591.206 Base-Backbone interact. energy: -2.207 local terms energy: -580.885506 where: bonds (distance) C4'-P energy: -107.847 bonds (distance) P-C4' energy: -85.029 flat angles C4'-P-C4' energy: -120.322 flat angles P-C4'-P energy: -84.673 tors. eta vs tors. theta energy: -183.015 Dist. restrs. and SS energy: 6.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1959.372186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.372186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.152121 (E_RNA) where: Base-Base interactions energy: -1389.724 where: short stacking energy: -566.095 Base-Backbone interact. energy: -0.578 local terms energy: -574.849811 where: bonds (distance) C4'-P energy: -91.403 bonds (distance) P-C4' energy: -96.213 flat angles C4'-P-C4' energy: -123.604 flat angles P-C4'-P energy: -77.348 tors. eta vs tors. theta energy: -186.282 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1909.501898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.501898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.964545 (E_RNA) where: Base-Base interactions energy: -1374.995 where: short stacking energy: -559.948 Base-Backbone interact. energy: -1.015 local terms energy: -537.954703 where: bonds (distance) C4'-P energy: -81.891 bonds (distance) P-C4' energy: -93.879 flat angles C4'-P-C4' energy: -111.412 flat angles P-C4'-P energy: -74.252 tors. eta vs tors. theta energy: -176.521 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: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -1802.126729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.126729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.532688 (E_RNA) where: Base-Base interactions energy: -1296.683 where: short stacking energy: -510.636 Base-Backbone interact. energy: -1.592 local terms energy: -508.257372 where: bonds (distance) C4'-P energy: -93.464 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -104.692 flat angles P-C4'-P energy: -63.509 tors. eta vs tors. theta energy: -166.476 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -1766.591243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.591243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.957361 (E_RNA) where: Base-Base interactions energy: -1295.154 where: short stacking energy: -543.218 Base-Backbone interact. energy: 1.483 local terms energy: -478.285985 where: bonds (distance) C4'-P energy: -80.545 bonds (distance) P-C4' energy: -65.847 flat angles C4'-P-C4' energy: -104.584 flat angles P-C4'-P energy: -67.845 tors. eta vs tors. theta energy: -159.465 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: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -1656.713772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.713772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.631519 (E_RNA) where: Base-Base interactions energy: -1198.932 where: short stacking energy: -475.911 Base-Backbone interact. energy: -1.770 local terms energy: -463.928659 where: bonds (distance) C4'-P energy: -91.381 bonds (distance) P-C4' energy: -66.410 flat angles C4'-P-C4' energy: -101.666 flat angles P-C4'-P energy: -73.244 tors. eta vs tors. theta energy: -131.228 Dist. restrs. and SS energy: 7.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -1546.815153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.815153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1564.788354 (E_RNA) where: Base-Base interactions energy: -1153.838 where: short stacking energy: -463.401 Base-Backbone interact. energy: 1.488 local terms energy: -412.438738 where: bonds (distance) C4'-P energy: -71.822 bonds (distance) P-C4' energy: -69.863 flat angles C4'-P-C4' energy: -67.143 flat angles P-C4'-P energy: -64.729 tors. eta vs tors. theta energy: -138.882 Dist. restrs. and SS energy: 17.973 (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: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -2098.488277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.488277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.708015 (E_RNA) where: Base-Base interactions energy: -1490.309 where: short stacking energy: -606.234 Base-Backbone interact. energy: -0.672 local terms energy: -613.726840 where: bonds (distance) C4'-P energy: -109.967 bonds (distance) P-C4' energy: -103.130 flat angles C4'-P-C4' energy: -116.018 flat angles P-C4'-P energy: -89.615 tors. eta vs tors. theta energy: -194.997 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -2098.284486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.284486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.966291 (E_RNA) where: Base-Base interactions energy: -1490.796 where: short stacking energy: -615.061 Base-Backbone interact. energy: 0.539 local terms energy: -613.709353 where: bonds (distance) C4'-P energy: -104.824 bonds (distance) P-C4' energy: -109.709 flat angles C4'-P-C4' energy: -120.379 flat angles P-C4'-P energy: -84.446 tors. eta vs tors. theta energy: -194.351 Dist. restrs. and SS energy: 5.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -2012.624176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.624176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.278073 (E_RNA) where: Base-Base interactions energy: -1432.819 where: short stacking energy: -591.921 Base-Backbone interact. energy: -0.032 local terms energy: -585.426756 where: bonds (distance) C4'-P energy: -104.156 bonds (distance) P-C4' energy: -96.222 flat angles C4'-P-C4' energy: -124.203 flat angles P-C4'-P energy: -76.729 tors. eta vs tors. theta energy: -184.117 Dist. restrs. and SS energy: 5.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1974.732804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.732804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.539166 (E_RNA) where: Base-Base interactions energy: -1406.275 where: short stacking energy: -577.401 Base-Backbone interact. energy: 1.563 local terms energy: -574.827411 where: bonds (distance) C4'-P energy: -99.985 bonds (distance) P-C4' energy: -85.825 flat angles C4'-P-C4' energy: -117.608 flat angles P-C4'-P energy: -85.402 tors. eta vs tors. theta energy: -186.008 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1959.924470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.924470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.848863 (E_RNA) where: Base-Base interactions energy: -1394.944 where: short stacking energy: -561.791 Base-Backbone interact. energy: -0.734 local terms energy: -570.170682 where: bonds (distance) C4'-P energy: -96.500 bonds (distance) P-C4' energy: -90.999 flat angles C4'-P-C4' energy: -117.860 flat angles P-C4'-P energy: -83.165 tors. eta vs tors. theta energy: -181.647 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -1874.710467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.710467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.252279 (E_RNA) where: Base-Base interactions energy: -1360.517 where: short stacking energy: -557.657 Base-Backbone interact. energy: -1.373 local terms energy: -520.361715 where: bonds (distance) C4'-P energy: -77.664 bonds (distance) P-C4' energy: -84.452 flat angles C4'-P-C4' energy: -109.379 flat angles P-C4'-P energy: -78.668 tors. eta vs tors. theta energy: -170.198 Dist. restrs. and SS energy: 7.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -1830.473957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.473957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.818457 (E_RNA) where: Base-Base interactions energy: -1309.964 where: short stacking energy: -516.977 Base-Backbone interact. energy: -1.032 local terms energy: -523.823033 where: bonds (distance) C4'-P energy: -85.283 bonds (distance) P-C4' energy: -95.386 flat angles C4'-P-C4' energy: -103.416 flat angles P-C4'-P energy: -72.330 tors. eta vs tors. theta energy: -167.408 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -1688.240629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.240629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.372935 (E_RNA) where: Base-Base interactions energy: -1205.127 where: short stacking energy: -473.845 Base-Backbone interact. energy: -2.554 local terms energy: -493.691748 where: bonds (distance) C4'-P energy: -80.919 bonds (distance) P-C4' energy: -92.310 flat angles C4'-P-C4' energy: -100.629 flat angles P-C4'-P energy: -73.713 tors. eta vs tors. theta energy: -146.120 Dist. restrs. and SS energy: 13.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -1777.515368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.515368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.526719 (E_RNA) where: Base-Base interactions energy: -1270.445 where: short stacking energy: -509.355 Base-Backbone interact. energy: 1.709 local terms energy: -515.791246 where: bonds (distance) C4'-P energy: -87.651 bonds (distance) P-C4' energy: -88.088 flat angles C4'-P-C4' energy: -104.830 flat angles P-C4'-P energy: -77.924 tors. eta vs tors. theta energy: -157.298 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -1544.502576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1544.502576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1557.560167 (E_RNA) where: Base-Base interactions energy: -1112.163 where: short stacking energy: -449.074 Base-Backbone interact. energy: -0.730 local terms energy: -444.666613 where: bonds (distance) C4'-P energy: -83.760 bonds (distance) P-C4' energy: -81.080 flat angles C4'-P-C4' energy: -96.565 flat angles P-C4'-P energy: -50.251 tors. eta vs tors. theta energy: -133.011 Dist. restrs. and SS energy: 13.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -2094.044013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.044013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.594425 (E_RNA) where: Base-Base interactions energy: -1498.811 where: short stacking energy: -594.417 Base-Backbone interact. energy: 1.146 local terms energy: -599.928909 where: bonds (distance) C4'-P energy: -106.223 bonds (distance) P-C4' energy: -101.813 flat angles C4'-P-C4' energy: -125.136 flat angles P-C4'-P energy: -75.948 tors. eta vs tors. theta energy: -190.809 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -2083.040862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.040862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2089.276404 (E_RNA) where: Base-Base interactions energy: -1476.108 where: short stacking energy: -621.535 Base-Backbone interact. energy: -0.755 local terms energy: -612.413375 where: bonds (distance) C4'-P energy: -112.812 bonds (distance) P-C4' energy: -95.664 flat angles C4'-P-C4' energy: -121.800 flat angles P-C4'-P energy: -92.706 tors. eta vs tors. theta energy: -189.432 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -2027.668076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.668076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.333491 (E_RNA) where: Base-Base interactions energy: -1435.249 where: short stacking energy: -585.018 Base-Backbone interact. energy: -1.903 local terms energy: -594.180972 where: bonds (distance) C4'-P energy: -97.102 bonds (distance) P-C4' energy: -108.115 flat angles C4'-P-C4' energy: -124.056 flat angles P-C4'-P energy: -75.156 tors. eta vs tors. theta energy: -189.751 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1970.478139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.478139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.933989 (E_RNA) where: Base-Base interactions energy: -1410.195 where: short stacking energy: -569.763 Base-Backbone interact. energy: -0.078 local terms energy: -564.660756 where: bonds (distance) C4'-P energy: -90.794 bonds (distance) P-C4' energy: -109.172 flat angles C4'-P-C4' energy: -115.375 flat angles P-C4'-P energy: -74.394 tors. eta vs tors. theta energy: -174.925 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1943.810074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.810074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.863966 (E_RNA) where: Base-Base interactions energy: -1372.353 where: short stacking energy: -562.181 Base-Backbone interact. energy: -0.242 local terms energy: -576.268454 where: bonds (distance) C4'-P energy: -98.379 bonds (distance) P-C4' energy: -109.290 flat angles C4'-P-C4' energy: -117.688 flat angles P-C4'-P energy: -72.858 tors. eta vs tors. theta energy: -178.053 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1916.845240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.845240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.301992 (E_RNA) where: Base-Base interactions energy: -1358.047 where: short stacking energy: -562.703 Base-Backbone interact. energy: -1.041 local terms energy: -563.213314 where: bonds (distance) C4'-P energy: -92.212 bonds (distance) P-C4' energy: -85.075 flat angles C4'-P-C4' energy: -119.158 flat angles P-C4'-P energy: -82.693 tors. eta vs tors. theta energy: -184.076 Dist. restrs. and SS energy: 5.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1824.954714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.954714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.573089 (E_RNA) where: Base-Base interactions energy: -1292.930 where: short stacking energy: -520.979 Base-Backbone interact. energy: -1.254 local terms energy: -538.388734 where: bonds (distance) C4'-P energy: -92.758 bonds (distance) P-C4' energy: -95.673 flat angles C4'-P-C4' energy: -113.949 flat angles P-C4'-P energy: -79.901 tors. eta vs tors. theta energy: -156.108 Dist. restrs. and SS energy: 7.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -1677.193521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.193521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.929739 (E_RNA) where: Base-Base interactions energy: -1218.827 where: short stacking energy: -470.750 Base-Backbone interact. energy: -1.186 local terms energy: -469.916725 where: bonds (distance) C4'-P energy: -95.440 bonds (distance) P-C4' energy: -90.433 flat angles C4'-P-C4' energy: -94.054 flat angles P-C4'-P energy: -49.424 tors. eta vs tors. theta energy: -140.566 Dist. restrs. and SS energy: 12.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -1738.354361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.354361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.236743 (E_RNA) where: Base-Base interactions energy: -1242.667 where: short stacking energy: -495.190 Base-Backbone interact. energy: 0.298 local terms energy: -502.868181 where: bonds (distance) C4'-P energy: -67.283 bonds (distance) P-C4' energy: -90.215 flat angles C4'-P-C4' energy: -117.681 flat angles P-C4'-P energy: -68.473 tors. eta vs tors. theta energy: -159.217 Dist. restrs. and SS energy: 6.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -1533.274292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.274292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.571563 (E_RNA) where: Base-Base interactions energy: -1113.582 where: short stacking energy: -437.281 Base-Backbone interact. energy: 1.062 local terms energy: -437.051559 where: bonds (distance) C4'-P energy: -79.503 bonds (distance) P-C4' energy: -76.288 flat angles C4'-P-C4' energy: -100.039 flat angles P-C4'-P energy: -53.165 tors. eta vs tors. theta energy: -128.056 Dist. restrs. and SS energy: 16.297 (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: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -2089.177424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.177424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.665263 (E_RNA) where: Base-Base interactions energy: -1471.462 where: short stacking energy: -597.141 Base-Backbone interact. energy: -1.747 local terms energy: -621.455577 where: bonds (distance) C4'-P energy: -105.517 bonds (distance) P-C4' energy: -111.483 flat angles C4'-P-C4' energy: -126.751 flat angles P-C4'-P energy: -88.297 tors. eta vs tors. theta energy: -189.408 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -2062.535372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.535372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.353684 (E_RNA) where: Base-Base interactions energy: -1463.479 where: short stacking energy: -592.446 Base-Backbone interact. energy: -0.332 local terms energy: -605.542941 where: bonds (distance) C4'-P energy: -105.164 bonds (distance) P-C4' energy: -109.124 flat angles C4'-P-C4' energy: -124.396 flat angles P-C4'-P energy: -80.543 tors. eta vs tors. theta energy: -186.315 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -2006.166260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.166260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.818827 (E_RNA) where: Base-Base interactions energy: -1433.993 where: short stacking energy: -582.605 Base-Backbone interact. energy: -0.877 local terms energy: -577.948481 where: bonds (distance) C4'-P energy: -89.699 bonds (distance) P-C4' energy: -96.965 flat angles C4'-P-C4' energy: -124.239 flat angles P-C4'-P energy: -82.682 tors. eta vs tors. theta energy: -184.363 Dist. restrs. and SS energy: 6.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1996.731553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.731553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.272422 (E_RNA) where: Base-Base interactions energy: -1427.289 where: short stacking energy: -594.708 Base-Backbone interact. energy: 1.100 local terms energy: -576.083677 where: bonds (distance) C4'-P energy: -96.004 bonds (distance) P-C4' energy: -96.671 flat angles C4'-P-C4' energy: -113.773 flat angles P-C4'-P energy: -83.737 tors. eta vs tors. theta energy: -185.899 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1908.381129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.381129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.880147 (E_RNA) where: Base-Base interactions energy: -1371.889 where: short stacking energy: -547.879 Base-Backbone interact. energy: -0.338 local terms energy: -540.653197 where: bonds (distance) C4'-P energy: -82.412 bonds (distance) P-C4' energy: -91.518 flat angles C4'-P-C4' energy: -110.734 flat angles P-C4'-P energy: -85.934 tors. eta vs tors. theta energy: -170.056 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1907.578854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.578854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.227433 (E_RNA) where: Base-Base interactions energy: -1365.564 where: short stacking energy: -578.407 Base-Backbone interact. energy: -1.094 local terms energy: -551.569695 where: bonds (distance) C4'-P energy: -88.592 bonds (distance) P-C4' energy: -97.906 flat angles C4'-P-C4' energy: -120.843 flat angles P-C4'-P energy: -65.300 tors. eta vs tors. theta energy: -178.929 Dist. restrs. and SS energy: 10.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1816.758203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.758203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.426874 (E_RNA) where: Base-Base interactions energy: -1291.267 where: short stacking energy: -543.746 Base-Backbone interact. energy: -0.309 local terms energy: -533.850699 where: bonds (distance) C4'-P energy: -73.587 bonds (distance) P-C4' energy: -101.786 flat angles C4'-P-C4' energy: -109.229 flat angles P-C4'-P energy: -75.917 tors. eta vs tors. theta energy: -173.332 Dist. restrs. and SS energy: 8.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -1793.562217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.562217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.461163 (E_RNA) where: Base-Base interactions energy: -1310.240 where: short stacking energy: -547.720 Base-Backbone interact. energy: -0.640 local terms energy: -489.581834 where: bonds (distance) C4'-P energy: -68.760 bonds (distance) P-C4' energy: -72.937 flat angles C4'-P-C4' energy: -108.709 flat angles P-C4'-P energy: -75.598 tors. eta vs tors. theta energy: -163.577 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -1662.981287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.981287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.726096 (E_RNA) where: Base-Base interactions energy: -1193.214 where: short stacking energy: -478.900 Base-Backbone interact. energy: -0.382 local terms energy: -487.129791 where: bonds (distance) C4'-P energy: -93.764 bonds (distance) P-C4' energy: -74.305 flat angles C4'-P-C4' energy: -109.691 flat angles P-C4'-P energy: -59.214 tors. eta vs tors. theta energy: -150.156 Dist. restrs. and SS energy: 17.745 (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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -1540.187576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1540.187576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1549.558820 (E_RNA) where: Base-Base interactions energy: -1141.344 where: short stacking energy: -455.289 Base-Backbone interact. energy: -1.700 local terms energy: -406.514575 where: bonds (distance) C4'-P energy: -64.497 bonds (distance) P-C4' energy: -68.123 flat angles C4'-P-C4' energy: -87.536 flat angles P-C4'-P energy: -56.399 tors. eta vs tors. theta energy: -129.960 Dist. restrs. and SS energy: 9.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -2099.234697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.234697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.727646 (E_RNA) where: Base-Base interactions energy: -1490.793 where: short stacking energy: -616.281 Base-Backbone interact. energy: -2.504 local terms energy: -612.430650 where: bonds (distance) C4'-P energy: -102.925 bonds (distance) P-C4' energy: -112.330 flat angles C4'-P-C4' energy: -123.034 flat angles P-C4'-P energy: -81.782 tors. eta vs tors. theta energy: -192.359 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -2069.185595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.185595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.805996 (E_RNA) where: Base-Base interactions energy: -1481.218 where: short stacking energy: -589.748 Base-Backbone interact. energy: -0.444 local terms energy: -592.144218 where: bonds (distance) C4'-P energy: -97.398 bonds (distance) P-C4' energy: -104.606 flat angles C4'-P-C4' energy: -126.191 flat angles P-C4'-P energy: -83.881 tors. eta vs tors. theta energy: -180.069 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -2045.284513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.284513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.725518 (E_RNA) where: Base-Base interactions energy: -1452.512 where: short stacking energy: -606.703 Base-Backbone interact. energy: -0.643 local terms energy: -597.570642 where: bonds (distance) C4'-P energy: -94.239 bonds (distance) P-C4' energy: -107.472 flat angles C4'-P-C4' energy: -126.075 flat angles P-C4'-P energy: -78.369 tors. eta vs tors. theta energy: -191.417 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1972.440089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.440089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.758398 (E_RNA) where: Base-Base interactions energy: -1405.063 where: short stacking energy: -588.712 Base-Backbone interact. energy: -0.345 local terms energy: -571.350581 where: bonds (distance) C4'-P energy: -97.077 bonds (distance) P-C4' energy: -100.533 flat angles C4'-P-C4' energy: -112.023 flat angles P-C4'-P energy: -79.436 tors. eta vs tors. theta energy: -182.282 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1953.517039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.517039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.682198 (E_RNA) where: Base-Base interactions energy: -1395.950 where: short stacking energy: -568.432 Base-Backbone interact. energy: 0.548 local terms energy: -563.280068 where: bonds (distance) C4'-P energy: -103.692 bonds (distance) P-C4' energy: -91.652 flat angles C4'-P-C4' energy: -117.490 flat angles P-C4'-P energy: -77.393 tors. eta vs tors. theta energy: -173.053 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -1879.277790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.277790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.424239 (E_RNA) where: Base-Base interactions energy: -1332.795 where: short stacking energy: -552.842 Base-Backbone interact. energy: -0.596 local terms energy: -552.033500 where: bonds (distance) C4'-P energy: -84.663 bonds (distance) P-C4' energy: -101.246 flat angles C4'-P-C4' energy: -116.299 flat angles P-C4'-P energy: -72.647 tors. eta vs tors. theta energy: -177.178 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: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -1836.602192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.602192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.419849 (E_RNA) where: Base-Base interactions energy: -1324.599 where: short stacking energy: -549.546 Base-Backbone interact. energy: -2.231 local terms energy: -514.590555 where: bonds (distance) C4'-P energy: -80.076 bonds (distance) P-C4' energy: -84.867 flat angles C4'-P-C4' energy: -101.178 flat angles P-C4'-P energy: -72.197 tors. eta vs tors. theta energy: -176.274 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -1797.696866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.696866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.776336 (E_RNA) where: Base-Base interactions energy: -1290.083 where: short stacking energy: -536.104 Base-Backbone interact. energy: -1.887 local terms energy: -511.806759 where: bonds (distance) C4'-P energy: -80.296 bonds (distance) P-C4' energy: -76.817 flat angles C4'-P-C4' energy: -117.009 flat angles P-C4'-P energy: -64.574 tors. eta vs tors. theta energy: -173.111 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -1666.526217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.526217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.102329 (E_RNA) where: Base-Base interactions energy: -1236.695 where: short stacking energy: -495.846 Base-Backbone interact. energy: -1.713 local terms energy: -441.694331 where: bonds (distance) C4'-P energy: -76.107 bonds (distance) P-C4' energy: -68.350 flat angles C4'-P-C4' energy: -90.335 flat angles P-C4'-P energy: -56.537 tors. eta vs tors. theta energy: -150.365 Dist. restrs. and SS energy: 13.576 (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: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -1506.852194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1506.852194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1519.325455 (E_RNA) where: Base-Base interactions energy: -1073.419 where: short stacking energy: -422.803 Base-Backbone interact. energy: -0.597 local terms energy: -445.309178 where: bonds (distance) C4'-P energy: -72.687 bonds (distance) P-C4' energy: -93.338 flat angles C4'-P-C4' energy: -98.907 flat angles P-C4'-P energy: -49.212 tors. eta vs tors. theta energy: -131.165 Dist. restrs. and SS energy: 12.473 (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: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -2103.856995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.856995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.442392 (E_RNA) where: Base-Base interactions energy: -1502.051 where: short stacking energy: -612.744 Base-Backbone interact. energy: -1.650 local terms energy: -607.741243 where: bonds (distance) C4'-P energy: -95.803 bonds (distance) P-C4' energy: -109.731 flat angles C4'-P-C4' energy: -124.978 flat angles P-C4'-P energy: -89.096 tors. eta vs tors. theta energy: -188.133 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -2037.575286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.575286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.384387 (E_RNA) where: Base-Base interactions energy: -1443.750 where: short stacking energy: -585.033 Base-Backbone interact. energy: -0.834 local terms energy: -597.800412 where: bonds (distance) C4'-P energy: -91.152 bonds (distance) P-C4' energy: -106.325 flat angles C4'-P-C4' energy: -125.601 flat angles P-C4'-P energy: -88.854 tors. eta vs tors. theta energy: -185.869 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -2036.888128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.888128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.873620 (E_RNA) where: Base-Base interactions energy: -1463.540 where: short stacking energy: -592.323 Base-Backbone interact. energy: -2.075 local terms energy: -575.257927 where: bonds (distance) C4'-P energy: -94.482 bonds (distance) P-C4' energy: -97.020 flat angles C4'-P-C4' energy: -119.365 flat angles P-C4'-P energy: -81.038 tors. eta vs tors. theta energy: -183.353 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -2003.123074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.123074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.705694 (E_RNA) where: Base-Base interactions energy: -1415.948 where: short stacking energy: -575.891 Base-Backbone interact. energy: -1.254 local terms energy: -590.503230 where: bonds (distance) C4'-P energy: -111.718 bonds (distance) P-C4' energy: -100.144 flat angles C4'-P-C4' energy: -114.343 flat angles P-C4'-P energy: -82.325 tors. eta vs tors. theta energy: -181.973 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1901.663119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.663119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.909760 (E_RNA) where: Base-Base interactions energy: -1364.409 where: short stacking energy: -542.889 Base-Backbone interact. energy: 0.019 local terms energy: -542.519712 where: bonds (distance) C4'-P energy: -76.412 bonds (distance) P-C4' energy: -93.498 flat angles C4'-P-C4' energy: -119.739 flat angles P-C4'-P energy: -78.397 tors. eta vs tors. theta energy: -174.473 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1864.953498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.953498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.505839 (E_RNA) where: Base-Base interactions energy: -1333.884 where: short stacking energy: -550.184 Base-Backbone interact. energy: -0.495 local terms energy: -537.126177 where: bonds (distance) C4'-P energy: -104.883 bonds (distance) P-C4' energy: -79.853 flat angles C4'-P-C4' energy: -112.556 flat angles P-C4'-P energy: -62.819 tors. eta vs tors. theta energy: -177.015 Dist. restrs. and SS energy: 6.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -1855.536429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.536429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.466476 (E_RNA) where: Base-Base interactions energy: -1328.244 where: short stacking energy: -526.665 Base-Backbone interact. energy: 0.525 local terms energy: -534.747480 where: bonds (distance) C4'-P energy: -75.384 bonds (distance) P-C4' energy: -97.669 flat angles C4'-P-C4' energy: -113.073 flat angles P-C4'-P energy: -73.709 tors. eta vs tors. theta energy: -174.913 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -1765.361801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.361801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.587600 (E_RNA) where: Base-Base interactions energy: -1271.392 where: short stacking energy: -505.367 Base-Backbone interact. energy: -0.814 local terms energy: -499.381345 where: bonds (distance) C4'-P energy: -88.986 bonds (distance) P-C4' energy: -90.262 flat angles C4'-P-C4' energy: -107.896 flat angles P-C4'-P energy: -66.670 tors. eta vs tors. theta energy: -145.567 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: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -1675.615225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1675.615225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.497558 (E_RNA) where: Base-Base interactions energy: -1190.575 where: short stacking energy: -480.524 Base-Backbone interact. energy: -0.823 local terms energy: -492.099507 where: bonds (distance) C4'-P energy: -94.028 bonds (distance) P-C4' energy: -100.850 flat angles C4'-P-C4' energy: -99.990 flat angles P-C4'-P energy: -55.255 tors. eta vs tors. theta energy: -141.976 Dist. restrs. and SS energy: 7.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -1567.170004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.170004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.589888 (E_RNA) where: Base-Base interactions energy: -1145.416 where: short stacking energy: -456.557 Base-Backbone interact. energy: -0.153 local terms energy: -433.021353 where: bonds (distance) C4'-P energy: -78.113 bonds (distance) P-C4' energy: -70.549 flat angles C4'-P-C4' energy: -96.926 flat angles P-C4'-P energy: -54.523 tors. eta vs tors. theta energy: -132.910 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -2104.639176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.639176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.111768 (E_RNA) where: Base-Base interactions energy: -1499.348 where: short stacking energy: -619.278 Base-Backbone interact. energy: -0.946 local terms energy: -610.817448 where: bonds (distance) C4'-P energy: -103.451 bonds (distance) P-C4' energy: -101.688 flat angles C4'-P-C4' energy: -121.267 flat angles P-C4'-P energy: -90.210 tors. eta vs tors. theta energy: -194.202 Dist. restrs. and SS energy: 6.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -2082.772495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.772495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.344931 (E_RNA) where: Base-Base interactions energy: -1462.871 where: short stacking energy: -609.462 Base-Backbone interact. energy: -3.260 local terms energy: -620.213531 where: bonds (distance) C4'-P energy: -114.203 bonds (distance) P-C4' energy: -104.639 flat angles C4'-P-C4' energy: -128.602 flat angles P-C4'-P energy: -86.231 tors. eta vs tors. theta energy: -186.538 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -2022.983465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.983465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.908856 (E_RNA) where: Base-Base interactions energy: -1437.644 where: short stacking energy: -575.989 Base-Backbone interact. energy: -0.296 local terms energy: -588.968990 where: bonds (distance) C4'-P energy: -110.106 bonds (distance) P-C4' energy: -102.614 flat angles C4'-P-C4' energy: -115.873 flat angles P-C4'-P energy: -78.189 tors. eta vs tors. theta energy: -182.186 Dist. restrs. and SS energy: 3.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1988.209165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.209165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.691054 (E_RNA) where: Base-Base interactions energy: -1388.170 where: short stacking energy: -567.939 Base-Backbone interact. energy: -0.361 local terms energy: -605.159744 where: bonds (distance) C4'-P energy: -99.088 bonds (distance) P-C4' energy: -104.925 flat angles C4'-P-C4' energy: -127.272 flat angles P-C4'-P energy: -92.106 tors. eta vs tors. theta energy: -181.769 Dist. restrs. and SS energy: 5.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1934.389941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.389941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.854861 (E_RNA) where: Base-Base interactions energy: -1405.346 where: short stacking energy: -568.395 Base-Backbone interact. energy: -0.994 local terms energy: -532.515028 where: bonds (distance) C4'-P energy: -80.530 bonds (distance) P-C4' energy: -91.196 flat angles C4'-P-C4' energy: -119.098 flat angles P-C4'-P energy: -68.166 tors. eta vs tors. theta energy: -173.526 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: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -1921.591429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.591429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.736688 (E_RNA) where: Base-Base interactions energy: -1348.032 where: short stacking energy: -543.624 Base-Backbone interact. energy: -2.405 local terms energy: -576.299516 where: bonds (distance) C4'-P energy: -110.120 bonds (distance) P-C4' energy: -88.991 flat angles C4'-P-C4' energy: -116.086 flat angles P-C4'-P energy: -81.227 tors. eta vs tors. theta energy: -179.876 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -1862.591740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.591740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.366637 (E_RNA) where: Base-Base interactions energy: -1315.638 where: short stacking energy: -550.083 Base-Backbone interact. energy: -0.039 local terms energy: -552.689449 where: bonds (distance) C4'-P energy: -81.983 bonds (distance) P-C4' energy: -96.687 flat angles C4'-P-C4' energy: -118.728 flat angles P-C4'-P energy: -75.552 tors. eta vs tors. theta energy: -179.740 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -1786.894233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.894233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.068156 (E_RNA) where: Base-Base interactions energy: -1289.521 where: short stacking energy: -534.633 Base-Backbone interact. energy: -0.394 local terms energy: -502.152447 where: bonds (distance) C4'-P energy: -72.463 bonds (distance) P-C4' energy: -94.096 flat angles C4'-P-C4' energy: -100.799 flat angles P-C4'-P energy: -60.134 tors. eta vs tors. theta energy: -174.661 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -1620.358194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.358194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.721767 (E_RNA) where: Base-Base interactions energy: -1157.084 where: short stacking energy: -464.879 Base-Backbone interact. energy: 3.441 local terms energy: -481.078084 where: bonds (distance) C4'-P energy: -92.458 bonds (distance) P-C4' energy: -82.459 flat angles C4'-P-C4' energy: -93.131 flat angles P-C4'-P energy: -70.045 tors. eta vs tors. theta energy: -142.984 Dist. restrs. and SS energy: 14.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -1601.899368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.899368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.540162 (E_RNA) where: Base-Base interactions energy: -1158.061 where: short stacking energy: -460.907 Base-Backbone interact. energy: -1.636 local terms energy: -453.842807 where: bonds (distance) C4'-P energy: -68.847 bonds (distance) P-C4' energy: -74.783 flat angles C4'-P-C4' energy: -113.274 flat angles P-C4'-P energy: -57.634 tors. eta vs tors. theta energy: -139.305 Dist. restrs. and SS energy: 11.641 (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: 4 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -2117.807658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.807658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.025769 (E_RNA) where: Base-Base interactions energy: -1511.438 where: short stacking energy: -623.456 Base-Backbone interact. energy: 0.914 local terms energy: -614.501718 where: bonds (distance) C4'-P energy: -99.502 bonds (distance) P-C4' energy: -115.692 flat angles C4'-P-C4' energy: -123.217 flat angles P-C4'-P energy: -79.569 tors. eta vs tors. theta energy: -196.522 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -2072.441103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.441103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.138136 (E_RNA) where: Base-Base interactions energy: -1480.273 where: short stacking energy: -613.603 Base-Backbone interact. energy: -0.620 local terms energy: -596.244534 where: bonds (distance) C4'-P energy: -93.388 bonds (distance) P-C4' energy: -102.213 flat angles C4'-P-C4' energy: -123.023 flat angles P-C4'-P energy: -85.512 tors. eta vs tors. theta energy: -192.109 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -2020.812120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.812120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.811142 (E_RNA) where: Base-Base interactions energy: -1422.390 where: short stacking energy: -563.766 Base-Backbone interact. energy: -1.114 local terms energy: -601.307207 where: bonds (distance) C4'-P energy: -112.258 bonds (distance) P-C4' energy: -92.488 flat angles C4'-P-C4' energy: -129.170 flat angles P-C4'-P energy: -87.944 tors. eta vs tors. theta energy: -179.448 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -1985.509434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.509434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.169864 (E_RNA) where: Base-Base interactions energy: -1420.042 where: short stacking energy: -598.315 Base-Backbone interact. energy: -0.921 local terms energy: -569.206858 where: bonds (distance) C4'-P energy: -99.713 bonds (distance) P-C4' energy: -82.497 flat angles C4'-P-C4' energy: -123.595 flat angles P-C4'-P energy: -83.111 tors. eta vs tors. theta energy: -180.291 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1957.884694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.884694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.790466 (E_RNA) where: Base-Base interactions energy: -1394.369 where: short stacking energy: -573.089 Base-Backbone interact. energy: -0.392 local terms energy: -568.028943 where: bonds (distance) C4'-P energy: -100.843 bonds (distance) P-C4' energy: -98.647 flat angles C4'-P-C4' energy: -110.438 flat angles P-C4'-P energy: -76.602 tors. eta vs tors. theta energy: -181.499 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1864.364264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.364264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.949451 (E_RNA) where: Base-Base interactions energy: -1307.885 where: short stacking energy: -525.914 Base-Backbone interact. energy: -0.572 local terms energy: -560.492342 where: bonds (distance) C4'-P energy: -93.432 bonds (distance) P-C4' energy: -100.664 flat angles C4'-P-C4' energy: -120.375 flat angles P-C4'-P energy: -71.970 tors. eta vs tors. theta energy: -174.052 Dist. restrs. and SS energy: 4.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -1835.233346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.233346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.946482 (E_RNA) where: Base-Base interactions energy: -1321.510 where: short stacking energy: -539.690 Base-Backbone interact. energy: -0.846 local terms energy: -519.590834 where: bonds (distance) C4'-P energy: -85.501 bonds (distance) P-C4' energy: -90.912 flat angles C4'-P-C4' energy: -105.099 flat angles P-C4'-P energy: -73.899 tors. eta vs tors. theta energy: -164.180 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -1781.473378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.473378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.791647 (E_RNA) where: Base-Base interactions energy: -1289.324 where: short stacking energy: -523.847 Base-Backbone interact. energy: 0.964 local terms energy: -497.432321 where: bonds (distance) C4'-P energy: -85.289 bonds (distance) P-C4' energy: -92.139 flat angles C4'-P-C4' energy: -100.771 flat angles P-C4'-P energy: -57.087 tors. eta vs tors. theta energy: -162.147 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -1626.428649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.428649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.999932 (E_RNA) where: Base-Base interactions energy: -1156.017 where: short stacking energy: -478.794 Base-Backbone interact. energy: -1.985 local terms energy: -474.997326 where: bonds (distance) C4'-P energy: -79.336 bonds (distance) P-C4' energy: -66.971 flat angles C4'-P-C4' energy: -113.423 flat angles P-C4'-P energy: -63.378 tors. eta vs tors. theta energy: -151.890 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -1530.432869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1530.432869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1544.455137 (E_RNA) where: Base-Base interactions energy: -1098.328 where: short stacking energy: -431.085 Base-Backbone interact. energy: 0.213 local terms energy: -446.339963 where: bonds (distance) C4'-P energy: -77.490 bonds (distance) P-C4' energy: -89.196 flat angles C4'-P-C4' energy: -99.660 flat angles P-C4'-P energy: -62.606 tors. eta vs tors. theta energy: -117.389 Dist. restrs. and SS energy: 14.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -2091.994592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.994592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.327807 (E_RNA) where: Base-Base interactions energy: -1486.333 where: short stacking energy: -605.176 Base-Backbone interact. energy: -0.501 local terms energy: -610.494542 where: bonds (distance) C4'-P energy: -100.601 bonds (distance) P-C4' energy: -107.080 flat angles C4'-P-C4' energy: -123.848 flat angles P-C4'-P energy: -84.323 tors. eta vs tors. theta energy: -194.642 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: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -2048.140532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.140532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.124734 (E_RNA) where: Base-Base interactions energy: -1450.556 where: short stacking energy: -614.343 Base-Backbone interact. energy: -0.103 local terms energy: -602.465491 where: bonds (distance) C4'-P energy: -104.759 bonds (distance) P-C4' energy: -106.955 flat angles C4'-P-C4' energy: -126.561 flat angles P-C4'-P energy: -77.606 tors. eta vs tors. theta energy: -186.583 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -2003.843473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.843473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.929483 (E_RNA) where: Base-Base interactions energy: -1414.379 where: short stacking energy: -577.369 Base-Backbone interact. energy: 0.865 local terms energy: -594.415443 where: bonds (distance) C4'-P energy: -102.690 bonds (distance) P-C4' energy: -106.439 flat angles C4'-P-C4' energy: -118.503 flat angles P-C4'-P energy: -83.771 tors. eta vs tors. theta energy: -183.013 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: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1983.688585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.688585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.163639 (E_RNA) where: Base-Base interactions energy: -1420.702 where: short stacking energy: -568.290 Base-Backbone interact. energy: -2.025 local terms energy: -566.437139 where: bonds (distance) C4'-P energy: -107.571 bonds (distance) P-C4' energy: -75.387 flat angles C4'-P-C4' energy: -121.952 flat angles P-C4'-P energy: -77.875 tors. eta vs tors. theta energy: -183.651 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: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -1944.294127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.294127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.855878 (E_RNA) where: Base-Base interactions energy: -1387.399 where: short stacking energy: -583.230 Base-Backbone interact. energy: -0.081 local terms energy: -562.375625 where: bonds (distance) C4'-P energy: -91.192 bonds (distance) P-C4' energy: -99.895 flat angles C4'-P-C4' energy: -118.417 flat angles P-C4'-P energy: -67.330 tors. eta vs tors. theta energy: -185.541 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1876.253198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.253198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.234367 (E_RNA) where: Base-Base interactions energy: -1349.118 where: short stacking energy: -557.183 Base-Backbone interact. energy: -0.940 local terms energy: -531.175750 where: bonds (distance) C4'-P energy: -88.866 bonds (distance) P-C4' energy: -89.110 flat angles C4'-P-C4' energy: -106.739 flat angles P-C4'-P energy: -71.952 tors. eta vs tors. theta energy: -174.509 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -1829.375663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.375663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.770893 (E_RNA) where: Base-Base interactions energy: -1321.902 where: short stacking energy: -549.087 Base-Backbone interact. energy: 0.451 local terms energy: -512.319974 where: bonds (distance) C4'-P energy: -93.627 bonds (distance) P-C4' energy: -87.623 flat angles C4'-P-C4' energy: -102.112 flat angles P-C4'-P energy: -56.191 tors. eta vs tors. theta energy: -172.768 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: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -1780.529381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.529381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.428725 (E_RNA) where: Base-Base interactions energy: -1255.851 where: short stacking energy: -509.227 Base-Backbone interact. energy: -1.145 local terms energy: -527.432494 where: bonds (distance) C4'-P energy: -77.260 bonds (distance) P-C4' energy: -102.142 flat angles C4'-P-C4' energy: -109.769 flat angles P-C4'-P energy: -75.003 tors. eta vs tors. theta energy: -163.258 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: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -1633.950214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1633.950214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.358233 (E_RNA) where: Base-Base interactions energy: -1193.316 where: short stacking energy: -474.450 Base-Backbone interact. energy: 0.316 local terms energy: -453.358113 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -72.420 flat angles C4'-P-C4' energy: -106.871 flat angles P-C4'-P energy: -68.199 tors. eta vs tors. theta energy: -148.076 Dist. restrs. and SS energy: 12.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -1515.957449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1515.957449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1531.069606 (E_RNA) where: Base-Base interactions energy: -1095.654 where: short stacking energy: -446.248 Base-Backbone interact. energy: 1.001 local terms energy: -436.416679 where: bonds (distance) C4'-P energy: -70.941 bonds (distance) P-C4' energy: -85.354 flat angles C4'-P-C4' energy: -103.897 flat angles P-C4'-P energy: -58.315 tors. eta vs tors. theta energy: -117.910 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: 241 Temperature: 0.900000 Total energy: -2106.559560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.559560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.303177 (E_RNA) where: Base-Base interactions energy: -1507.731 where: short stacking energy: -627.338 Base-Backbone interact. energy: -0.810 local terms energy: -603.761528 where: bonds (distance) C4'-P energy: -99.504 bonds (distance) P-C4' energy: -115.584 flat angles C4'-P-C4' energy: -118.089 flat angles P-C4'-P energy: -79.885 tors. eta vs tors. theta energy: -190.700 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -2055.878182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.878182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.012270 (E_RNA) where: Base-Base interactions energy: -1462.824 where: short stacking energy: -601.074 Base-Backbone interact. energy: -1.639 local terms energy: -598.549051 where: bonds (distance) C4'-P energy: -95.898 bonds (distance) P-C4' energy: -95.998 flat angles C4'-P-C4' energy: -124.656 flat angles P-C4'-P energy: -87.010 tors. eta vs tors. theta energy: -194.987 Dist. restrs. and SS energy: 7.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1996.172712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.172712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.713480 (E_RNA) where: Base-Base interactions energy: -1424.043 where: short stacking energy: -579.740 Base-Backbone interact. energy: -0.889 local terms energy: -576.781065 where: bonds (distance) C4'-P energy: -103.871 bonds (distance) P-C4' energy: -95.210 flat angles C4'-P-C4' energy: -116.522 flat angles P-C4'-P energy: -85.231 tors. eta vs tors. theta energy: -175.947 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -2015.374726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.374726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.180764 (E_RNA) where: Base-Base interactions energy: -1430.653 where: short stacking energy: -592.383 Base-Backbone interact. energy: 0.200 local terms energy: -590.728483 where: bonds (distance) C4'-P energy: -94.971 bonds (distance) P-C4' energy: -103.370 flat angles C4'-P-C4' energy: -125.600 flat angles P-C4'-P energy: -80.364 tors. eta vs tors. theta energy: -186.424 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1982.126249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.126249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.620600 (E_RNA) where: Base-Base interactions energy: -1416.944 where: short stacking energy: -576.552 Base-Backbone interact. energy: -0.194 local terms energy: -569.483027 where: bonds (distance) C4'-P energy: -95.258 bonds (distance) P-C4' energy: -91.614 flat angles C4'-P-C4' energy: -115.260 flat angles P-C4'-P energy: -79.734 tors. eta vs tors. theta energy: -187.618 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: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -1859.843067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.843067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.011764 (E_RNA) where: Base-Base interactions energy: -1315.495 where: short stacking energy: -545.904 Base-Backbone interact. energy: -0.724 local terms energy: -549.793226 where: bonds (distance) C4'-P energy: -99.769 bonds (distance) P-C4' energy: -86.447 flat angles C4'-P-C4' energy: -115.426 flat angles P-C4'-P energy: -73.929 tors. eta vs tors. theta energy: -174.222 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -1839.870474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.970496 (E_RNA) where: Base-Base interactions energy: -1329.336 where: short stacking energy: -525.386 Base-Backbone interact. energy: -1.931 local terms energy: -514.703178 where: bonds (distance) C4'-P energy: -79.498 bonds (distance) P-C4' energy: -91.072 flat angles C4'-P-C4' energy: -101.542 flat angles P-C4'-P energy: -71.721 tors. eta vs tors. theta energy: -170.870 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -1765.803453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.803453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.846952 (E_RNA) where: Base-Base interactions energy: -1262.768 where: short stacking energy: -508.183 Base-Backbone interact. energy: -0.270 local terms energy: -507.808715 where: bonds (distance) C4'-P energy: -80.169 bonds (distance) P-C4' energy: -97.054 flat angles C4'-P-C4' energy: -106.291 flat angles P-C4'-P energy: -56.947 tors. eta vs tors. theta energy: -167.349 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: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -1612.830620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.830620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.511175 (E_RNA) where: Base-Base interactions energy: -1181.760 where: short stacking energy: -465.246 Base-Backbone interact. energy: 2.058 local terms energy: -442.809859 where: bonds (distance) C4'-P energy: -66.994 bonds (distance) P-C4' energy: -67.965 flat angles C4'-P-C4' energy: -99.845 flat angles P-C4'-P energy: -78.714 tors. eta vs tors. theta energy: -129.293 Dist. restrs. and SS energy: 9.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -1484.920574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1484.920574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1510.305293 (E_RNA) where: Base-Base interactions energy: -1070.274 where: short stacking energy: -410.937 Base-Backbone interact. energy: 3.562 local terms energy: -443.592886 where: bonds (distance) C4'-P energy: -73.474 bonds (distance) P-C4' energy: -76.975 flat angles C4'-P-C4' energy: -100.729 flat angles P-C4'-P energy: -66.301 tors. eta vs tors. theta energy: -126.114 Dist. restrs. and SS energy: 25.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -2103.065796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.065796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.042081 (E_RNA) where: Base-Base interactions energy: -1503.438 where: short stacking energy: -631.251 Base-Backbone interact. energy: -0.221 local terms energy: -604.383052 where: bonds (distance) C4'-P energy: -100.326 bonds (distance) P-C4' energy: -103.826 flat angles C4'-P-C4' energy: -117.843 flat angles P-C4'-P energy: -85.490 tors. eta vs tors. theta energy: -196.898 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -2043.911161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.911161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.197477 (E_RNA) where: Base-Base interactions energy: -1453.408 where: short stacking energy: -603.527 Base-Backbone interact. energy: -0.943 local terms energy: -593.846786 where: bonds (distance) C4'-P energy: -105.309 bonds (distance) P-C4' energy: -95.386 flat angles C4'-P-C4' energy: -124.922 flat angles P-C4'-P energy: -74.106 tors. eta vs tors. theta energy: -194.124 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -2024.635686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.635686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.607143 (E_RNA) where: Base-Base interactions energy: -1445.332 where: short stacking energy: -593.924 Base-Backbone interact. energy: -0.462 local terms energy: -583.812940 where: bonds (distance) C4'-P energy: -103.826 bonds (distance) P-C4' energy: -101.970 flat angles C4'-P-C4' energy: -109.788 flat angles P-C4'-P energy: -79.983 tors. eta vs tors. theta energy: -188.246 Dist. restrs. and SS energy: 4.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1994.271344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.271344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.790404 (E_RNA) where: Base-Base interactions energy: -1415.271 where: short stacking energy: -569.877 Base-Backbone interact. energy: -0.788 local terms energy: -582.731804 where: bonds (distance) C4'-P energy: -105.948 bonds (distance) P-C4' energy: -90.935 flat angles C4'-P-C4' energy: -120.486 flat angles P-C4'-P energy: -83.366 tors. eta vs tors. theta energy: -181.997 Dist. restrs. and SS energy: 4.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1955.618850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.618850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.199960 (E_RNA) where: Base-Base interactions energy: -1399.996 where: short stacking energy: -582.667 Base-Backbone interact. energy: -1.715 local terms energy: -561.488596 where: bonds (distance) C4'-P energy: -91.220 bonds (distance) P-C4' energy: -95.727 flat angles C4'-P-C4' energy: -110.482 flat angles P-C4'-P energy: -76.129 tors. eta vs tors. theta energy: -187.930 Dist. restrs. and SS energy: 7.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1878.948701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.948701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.980719 (E_RNA) where: Base-Base interactions energy: -1348.905 where: short stacking energy: -535.690 Base-Backbone interact. energy: -0.851 local terms energy: -537.224611 where: bonds (distance) C4'-P energy: -81.121 bonds (distance) P-C4' energy: -107.880 flat angles C4'-P-C4' energy: -113.351 flat angles P-C4'-P energy: -71.451 tors. eta vs tors. theta energy: -163.421 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -1850.173010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.173010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1855.470386 (E_RNA) where: Base-Base interactions energy: -1308.774 where: short stacking energy: -530.705 Base-Backbone interact. energy: 1.463 local terms energy: -548.159513 where: bonds (distance) C4'-P energy: -91.613 bonds (distance) P-C4' energy: -101.884 flat angles C4'-P-C4' energy: -114.831 flat angles P-C4'-P energy: -76.659 tors. eta vs tors. theta energy: -163.172 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -1768.831466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.831466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.099030 (E_RNA) where: Base-Base interactions energy: -1286.701 where: short stacking energy: -523.961 Base-Backbone interact. energy: -0.909 local terms energy: -488.489318 where: bonds (distance) C4'-P energy: -90.949 bonds (distance) P-C4' energy: -72.557 flat angles C4'-P-C4' energy: -88.281 flat angles P-C4'-P energy: -79.377 tors. eta vs tors. theta energy: -157.326 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -1664.185303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1664.185303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.251775 (E_RNA) where: Base-Base interactions energy: -1209.381 where: short stacking energy: -480.072 Base-Backbone interact. energy: -0.637 local terms energy: -468.234102 where: bonds (distance) C4'-P energy: -77.429 bonds (distance) P-C4' energy: -81.768 flat angles C4'-P-C4' energy: -89.142 flat angles P-C4'-P energy: -66.850 tors. eta vs tors. theta energy: -153.046 Dist. restrs. and SS energy: 14.066 (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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -1545.354765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.354765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.390690 (E_RNA) where: Base-Base interactions energy: -1133.867 where: short stacking energy: -437.911 Base-Backbone interact. energy: -0.709 local terms energy: -427.814617 where: bonds (distance) C4'-P energy: -76.216 bonds (distance) P-C4' energy: -57.230 flat angles C4'-P-C4' energy: -102.362 flat angles P-C4'-P energy: -59.670 tors. eta vs tors. theta energy: -132.337 Dist. restrs. and SS energy: 17.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -2123.527141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.527141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.641350 (E_RNA) where: Base-Base interactions energy: -1519.250 where: short stacking energy: -626.375 Base-Backbone interact. energy: -0.638 local terms energy: -609.753575 where: bonds (distance) C4'-P energy: -92.200 bonds (distance) P-C4' energy: -117.168 flat angles C4'-P-C4' energy: -126.502 flat angles P-C4'-P energy: -89.352 tors. eta vs tors. theta energy: -184.532 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -2063.858079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.858079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.689443 (E_RNA) where: Base-Base interactions energy: -1470.062 where: short stacking energy: -612.844 Base-Backbone interact. energy: 1.666 local terms energy: -600.293669 where: bonds (distance) C4'-P energy: -97.586 bonds (distance) P-C4' energy: -105.933 flat angles C4'-P-C4' energy: -127.355 flat angles P-C4'-P energy: -76.784 tors. eta vs tors. theta energy: -192.636 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -2018.012085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.012085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.508636 (E_RNA) where: Base-Base interactions energy: -1424.474 where: short stacking energy: -576.076 Base-Backbone interact. energy: -0.249 local terms energy: -597.785892 where: bonds (distance) C4'-P energy: -100.241 bonds (distance) P-C4' energy: -98.738 flat angles C4'-P-C4' energy: -120.179 flat angles P-C4'-P energy: -89.827 tors. eta vs tors. theta energy: -188.801 Dist. restrs. and SS energy: 4.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1994.312181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.312181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.301918 (E_RNA) where: Base-Base interactions energy: -1448.158 where: short stacking energy: -587.845 Base-Backbone interact. energy: 0.084 local terms energy: -551.227537 where: bonds (distance) C4'-P energy: -87.400 bonds (distance) P-C4' energy: -95.022 flat angles C4'-P-C4' energy: -114.833 flat angles P-C4'-P energy: -78.444 tors. eta vs tors. theta energy: -175.528 Dist. restrs. and SS energy: 4.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1963.990944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.990944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.579840 (E_RNA) where: Base-Base interactions energy: -1393.873 where: short stacking energy: -575.704 Base-Backbone interact. energy: -0.208 local terms energy: -574.498452 where: bonds (distance) C4'-P energy: -81.685 bonds (distance) P-C4' energy: -101.344 flat angles C4'-P-C4' energy: -116.196 flat angles P-C4'-P energy: -90.737 tors. eta vs tors. theta energy: -184.537 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -1885.039176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.039176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.948476 (E_RNA) where: Base-Base interactions energy: -1351.611 where: short stacking energy: -561.581 Base-Backbone interact. energy: -0.641 local terms energy: -536.696724 where: bonds (distance) C4'-P energy: -86.632 bonds (distance) P-C4' energy: -91.107 flat angles C4'-P-C4' energy: -113.302 flat angles P-C4'-P energy: -76.491 tors. eta vs tors. theta energy: -169.164 Dist. restrs. and SS energy: 3.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -1802.997716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.997716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.029668 (E_RNA) where: Base-Base interactions energy: -1304.313 where: short stacking energy: -530.600 Base-Backbone interact. energy: -0.362 local terms energy: -505.354289 where: bonds (distance) C4'-P energy: -72.466 bonds (distance) P-C4' energy: -88.103 flat angles C4'-P-C4' energy: -113.284 flat angles P-C4'-P energy: -73.662 tors. eta vs tors. theta energy: -157.839 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -1754.046777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.046777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.428006 (E_RNA) where: Base-Base interactions energy: -1260.665 where: short stacking energy: -522.012 Base-Backbone interact. energy: -0.766 local terms energy: -502.997001 where: bonds (distance) C4'-P energy: -80.679 bonds (distance) P-C4' energy: -82.017 flat angles C4'-P-C4' energy: -107.712 flat angles P-C4'-P energy: -72.731 tors. eta vs tors. theta energy: -159.858 Dist. restrs. and SS energy: 10.381 (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: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -1699.912412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.912412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.624644 (E_RNA) where: Base-Base interactions energy: -1214.848 where: short stacking energy: -488.589 Base-Backbone interact. energy: -0.860 local terms energy: -494.916919 where: bonds (distance) C4'-P energy: -76.804 bonds (distance) P-C4' energy: -77.675 flat angles C4'-P-C4' energy: -109.684 flat angles P-C4'-P energy: -72.256 tors. eta vs tors. theta energy: -158.498 Dist. restrs. and SS energy: 10.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -1508.173779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1508.173779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.302422 (E_RNA) where: Base-Base interactions energy: -1104.926 where: short stacking energy: -428.580 Base-Backbone interact. energy: -0.785 local terms energy: -419.591051 where: bonds (distance) C4'-P energy: -68.175 bonds (distance) P-C4' energy: -74.254 flat angles C4'-P-C4' energy: -98.761 flat angles P-C4'-P energy: -62.860 tors. eta vs tors. theta energy: -115.540 Dist. restrs. and SS energy: 17.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -2110.811662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.811662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.794830 (E_RNA) where: Base-Base interactions energy: -1508.956 where: short stacking energy: -608.305 Base-Backbone interact. energy: -0.329 local terms energy: -610.509722 where: bonds (distance) C4'-P energy: -106.686 bonds (distance) P-C4' energy: -106.215 flat angles C4'-P-C4' energy: -124.966 flat angles P-C4'-P energy: -84.914 tors. eta vs tors. theta energy: -187.729 Dist. restrs. and SS energy: 8.983 (S_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: 244 Temperature: 0.950000 Total energy: -2043.466899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.466899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.477448 (E_RNA) where: Base-Base interactions energy: -1451.969 where: short stacking energy: -609.064 Base-Backbone interact. energy: -1.225 local terms energy: -594.283496 where: bonds (distance) C4'-P energy: -84.112 bonds (distance) P-C4' energy: -102.530 flat angles C4'-P-C4' energy: -127.007 flat angles P-C4'-P energy: -87.816 tors. eta vs tors. theta energy: -192.819 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1994.792292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.792292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.295001 (E_RNA) where: Base-Base interactions energy: -1433.031 where: short stacking energy: -584.154 Base-Backbone interact. energy: -0.476 local terms energy: -564.788266 where: bonds (distance) C4'-P energy: -92.315 bonds (distance) P-C4' energy: -100.671 flat angles C4'-P-C4' energy: -112.741 flat angles P-C4'-P energy: -76.024 tors. eta vs tors. theta energy: -183.037 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: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1993.373412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.373412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.304301 (E_RNA) where: Base-Base interactions energy: -1418.826 where: short stacking energy: -576.272 Base-Backbone interact. energy: 0.228 local terms energy: -579.706593 where: bonds (distance) C4'-P energy: -98.761 bonds (distance) P-C4' energy: -106.384 flat angles C4'-P-C4' energy: -120.474 flat angles P-C4'-P energy: -64.040 tors. eta vs tors. theta energy: -190.047 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: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -1945.915874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.915874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.043312 (E_RNA) where: Base-Base interactions energy: -1409.594 where: short stacking energy: -574.312 Base-Backbone interact. energy: 0.342 local terms energy: -541.791033 where: bonds (distance) C4'-P energy: -82.829 bonds (distance) P-C4' energy: -96.096 flat angles C4'-P-C4' energy: -104.616 flat angles P-C4'-P energy: -74.861 tors. eta vs tors. theta energy: -183.389 Dist. restrs. and SS energy: 5.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -1865.524898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.524898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.208752 (E_RNA) where: Base-Base interactions energy: -1340.005 where: short stacking energy: -543.894 Base-Backbone interact. energy: -0.727 local terms energy: -528.476864 where: bonds (distance) C4'-P energy: -83.020 bonds (distance) P-C4' energy: -100.747 flat angles C4'-P-C4' energy: -106.190 flat angles P-C4'-P energy: -67.959 tors. eta vs tors. theta energy: -170.561 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: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1825.836145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.836145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.660554 (E_RNA) where: Base-Base interactions energy: -1336.576 where: short stacking energy: -529.196 Base-Backbone interact. energy: 3.637 local terms energy: -500.720576 where: bonds (distance) C4'-P energy: -84.608 bonds (distance) P-C4' energy: -75.285 flat angles C4'-P-C4' energy: -105.871 flat angles P-C4'-P energy: -67.355 tors. eta vs tors. theta energy: -167.601 Dist. restrs. and SS energy: 7.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -1752.870538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.870538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.493817 (E_RNA) where: Base-Base interactions energy: -1260.865 where: short stacking energy: -512.260 Base-Backbone interact. energy: 3.020 local terms energy: -502.648791 where: bonds (distance) C4'-P energy: -83.779 bonds (distance) P-C4' energy: -89.428 flat angles C4'-P-C4' energy: -106.902 flat angles P-C4'-P energy: -60.073 tors. eta vs tors. theta energy: -162.467 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -1651.253329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.253329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.812006 (E_RNA) where: Base-Base interactions energy: -1204.142 where: short stacking energy: -472.644 Base-Backbone interact. energy: 2.501 local terms energy: -465.170882 where: bonds (distance) C4'-P energy: -80.408 bonds (distance) P-C4' energy: -81.384 flat angles C4'-P-C4' energy: -101.166 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -149.893 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -1517.650622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1517.650622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1534.960271 (E_RNA) where: Base-Base interactions energy: -1088.564 where: short stacking energy: -452.557 Base-Backbone interact. energy: 1.569 local terms energy: -447.965470 where: bonds (distance) C4'-P energy: -65.705 bonds (distance) P-C4' energy: -85.889 flat angles C4'-P-C4' energy: -101.026 flat angles P-C4'-P energy: -61.127 tors. eta vs tors. theta energy: -134.218 Dist. restrs. and SS energy: 17.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -2094.702837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.702837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.553352 (E_RNA) where: Base-Base interactions energy: -1493.006 where: short stacking energy: -598.889 Base-Backbone interact. energy: -0.952 local terms energy: -606.595490 where: bonds (distance) C4'-P energy: -98.123 bonds (distance) P-C4' energy: -104.978 flat angles C4'-P-C4' energy: -130.562 flat angles P-C4'-P energy: -83.158 tors. eta vs tors. theta energy: -189.774 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: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -2046.255111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.255111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.581630 (E_RNA) where: Base-Base interactions energy: -1455.025 where: short stacking energy: -606.107 Base-Backbone interact. energy: 0.591 local terms energy: -596.147777 where: bonds (distance) C4'-P energy: -100.741 bonds (distance) P-C4' energy: -94.940 flat angles C4'-P-C4' energy: -119.928 flat angles P-C4'-P energy: -91.919 tors. eta vs tors. theta energy: -188.619 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1985.050168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.050168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.030143 (E_RNA) where: Base-Base interactions energy: -1403.451 where: short stacking energy: -568.701 Base-Backbone interact. energy: 0.582 local terms energy: -586.160390 where: bonds (distance) C4'-P energy: -98.717 bonds (distance) P-C4' energy: -96.783 flat angles C4'-P-C4' energy: -118.645 flat angles P-C4'-P energy: -92.330 tors. eta vs tors. theta energy: -179.686 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: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -2017.419497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.419497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.162391 (E_RNA) where: Base-Base interactions energy: -1446.512 where: short stacking energy: -565.521 Base-Backbone interact. energy: 1.190 local terms energy: -576.841086 where: bonds (distance) C4'-P energy: -95.378 bonds (distance) P-C4' energy: -86.843 flat angles C4'-P-C4' energy: -120.782 flat angles P-C4'-P energy: -83.974 tors. eta vs tors. theta energy: -189.864 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: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1935.120271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.120271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.912620 (E_RNA) where: Base-Base interactions energy: -1373.880 where: short stacking energy: -565.984 Base-Backbone interact. energy: 0.380 local terms energy: -567.412881 where: bonds (distance) C4'-P energy: -92.579 bonds (distance) P-C4' energy: -88.004 flat angles C4'-P-C4' energy: -120.608 flat angles P-C4'-P energy: -81.744 tors. eta vs tors. theta energy: -184.478 Dist. restrs. and SS energy: 5.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1873.421477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.421477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.299187 (E_RNA) where: Base-Base interactions energy: -1321.517 where: short stacking energy: -542.638 Base-Backbone interact. energy: 2.351 local terms energy: -561.133111 where: bonds (distance) C4'-P energy: -73.184 bonds (distance) P-C4' energy: -107.431 flat angles C4'-P-C4' energy: -115.855 flat angles P-C4'-P energy: -88.642 tors. eta vs tors. theta energy: -176.021 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -1828.869496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.869496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.593929 (E_RNA) where: Base-Base interactions energy: -1314.038 where: short stacking energy: -535.977 Base-Backbone interact. energy: -0.948 local terms energy: -520.608244 where: bonds (distance) C4'-P energy: -85.833 bonds (distance) P-C4' energy: -90.118 flat angles C4'-P-C4' energy: -112.945 flat angles P-C4'-P energy: -67.088 tors. eta vs tors. theta energy: -164.625 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -1714.587365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.587365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.927543 (E_RNA) where: Base-Base interactions energy: -1227.467 where: short stacking energy: -482.486 Base-Backbone interact. energy: -2.337 local terms energy: -493.123586 where: bonds (distance) C4'-P energy: -83.134 bonds (distance) P-C4' energy: -93.333 flat angles C4'-P-C4' energy: -105.019 flat angles P-C4'-P energy: -63.279 tors. eta vs tors. theta energy: -148.359 Dist. restrs. and SS energy: 8.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -1714.481243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.481243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.824991 (E_RNA) where: Base-Base interactions energy: -1239.704 where: short stacking energy: -499.940 Base-Backbone interact. energy: -0.701 local terms energy: -479.419777 where: bonds (distance) C4'-P energy: -50.048 bonds (distance) P-C4' energy: -87.437 flat angles C4'-P-C4' energy: -115.329 flat angles P-C4'-P energy: -75.637 tors. eta vs tors. theta energy: -150.969 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: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -1538.027969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1538.027969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.917660 (E_RNA) where: Base-Base interactions energy: -1111.470 where: short stacking energy: -446.439 Base-Backbone interact. energy: 1.148 local terms energy: -440.595709 where: bonds (distance) C4'-P energy: -80.623 bonds (distance) P-C4' energy: -80.126 flat angles C4'-P-C4' energy: -92.753 flat angles P-C4'-P energy: -53.183 tors. eta vs tors. theta energy: -133.910 Dist. restrs. and SS energy: 12.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -2142.407632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2142.407632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2150.789411 (E_RNA) where: Base-Base interactions energy: -1510.228 where: short stacking energy: -613.009 Base-Backbone interact. energy: -0.540 local terms energy: -640.021649 where: bonds (distance) C4'-P energy: -109.698 bonds (distance) P-C4' energy: -114.836 flat angles C4'-P-C4' energy: -131.764 flat angles P-C4'-P energy: -87.239 tors. eta vs tors. theta energy: -196.484 Dist. restrs. and SS energy: 8.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -2042.261066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.261066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.005024 (E_RNA) where: Base-Base interactions energy: -1432.698 where: short stacking energy: -598.482 Base-Backbone interact. energy: -1.005 local terms energy: -614.302007 where: bonds (distance) C4'-P energy: -110.825 bonds (distance) P-C4' energy: -94.253 flat angles C4'-P-C4' energy: -136.160 flat angles P-C4'-P energy: -84.314 tors. eta vs tors. theta energy: -188.749 Dist. restrs. and SS energy: 5.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -2025.667166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.667166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.589113 (E_RNA) where: Base-Base interactions energy: -1438.833 where: short stacking energy: -597.599 Base-Backbone interact. energy: -0.237 local terms energy: -590.519207 where: bonds (distance) C4'-P energy: -102.644 bonds (distance) P-C4' energy: -101.885 flat angles C4'-P-C4' energy: -122.117 flat angles P-C4'-P energy: -79.625 tors. eta vs tors. theta energy: -184.247 Dist. restrs. and SS energy: 3.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1987.794563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.794563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.218945 (E_RNA) where: Base-Base interactions energy: -1444.728 where: short stacking energy: -585.117 Base-Backbone interact. energy: 0.766 local terms energy: -550.257757 where: bonds (distance) C4'-P energy: -89.723 bonds (distance) P-C4' energy: -86.964 flat angles C4'-P-C4' energy: -118.605 flat angles P-C4'-P energy: -76.328 tors. eta vs tors. theta energy: -178.637 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1903.352990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.352990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.148348 (E_RNA) where: Base-Base interactions energy: -1365.074 where: short stacking energy: -567.130 Base-Backbone interact. energy: -0.184 local terms energy: -546.890169 where: bonds (distance) C4'-P energy: -101.281 bonds (distance) P-C4' energy: -82.215 flat angles C4'-P-C4' energy: -121.548 flat angles P-C4'-P energy: -72.109 tors. eta vs tors. theta energy: -169.737 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -1887.442168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.442168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1893.377972 (E_RNA) where: Base-Base interactions energy: -1363.787 where: short stacking energy: -563.324 Base-Backbone interact. energy: -1.290 local terms energy: -528.300626 where: bonds (distance) C4'-P energy: -91.586 bonds (distance) P-C4' energy: -73.948 flat angles C4'-P-C4' energy: -113.345 flat angles P-C4'-P energy: -74.720 tors. eta vs tors. theta energy: -174.701 Dist. restrs. and SS energy: 5.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -1825.984898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.984898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.887971 (E_RNA) where: Base-Base interactions energy: -1297.798 where: short stacking energy: -524.495 Base-Backbone interact. energy: 0.319 local terms energy: -541.409139 where: bonds (distance) C4'-P energy: -85.150 bonds (distance) P-C4' energy: -93.769 flat angles C4'-P-C4' energy: -112.457 flat angles P-C4'-P energy: -74.004 tors. eta vs tors. theta energy: -176.029 Dist. restrs. and SS energy: 12.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -1717.074532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.074532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.500949 (E_RNA) where: Base-Base interactions energy: -1247.505 where: short stacking energy: -512.706 Base-Backbone interact. energy: -0.518 local terms energy: -476.477664 where: bonds (distance) C4'-P energy: -89.737 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -94.378 flat angles P-C4'-P energy: -73.734 tors. eta vs tors. theta energy: -161.973 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -1694.496837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.496837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.068838 (E_RNA) where: Base-Base interactions energy: -1229.813 where: short stacking energy: -488.740 Base-Backbone interact. energy: -1.561 local terms energy: -472.694693 where: bonds (distance) C4'-P energy: -78.710 bonds (distance) P-C4' energy: -72.196 flat angles C4'-P-C4' energy: -95.052 flat angles P-C4'-P energy: -71.588 tors. eta vs tors. theta energy: -155.148 Dist. restrs. and SS energy: 9.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -1592.195236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.195236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.136889 (E_RNA) where: Base-Base interactions energy: -1145.783 where: short stacking energy: -454.604 Base-Backbone interact. energy: -1.294 local terms energy: -455.060085 where: bonds (distance) C4'-P energy: -89.201 bonds (distance) P-C4' energy: -77.918 flat angles C4'-P-C4' energy: -97.897 flat angles P-C4'-P energy: -49.528 tors. eta vs tors. theta energy: -140.516 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -2098.711287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.711287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.460781 (E_RNA) where: Base-Base interactions energy: -1506.467 where: short stacking energy: -616.747 Base-Backbone interact. energy: -1.386 local terms energy: -600.607879 where: bonds (distance) C4'-P energy: -88.146 bonds (distance) P-C4' energy: -101.507 flat angles C4'-P-C4' energy: -131.008 flat angles P-C4'-P energy: -86.754 tors. eta vs tors. theta energy: -193.194 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -2077.152776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.152776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.349286 (E_RNA) where: Base-Base interactions energy: -1472.003 where: short stacking energy: -633.361 Base-Backbone interact. energy: 1.021 local terms energy: -610.366862 where: bonds (distance) C4'-P energy: -107.486 bonds (distance) P-C4' energy: -101.692 flat angles C4'-P-C4' energy: -128.717 flat angles P-C4'-P energy: -82.222 tors. eta vs tors. theta energy: -190.249 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -2014.908000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.908000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.906063 (E_RNA) where: Base-Base interactions energy: -1450.179 where: short stacking energy: -588.536 Base-Backbone interact. energy: -0.359 local terms energy: -569.368335 where: bonds (distance) C4'-P energy: -96.441 bonds (distance) P-C4' energy: -87.366 flat angles C4'-P-C4' energy: -111.532 flat angles P-C4'-P energy: -85.222 tors. eta vs tors. theta energy: -188.806 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1969.648759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.648759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.187337 (E_RNA) where: Base-Base interactions energy: -1431.907 where: short stacking energy: -574.731 Base-Backbone interact. energy: -1.613 local terms energy: -541.666945 where: bonds (distance) C4'-P energy: -69.299 bonds (distance) P-C4' energy: -91.993 flat angles C4'-P-C4' energy: -117.691 flat angles P-C4'-P energy: -81.849 tors. eta vs tors. theta energy: -180.835 Dist. restrs. and SS energy: 5.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1902.258859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.258859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.862295 (E_RNA) where: Base-Base interactions energy: -1358.155 where: short stacking energy: -551.836 Base-Backbone interact. energy: 0.612 local terms energy: -549.320125 where: bonds (distance) C4'-P energy: -95.894 bonds (distance) P-C4' energy: -92.800 flat angles C4'-P-C4' energy: -116.368 flat angles P-C4'-P energy: -70.688 tors. eta vs tors. theta energy: -173.571 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -1897.306468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.306468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.731281 (E_RNA) where: Base-Base interactions energy: -1344.237 where: short stacking energy: -555.678 Base-Backbone interact. energy: -1.112 local terms energy: -558.382299 where: bonds (distance) C4'-P energy: -94.074 bonds (distance) P-C4' energy: -88.656 flat angles C4'-P-C4' energy: -119.595 flat angles P-C4'-P energy: -78.851 tors. eta vs tors. theta energy: -177.206 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -1830.642926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.642926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.930699 (E_RNA) where: Base-Base interactions energy: -1293.714 where: short stacking energy: -509.866 Base-Backbone interact. energy: -3.423 local terms energy: -538.793012 where: bonds (distance) C4'-P energy: -88.011 bonds (distance) P-C4' energy: -105.290 flat angles C4'-P-C4' energy: -108.123 flat angles P-C4'-P energy: -69.866 tors. eta vs tors. theta energy: -167.503 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -1689.375990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.375990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.734136 (E_RNA) where: Base-Base interactions energy: -1236.015 where: short stacking energy: -481.934 Base-Backbone interact. energy: 0.173 local terms energy: -460.891996 where: bonds (distance) C4'-P energy: -83.886 bonds (distance) P-C4' energy: -75.585 flat angles C4'-P-C4' energy: -98.735 flat angles P-C4'-P energy: -61.190 tors. eta vs tors. theta energy: -141.496 Dist. restrs. and SS energy: 7.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -1669.781767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.781767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.154641 (E_RNA) where: Base-Base interactions energy: -1183.987 where: short stacking energy: -462.171 Base-Backbone interact. energy: -0.881 local terms energy: -500.287298 where: bonds (distance) C4'-P energy: -78.994 bonds (distance) P-C4' energy: -92.801 flat angles C4'-P-C4' energy: -103.964 flat angles P-C4'-P energy: -67.154 tors. eta vs tors. theta energy: -157.375 Dist. restrs. and SS energy: 15.373 (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: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -1551.563128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.563128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.213818 (E_RNA) where: Base-Base interactions energy: -1134.859 where: short stacking energy: -447.103 Base-Backbone interact. energy: -0.293 local terms energy: -426.061376 where: bonds (distance) C4'-P energy: -85.431 bonds (distance) P-C4' energy: -59.590 flat angles C4'-P-C4' energy: -86.571 flat angles P-C4'-P energy: -59.516 tors. eta vs tors. theta energy: -134.953 Dist. restrs. and SS energy: 9.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -2094.821690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.821690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.062529 (E_RNA) where: Base-Base interactions energy: -1496.270 where: short stacking energy: -615.611 Base-Backbone interact. energy: -1.056 local terms energy: -608.736040 where: bonds (distance) C4'-P energy: -93.333 bonds (distance) P-C4' energy: -115.677 flat angles C4'-P-C4' energy: -124.595 flat angles P-C4'-P energy: -84.205 tors. eta vs tors. theta energy: -190.927 Dist. restrs. and SS energy: 11.241 (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: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -2085.355410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.355410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.351342 (E_RNA) where: Base-Base interactions energy: -1466.921 where: short stacking energy: -598.690 Base-Backbone interact. energy: -1.107 local terms energy: -622.323784 where: bonds (distance) C4'-P energy: -104.668 bonds (distance) P-C4' energy: -119.923 flat angles C4'-P-C4' energy: -122.920 flat angles P-C4'-P energy: -82.302 tors. eta vs tors. theta energy: -192.510 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -2026.317082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.317082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.633992 (E_RNA) where: Base-Base interactions energy: -1439.459 where: short stacking energy: -586.182 Base-Backbone interact. energy: -2.418 local terms energy: -590.756988 where: bonds (distance) C4'-P energy: -98.342 bonds (distance) P-C4' energy: -98.767 flat angles C4'-P-C4' energy: -123.941 flat angles P-C4'-P energy: -78.980 tors. eta vs tors. theta energy: -190.727 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1963.263894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.263894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.170199 (E_RNA) where: Base-Base interactions energy: -1415.456 where: short stacking energy: -579.963 Base-Backbone interact. energy: 2.047 local terms energy: -554.761438 where: bonds (distance) C4'-P energy: -94.354 bonds (distance) P-C4' energy: -96.736 flat angles C4'-P-C4' energy: -107.817 flat angles P-C4'-P energy: -76.291 tors. eta vs tors. theta energy: -179.562 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1919.933339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.933339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.264217 (E_RNA) where: Base-Base interactions energy: -1364.845 where: short stacking energy: -565.853 Base-Backbone interact. energy: -0.981 local terms energy: -558.438423 where: bonds (distance) C4'-P energy: -98.963 bonds (distance) P-C4' energy: -91.888 flat angles C4'-P-C4' energy: -115.844 flat angles P-C4'-P energy: -71.629 tors. eta vs tors. theta energy: -180.115 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1903.247582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.247582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.179720 (E_RNA) where: Base-Base interactions energy: -1351.339 where: short stacking energy: -550.746 Base-Backbone interact. energy: -0.995 local terms energy: -556.845677 where: bonds (distance) C4'-P energy: -93.830 bonds (distance) P-C4' energy: -90.921 flat angles C4'-P-C4' energy: -118.395 flat angles P-C4'-P energy: -71.377 tors. eta vs tors. theta energy: -182.323 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -1855.178267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.178267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.457071 (E_RNA) where: Base-Base interactions energy: -1298.080 where: short stacking energy: -531.663 Base-Backbone interact. energy: 0.235 local terms energy: -565.612311 where: bonds (distance) C4'-P energy: -88.418 bonds (distance) P-C4' energy: -104.014 flat angles C4'-P-C4' energy: -116.089 flat angles P-C4'-P energy: -80.060 tors. eta vs tors. theta energy: -177.031 Dist. restrs. and SS energy: 8.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -1716.638066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.638066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.464315 (E_RNA) where: Base-Base interactions energy: -1224.817 where: short stacking energy: -500.056 Base-Backbone interact. energy: -0.626 local terms energy: -500.020774 where: bonds (distance) C4'-P energy: -73.947 bonds (distance) P-C4' energy: -83.095 flat angles C4'-P-C4' energy: -116.849 flat angles P-C4'-P energy: -70.761 tors. eta vs tors. theta energy: -155.367 Dist. restrs. and SS energy: 8.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -1652.954959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.954959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.803774 (E_RNA) where: Base-Base interactions energy: -1213.430 where: short stacking energy: -488.674 Base-Backbone interact. energy: 1.434 local terms energy: -446.808237 where: bonds (distance) C4'-P energy: -74.138 bonds (distance) P-C4' energy: -80.271 flat angles C4'-P-C4' energy: -90.613 flat angles P-C4'-P energy: -62.536 tors. eta vs tors. theta energy: -139.251 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -1580.271934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.271934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1590.676438 (E_RNA) where: Base-Base interactions energy: -1152.494 where: short stacking energy: -460.266 Base-Backbone interact. energy: -0.961 local terms energy: -437.221126 where: bonds (distance) C4'-P energy: -75.010 bonds (distance) P-C4' energy: -79.038 flat angles C4'-P-C4' energy: -84.129 flat angles P-C4'-P energy: -57.743 tors. eta vs tors. theta energy: -141.301 Dist. restrs. and SS energy: 10.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -2103.063475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.063475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.816244 (E_RNA) where: Base-Base interactions energy: -1486.427 where: short stacking energy: -596.859 Base-Backbone interact. energy: -1.091 local terms energy: -624.298691 where: bonds (distance) C4'-P energy: -100.673 bonds (distance) P-C4' energy: -113.063 flat angles C4'-P-C4' energy: -129.030 flat angles P-C4'-P energy: -94.420 tors. eta vs tors. theta energy: -187.113 Dist. restrs. and SS energy: 8.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -2082.737512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.737512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.643683 (E_RNA) where: Base-Base interactions energy: -1476.168 where: short stacking energy: -617.362 Base-Backbone interact. energy: -1.087 local terms energy: -610.389094 where: bonds (distance) C4'-P energy: -84.131 bonds (distance) P-C4' energy: -107.710 flat angles C4'-P-C4' energy: -130.543 flat angles P-C4'-P energy: -91.759 tors. eta vs tors. theta energy: -196.247 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -2034.219632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.219632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.257810 (E_RNA) where: Base-Base interactions energy: -1453.757 where: short stacking energy: -589.002 Base-Backbone interact. energy: -1.781 local terms energy: -583.719307 where: bonds (distance) C4'-P energy: -95.911 bonds (distance) P-C4' energy: -93.343 flat angles C4'-P-C4' energy: -125.129 flat angles P-C4'-P energy: -87.014 tors. eta vs tors. theta energy: -182.322 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1983.328184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.328184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.804083 (E_RNA) where: Base-Base interactions energy: -1413.382 where: short stacking energy: -581.958 Base-Backbone interact. energy: -2.443 local terms energy: -572.979759 where: bonds (distance) C4'-P energy: -92.399 bonds (distance) P-C4' energy: -105.686 flat angles C4'-P-C4' energy: -120.342 flat angles P-C4'-P energy: -75.225 tors. eta vs tors. theta energy: -179.328 Dist. restrs. and SS energy: 5.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1920.218442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.218442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.559797 (E_RNA) where: Base-Base interactions energy: -1350.521 where: short stacking energy: -580.022 Base-Backbone interact. energy: -1.349 local terms energy: -573.690094 where: bonds (distance) C4'-P energy: -96.419 bonds (distance) P-C4' energy: -103.183 flat angles C4'-P-C4' energy: -112.973 flat angles P-C4'-P energy: -80.962 tors. eta vs tors. theta energy: -180.154 Dist. restrs. and SS energy: 5.341 (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: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -1904.759493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.759493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.409663 (E_RNA) where: Base-Base interactions energy: -1341.645 where: short stacking energy: -546.691 Base-Backbone interact. energy: -0.892 local terms energy: -566.873486 where: bonds (distance) C4'-P energy: -95.922 bonds (distance) P-C4' energy: -85.507 flat angles C4'-P-C4' energy: -121.899 flat angles P-C4'-P energy: -85.185 tors. eta vs tors. theta energy: -178.360 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: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1822.314343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.314343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.650456 (E_RNA) where: Base-Base interactions energy: -1319.834 where: short stacking energy: -548.643 Base-Backbone interact. energy: -2.017 local terms energy: -505.799156 where: bonds (distance) C4'-P energy: -69.688 bonds (distance) P-C4' energy: -79.252 flat angles C4'-P-C4' energy: -118.330 flat angles P-C4'-P energy: -65.459 tors. eta vs tors. theta energy: -173.071 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: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -1704.564404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.564404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.449831 (E_RNA) where: Base-Base interactions energy: -1210.691 where: short stacking energy: -496.503 Base-Backbone interact. energy: 0.047 local terms energy: -504.805260 where: bonds (distance) C4'-P energy: -79.226 bonds (distance) P-C4' energy: -90.668 flat angles C4'-P-C4' energy: -103.232 flat angles P-C4'-P energy: -69.589 tors. eta vs tors. theta energy: -162.090 Dist. restrs. and SS energy: 10.885 (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: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -1662.225494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.225494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.391165 (E_RNA) where: Base-Base interactions energy: -1213.915 where: short stacking energy: -487.681 Base-Backbone interact. energy: -0.366 local terms energy: -455.110000 where: bonds (distance) C4'-P energy: -78.302 bonds (distance) P-C4' energy: -84.589 flat angles C4'-P-C4' energy: -90.500 flat angles P-C4'-P energy: -53.126 tors. eta vs tors. theta energy: -148.592 Dist. restrs. and SS energy: 7.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -1569.994550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.994550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1584.457785 (E_RNA) where: Base-Base interactions energy: -1122.976 where: short stacking energy: -447.359 Base-Backbone interact. energy: 0.517 local terms energy: -461.998064 where: bonds (distance) C4'-P energy: -75.633 bonds (distance) P-C4' energy: -70.252 flat angles C4'-P-C4' energy: -110.378 flat angles P-C4'-P energy: -65.888 tors. eta vs tors. theta energy: -139.847 Dist. restrs. and SS energy: 14.463 (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: 250 Temperature: 0.900000 Total energy: -2099.780210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.780210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.097022 (E_RNA) where: Base-Base interactions energy: -1486.907 where: short stacking energy: -605.658 Base-Backbone interact. energy: -2.402 local terms energy: -618.787883 where: bonds (distance) C4'-P energy: -101.922 bonds (distance) P-C4' energy: -106.251 flat angles C4'-P-C4' energy: -123.329 flat angles P-C4'-P energy: -97.021 tors. eta vs tors. theta energy: -190.264 Dist. restrs. and SS energy: 8.317 (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: 9 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -2062.752522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.752522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.391122 (E_RNA) where: Base-Base interactions energy: -1466.749 where: short stacking energy: -616.658 Base-Backbone interact. energy: -0.256 local terms energy: -601.385819 where: bonds (distance) C4'-P energy: -101.927 bonds (distance) P-C4' energy: -109.615 flat angles C4'-P-C4' energy: -119.096 flat angles P-C4'-P energy: -83.254 tors. eta vs tors. theta energy: -187.494 Dist. restrs. and SS energy: 5.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -2033.622846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.622846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.026349 (E_RNA) where: Base-Base interactions energy: -1434.349 where: short stacking energy: -592.157 Base-Backbone interact. energy: -0.969 local terms energy: -604.708120 where: bonds (distance) C4'-P energy: -104.073 bonds (distance) P-C4' energy: -101.912 flat angles C4'-P-C4' energy: -121.950 flat angles P-C4'-P energy: -92.786 tors. eta vs tors. theta energy: -183.987 Dist. restrs. and SS energy: 6.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1974.133192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.133192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.118941 (E_RNA) where: Base-Base interactions energy: -1407.047 where: short stacking energy: -575.837 Base-Backbone interact. energy: 4.135 local terms energy: -576.207489 where: bonds (distance) C4'-P energy: -102.310 bonds (distance) P-C4' energy: -83.615 flat angles C4'-P-C4' energy: -120.939 flat angles P-C4'-P energy: -79.870 tors. eta vs tors. theta energy: -189.473 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: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -1987.635312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.635312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.018924 (E_RNA) where: Base-Base interactions energy: -1426.575 where: short stacking energy: -583.067 Base-Backbone interact. energy: -0.527 local terms energy: -564.917496 where: bonds (distance) C4'-P energy: -78.109 bonds (distance) P-C4' energy: -90.048 flat angles C4'-P-C4' energy: -116.208 flat angles P-C4'-P energy: -96.707 tors. eta vs tors. theta energy: -183.845 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -1881.173600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.173600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.143152 (E_RNA) where: Base-Base interactions energy: -1329.870 where: short stacking energy: -554.387 Base-Backbone interact. energy: -0.753 local terms energy: -556.520606 where: bonds (distance) C4'-P energy: -91.415 bonds (distance) P-C4' energy: -91.325 flat angles C4'-P-C4' energy: -117.242 flat angles P-C4'-P energy: -80.397 tors. eta vs tors. theta energy: -176.141 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: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -1851.105857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.105857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.374203 (E_RNA) where: Base-Base interactions energy: -1328.560 where: short stacking energy: -542.644 Base-Backbone interact. energy: -0.283 local terms energy: -527.531135 where: bonds (distance) C4'-P energy: -75.285 bonds (distance) P-C4' energy: -91.553 flat angles C4'-P-C4' energy: -119.309 flat angles P-C4'-P energy: -61.870 tors. eta vs tors. theta energy: -179.514 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -1717.455173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.455173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.401313 (E_RNA) where: Base-Base interactions energy: -1225.295 where: short stacking energy: -494.215 Base-Backbone interact. energy: 0.063 local terms energy: -500.168726 where: bonds (distance) C4'-P energy: -92.201 bonds (distance) P-C4' energy: -100.105 flat angles C4'-P-C4' energy: -97.204 flat angles P-C4'-P energy: -52.116 tors. eta vs tors. theta energy: -158.543 Dist. restrs. and SS energy: 7.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -1640.192019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.192019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1653.649551 (E_RNA) where: Base-Base interactions energy: -1206.131 where: short stacking energy: -474.119 Base-Backbone interact. energy: 1.127 local terms energy: -448.645562 where: bonds (distance) C4'-P energy: -60.818 bonds (distance) P-C4' energy: -78.141 flat angles C4'-P-C4' energy: -99.984 flat angles P-C4'-P energy: -68.216 tors. eta vs tors. theta energy: -141.487 Dist. restrs. and SS energy: 13.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -1560.778164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.778164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1571.998803 (E_RNA) where: Base-Base interactions energy: -1142.468 where: short stacking energy: -446.529 Base-Backbone interact. energy: -1.648 local terms energy: -427.882598 where: bonds (distance) C4'-P energy: -73.593 bonds (distance) P-C4' energy: -71.745 flat angles C4'-P-C4' energy: -90.759 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -146.054 Dist. restrs. and SS energy: 11.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -2109.371303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.371303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.675365 (E_RNA) where: Base-Base interactions energy: -1500.469 where: short stacking energy: -602.441 Base-Backbone interact. energy: -1.639 local terms energy: -614.567893 where: bonds (distance) C4'-P energy: -109.706 bonds (distance) P-C4' energy: -106.711 flat angles C4'-P-C4' energy: -121.031 flat angles P-C4'-P energy: -87.365 tors. eta vs tors. theta energy: -189.756 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -2080.000943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.000943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.083541 (E_RNA) where: Base-Base interactions energy: -1486.770 where: short stacking energy: -608.745 Base-Backbone interact. energy: -0.982 local terms energy: -596.331472 where: bonds (distance) C4'-P energy: -95.671 bonds (distance) P-C4' energy: -104.513 flat angles C4'-P-C4' energy: -117.975 flat angles P-C4'-P energy: -89.832 tors. eta vs tors. theta energy: -188.341 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -2052.524828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.524828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.731071 (E_RNA) where: Base-Base interactions energy: -1455.050 where: short stacking energy: -625.618 Base-Backbone interact. energy: 0.114 local terms energy: -602.795025 where: bonds (distance) C4'-P energy: -96.545 bonds (distance) P-C4' energy: -102.616 flat angles C4'-P-C4' energy: -128.836 flat angles P-C4'-P energy: -81.526 tors. eta vs tors. theta energy: -193.273 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1994.557036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.557036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.050676 (E_RNA) where: Base-Base interactions energy: -1422.373 where: short stacking energy: -582.411 Base-Backbone interact. energy: 1.473 local terms energy: -579.150670 where: bonds (distance) C4'-P energy: -88.671 bonds (distance) P-C4' energy: -96.447 flat angles C4'-P-C4' energy: -120.803 flat angles P-C4'-P energy: -87.338 tors. eta vs tors. theta energy: -185.892 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: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1935.290333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.290333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.471502 (E_RNA) where: Base-Base interactions energy: -1385.010 where: short stacking energy: -557.764 Base-Backbone interact. energy: -1.368 local terms energy: -555.094107 where: bonds (distance) C4'-P energy: -88.696 bonds (distance) P-C4' energy: -95.944 flat angles C4'-P-C4' energy: -115.687 flat angles P-C4'-P energy: -77.789 tors. eta vs tors. theta energy: -176.978 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -1905.503836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.503836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.264460 (E_RNA) where: Base-Base interactions energy: -1372.835 where: short stacking energy: -568.156 Base-Backbone interact. energy: -0.600 local terms energy: -539.829522 where: bonds (distance) C4'-P energy: -83.922 bonds (distance) P-C4' energy: -79.942 flat angles C4'-P-C4' energy: -124.303 flat angles P-C4'-P energy: -71.801 tors. eta vs tors. theta energy: -179.861 Dist. restrs. and SS energy: 7.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1822.554873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.554873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.046350 (E_RNA) where: Base-Base interactions energy: -1326.626 where: short stacking energy: -529.824 Base-Backbone interact. energy: 0.216 local terms energy: -504.636433 where: bonds (distance) C4'-P energy: -89.961 bonds (distance) P-C4' energy: -84.149 flat angles C4'-P-C4' energy: -90.781 flat angles P-C4'-P energy: -77.563 tors. eta vs tors. theta energy: -162.183 Dist. restrs. and SS energy: 8.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -1717.440829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.440829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.603835 (E_RNA) where: Base-Base interactions energy: -1232.894 where: short stacking energy: -509.879 Base-Backbone interact. energy: 1.110 local terms energy: -496.819538 where: bonds (distance) C4'-P energy: -81.965 bonds (distance) P-C4' energy: -85.125 flat angles C4'-P-C4' energy: -99.330 flat angles P-C4'-P energy: -69.636 tors. eta vs tors. theta energy: -160.763 Dist. restrs. and SS energy: 11.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -1653.850598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.850598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1664.100698 (E_RNA) where: Base-Base interactions energy: -1194.042 where: short stacking energy: -480.321 Base-Backbone interact. energy: -0.211 local terms energy: -469.847654 where: bonds (distance) C4'-P energy: -80.333 bonds (distance) P-C4' energy: -78.405 flat angles C4'-P-C4' energy: -99.009 flat angles P-C4'-P energy: -66.978 tors. eta vs tors. theta energy: -145.123 Dist. restrs. and SS energy: 10.250 (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: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -1599.699340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.699340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.805210 (E_RNA) where: Base-Base interactions energy: -1158.043 where: short stacking energy: -452.075 Base-Backbone interact. energy: 1.023 local terms energy: -451.785325 where: bonds (distance) C4'-P energy: -85.025 bonds (distance) P-C4' energy: -86.315 flat angles C4'-P-C4' energy: -74.573 flat angles P-C4'-P energy: -56.670 tors. eta vs tors. theta energy: -149.201 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -2103.299177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.299177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.136222 (E_RNA) where: Base-Base interactions energy: -1494.999 where: short stacking energy: -601.534 Base-Backbone interact. energy: -1.240 local terms energy: -613.897820 where: bonds (distance) C4'-P energy: -100.503 bonds (distance) P-C4' energy: -108.328 flat angles C4'-P-C4' energy: -126.970 flat angles P-C4'-P energy: -86.486 tors. eta vs tors. theta energy: -191.610 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: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -2067.135167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.135167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.014040 (E_RNA) where: Base-Base interactions energy: -1472.401 where: short stacking energy: -585.935 Base-Backbone interact. energy: 0.111 local terms energy: -601.724147 where: bonds (distance) C4'-P energy: -93.259 bonds (distance) P-C4' energy: -106.013 flat angles C4'-P-C4' energy: -123.529 flat angles P-C4'-P energy: -80.319 tors. eta vs tors. theta energy: -198.604 Dist. restrs. and SS energy: 6.879 (S_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: 252 Temperature: 1.000000 Total energy: -2053.937397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.937397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.974208 (E_RNA) where: Base-Base interactions energy: -1457.974 where: short stacking energy: -605.470 Base-Backbone interact. energy: -2.242 local terms energy: -597.758339 where: bonds (distance) C4'-P energy: -95.311 bonds (distance) P-C4' energy: -98.444 flat angles C4'-P-C4' energy: -121.988 flat angles P-C4'-P energy: -95.993 tors. eta vs tors. theta energy: -186.022 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1979.131726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.131726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.225387 (E_RNA) where: Base-Base interactions energy: -1418.429 where: short stacking energy: -585.192 Base-Backbone interact. energy: -0.546 local terms energy: -567.250053 where: bonds (distance) C4'-P energy: -84.692 bonds (distance) P-C4' energy: -101.368 flat angles C4'-P-C4' energy: -110.414 flat angles P-C4'-P energy: -86.059 tors. eta vs tors. theta energy: -184.717 Dist. restrs. and SS energy: 7.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1923.232733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.232733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.302484 (E_RNA) where: Base-Base interactions energy: -1374.559 where: short stacking energy: -572.727 Base-Backbone interact. energy: -1.605 local terms energy: -552.138854 where: bonds (distance) C4'-P energy: -85.964 bonds (distance) P-C4' energy: -102.316 flat angles C4'-P-C4' energy: -116.824 flat angles P-C4'-P energy: -70.834 tors. eta vs tors. theta energy: -176.200 Dist. restrs. and SS energy: 5.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -1895.324657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.324657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.956804 (E_RNA) where: Base-Base interactions energy: -1358.215 where: short stacking energy: -561.714 Base-Backbone interact. energy: 0.418 local terms energy: -543.159795 where: bonds (distance) C4'-P energy: -87.052 bonds (distance) P-C4' energy: -94.800 flat angles C4'-P-C4' energy: -120.845 flat angles P-C4'-P energy: -65.736 tors. eta vs tors. theta energy: -174.727 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: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -1783.076923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.076923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.518182 (E_RNA) where: Base-Base interactions energy: -1277.989 where: short stacking energy: -502.826 Base-Backbone interact. energy: -1.023 local terms energy: -512.505723 where: bonds (distance) C4'-P energy: -72.562 bonds (distance) P-C4' energy: -103.882 flat angles C4'-P-C4' energy: -110.362 flat angles P-C4'-P energy: -65.586 tors. eta vs tors. theta energy: -160.113 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -1722.050776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.050776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.184761 (E_RNA) where: Base-Base interactions energy: -1249.687 where: short stacking energy: -491.385 Base-Backbone interact. energy: -0.348 local terms energy: -482.149387 where: bonds (distance) C4'-P energy: -63.416 bonds (distance) P-C4' energy: -82.307 flat angles C4'-P-C4' energy: -112.526 flat angles P-C4'-P energy: -66.531 tors. eta vs tors. theta energy: -157.370 Dist. restrs. and SS energy: 10.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -1706.925133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.925133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.314454 (E_RNA) where: Base-Base interactions energy: -1214.241 where: short stacking energy: -475.949 Base-Backbone interact. energy: 2.323 local terms energy: -506.396103 where: bonds (distance) C4'-P energy: -103.469 bonds (distance) P-C4' energy: -78.382 flat angles C4'-P-C4' energy: -105.131 flat angles P-C4'-P energy: -76.551 tors. eta vs tors. theta energy: -142.863 Dist. restrs. and SS energy: 11.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -1579.210792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.210792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.023031 (E_RNA) where: Base-Base interactions energy: -1141.129 where: short stacking energy: -451.485 Base-Backbone interact. energy: -0.480 local terms energy: -451.414480 where: bonds (distance) C4'-P energy: -84.747 bonds (distance) P-C4' energy: -69.493 flat angles C4'-P-C4' energy: -88.449 flat angles P-C4'-P energy: -60.473 tors. eta vs tors. theta energy: -148.253 Dist. restrs. and SS energy: 13.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -2124.162217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2124.162217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.831343 (E_RNA) where: Base-Base interactions energy: -1510.689 where: short stacking energy: -615.078 Base-Backbone interact. energy: 1.432 local terms energy: -620.574903 where: bonds (distance) C4'-P energy: -102.165 bonds (distance) P-C4' energy: -108.949 flat angles C4'-P-C4' energy: -131.676 flat angles P-C4'-P energy: -84.671 tors. eta vs tors. theta energy: -193.115 Dist. restrs. and SS energy: 5.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -2078.758441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.758441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.293974 (E_RNA) where: Base-Base interactions energy: -1476.260 where: short stacking energy: -594.085 Base-Backbone interact. energy: -1.194 local terms energy: -604.840295 where: bonds (distance) C4'-P energy: -89.230 bonds (distance) P-C4' energy: -112.376 flat angles C4'-P-C4' energy: -126.642 flat angles P-C4'-P energy: -81.157 tors. eta vs tors. theta energy: -195.434 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -2041.082865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.082865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.586268 (E_RNA) where: Base-Base interactions energy: -1442.901 where: short stacking energy: -584.301 Base-Backbone interact. energy: -0.609 local terms energy: -601.076884 where: bonds (distance) C4'-P energy: -109.468 bonds (distance) P-C4' energy: -97.370 flat angles C4'-P-C4' energy: -120.016 flat angles P-C4'-P energy: -86.047 tors. eta vs tors. theta energy: -188.176 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: 4, replica: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1978.058490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.058490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.525574 (E_RNA) where: Base-Base interactions energy: -1426.585 where: short stacking energy: -572.125 Base-Backbone interact. energy: -1.096 local terms energy: -553.844669 where: bonds (distance) C4'-P energy: -103.516 bonds (distance) P-C4' energy: -80.557 flat angles C4'-P-C4' energy: -120.268 flat angles P-C4'-P energy: -76.321 tors. eta vs tors. theta energy: -173.183 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1951.451655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.451655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.320613 (E_RNA) where: Base-Base interactions energy: -1377.105 where: short stacking energy: -573.882 Base-Backbone interact. energy: -1.098 local terms energy: -577.117942 where: bonds (distance) C4'-P energy: -102.675 bonds (distance) P-C4' energy: -98.755 flat angles C4'-P-C4' energy: -114.303 flat angles P-C4'-P energy: -77.458 tors. eta vs tors. theta energy: -183.927 Dist. restrs. and SS energy: 3.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1915.844058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.844058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.698039 (E_RNA) where: Base-Base interactions energy: -1360.697 where: short stacking energy: -560.247 Base-Backbone interact. energy: -1.580 local terms energy: -558.420389 where: bonds (distance) C4'-P energy: -92.703 bonds (distance) P-C4' energy: -96.011 flat angles C4'-P-C4' energy: -114.849 flat angles P-C4'-P energy: -72.862 tors. eta vs tors. theta energy: -181.995 Dist. restrs. and SS energy: 4.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -1838.981196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.981196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.996181 (E_RNA) where: Base-Base interactions energy: -1325.840 where: short stacking energy: -525.546 Base-Backbone interact. energy: -0.138 local terms energy: -518.017966 where: bonds (distance) C4'-P energy: -90.116 bonds (distance) P-C4' energy: -83.622 flat angles C4'-P-C4' energy: -99.530 flat angles P-C4'-P energy: -80.687 tors. eta vs tors. theta energy: -164.064 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -1751.787150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.787150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.604948 (E_RNA) where: Base-Base interactions energy: -1268.887 where: short stacking energy: -506.940 Base-Backbone interact. energy: 1.269 local terms energy: -490.986900 where: bonds (distance) C4'-P energy: -71.731 bonds (distance) P-C4' energy: -100.735 flat angles C4'-P-C4' energy: -102.609 flat angles P-C4'-P energy: -56.004 tors. eta vs tors. theta energy: -159.908 Dist. restrs. and SS energy: 6.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -1669.809143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.809143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.057402 (E_RNA) where: Base-Base interactions energy: -1197.585 where: short stacking energy: -458.684 Base-Backbone interact. energy: 0.351 local terms energy: -481.823292 where: bonds (distance) C4'-P energy: -79.062 bonds (distance) P-C4' energy: -95.098 flat angles C4'-P-C4' energy: -101.338 flat angles P-C4'-P energy: -64.257 tors. eta vs tors. theta energy: -142.067 Dist. restrs. and SS energy: 9.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -1550.254556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1550.254556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.958254 (E_RNA) where: Base-Base interactions energy: -1115.874 where: short stacking energy: -442.301 Base-Backbone interact. energy: 0.867 local terms energy: -447.950634 where: bonds (distance) C4'-P energy: -83.833 bonds (distance) P-C4' energy: -84.773 flat angles C4'-P-C4' energy: -99.072 flat angles P-C4'-P energy: -54.599 tors. eta vs tors. theta energy: -125.674 Dist. restrs. and SS energy: 12.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -2114.446689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.446689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.401177 (E_RNA) where: Base-Base interactions energy: -1503.132 where: short stacking energy: -623.974 Base-Backbone interact. energy: -1.233 local terms energy: -617.035787 where: bonds (distance) C4'-P energy: -107.904 bonds (distance) P-C4' energy: -103.138 flat angles C4'-P-C4' energy: -123.405 flat angles P-C4'-P energy: -90.783 tors. eta vs tors. theta energy: -191.806 Dist. restrs. and SS energy: 6.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -2064.232607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.232607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.849444 (E_RNA) where: Base-Base interactions energy: -1480.278 where: short stacking energy: -599.621 Base-Backbone interact. energy: 0.531 local terms energy: -588.102622 where: bonds (distance) C4'-P energy: -102.655 bonds (distance) P-C4' energy: -100.611 flat angles C4'-P-C4' energy: -108.897 flat angles P-C4'-P energy: -84.500 tors. eta vs tors. theta energy: -191.440 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: 3, replica: 9 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -2028.640049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.640049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.142037 (E_RNA) where: Base-Base interactions energy: -1451.369 where: short stacking energy: -598.706 Base-Backbone interact. energy: -2.303 local terms energy: -580.470808 where: bonds (distance) C4'-P energy: -91.316 bonds (distance) P-C4' energy: -88.074 flat angles C4'-P-C4' energy: -124.586 flat angles P-C4'-P energy: -87.703 tors. eta vs tors. theta energy: -188.792 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1989.151546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.151546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.649541 (E_RNA) where: Base-Base interactions energy: -1431.109 where: short stacking energy: -589.587 Base-Backbone interact. energy: 1.858 local terms energy: -564.398015 where: bonds (distance) C4'-P energy: -95.437 bonds (distance) P-C4' energy: -91.858 flat angles C4'-P-C4' energy: -113.489 flat angles P-C4'-P energy: -76.564 tors. eta vs tors. theta energy: -187.049 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -1929.871844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1929.871844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.218512 (E_RNA) where: Base-Base interactions energy: -1399.428 where: short stacking energy: -571.121 Base-Backbone interact. energy: -1.062 local terms energy: -535.728363 where: bonds (distance) C4'-P energy: -85.576 bonds (distance) P-C4' energy: -87.168 flat angles C4'-P-C4' energy: -108.951 flat angles P-C4'-P energy: -69.633 tors. eta vs tors. theta energy: -184.401 Dist. restrs. and SS energy: 6.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1904.761103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.761103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1911.222122 (E_RNA) where: Base-Base interactions energy: -1383.253 where: short stacking energy: -559.516 Base-Backbone interact. energy: -1.331 local terms energy: -526.638034 where: bonds (distance) C4'-P energy: -82.557 bonds (distance) P-C4' energy: -94.323 flat angles C4'-P-C4' energy: -114.832 flat angles P-C4'-P energy: -60.382 tors. eta vs tors. theta energy: -174.545 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -1815.624874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.624874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.550936 (E_RNA) where: Base-Base interactions energy: -1314.363 where: short stacking energy: -535.802 Base-Backbone interact. energy: -0.232 local terms energy: -508.956353 where: bonds (distance) C4'-P energy: -78.160 bonds (distance) P-C4' energy: -90.696 flat angles C4'-P-C4' energy: -104.866 flat angles P-C4'-P energy: -64.151 tors. eta vs tors. theta energy: -171.084 Dist. restrs. and SS energy: 7.926 (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: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -1698.777606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.777606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.103515 (E_RNA) where: Base-Base interactions energy: -1216.170 where: short stacking energy: -479.953 Base-Backbone interact. energy: -1.503 local terms energy: -492.430187 where: bonds (distance) C4'-P energy: -88.232 bonds (distance) P-C4' energy: -65.356 flat angles C4'-P-C4' energy: -105.267 flat angles P-C4'-P energy: -70.447 tors. eta vs tors. theta energy: -163.129 Dist. restrs. and SS energy: 11.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -1678.539538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.539538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.076865 (E_RNA) where: Base-Base interactions energy: -1208.263 where: short stacking energy: -465.311 Base-Backbone interact. energy: -1.200 local terms energy: -477.614367 where: bonds (distance) C4'-P energy: -86.446 bonds (distance) P-C4' energy: -74.079 flat angles C4'-P-C4' energy: -91.680 flat angles P-C4'-P energy: -81.620 tors. eta vs tors. theta energy: -143.790 Dist. restrs. and SS energy: 8.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -1532.060084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1532.060084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1548.386201 (E_RNA) where: Base-Base interactions energy: -1099.198 where: short stacking energy: -425.209 Base-Backbone interact. energy: -2.288 local terms energy: -446.899928 where: bonds (distance) C4'-P energy: -72.051 bonds (distance) P-C4' energy: -84.933 flat angles C4'-P-C4' energy: -97.779 flat angles P-C4'-P energy: -63.929 tors. eta vs tors. theta energy: -128.207 Dist. restrs. and SS energy: 16.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -2109.264234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.264234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.180358 (E_RNA) where: Base-Base interactions energy: -1482.795 where: short stacking energy: -605.278 Base-Backbone interact. energy: -0.897 local terms energy: -635.488643 where: bonds (distance) C4'-P energy: -106.482 bonds (distance) P-C4' energy: -108.966 flat angles C4'-P-C4' energy: -132.105 flat angles P-C4'-P energy: -88.449 tors. eta vs tors. theta energy: -199.486 Dist. restrs. and SS energy: 9.916 (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: 255 Temperature: 0.950000 Total energy: -2059.053774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.053774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.860600 (E_RNA) where: Base-Base interactions energy: -1468.924 where: short stacking energy: -596.551 Base-Backbone interact. energy: -0.463 local terms energy: -594.473609 where: bonds (distance) C4'-P energy: -104.839 bonds (distance) P-C4' energy: -103.486 flat angles C4'-P-C4' energy: -117.495 flat angles P-C4'-P energy: -81.980 tors. eta vs tors. theta energy: -186.674 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: 3, replica: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -2020.882189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.882189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.659483 (E_RNA) where: Base-Base interactions energy: -1434.349 where: short stacking energy: -591.891 Base-Backbone interact. energy: 2.063 local terms energy: -593.373717 where: bonds (distance) C4'-P energy: -93.061 bonds (distance) P-C4' energy: -114.533 flat angles C4'-P-C4' energy: -117.719 flat angles P-C4'-P energy: -86.726 tors. eta vs tors. theta energy: -181.334 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -1964.555212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.555212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.487695 (E_RNA) where: Base-Base interactions energy: -1400.489 where: short stacking energy: -568.344 Base-Backbone interact. energy: -2.191 local terms energy: -565.807447 where: bonds (distance) C4'-P energy: -82.244 bonds (distance) P-C4' energy: -99.770 flat angles C4'-P-C4' energy: -117.040 flat angles P-C4'-P energy: -90.012 tors. eta vs tors. theta energy: -176.742 Dist. restrs. and SS energy: 3.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -1923.321525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.321525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.625764 (E_RNA) where: Base-Base interactions energy: -1379.832 where: short stacking energy: -559.390 Base-Backbone interact. energy: 0.164 local terms energy: -548.958266 where: bonds (distance) C4'-P energy: -101.988 bonds (distance) P-C4' energy: -94.028 flat angles C4'-P-C4' energy: -105.130 flat angles P-C4'-P energy: -77.293 tors. eta vs tors. theta energy: -170.519 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1885.189364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.189364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.206437 (E_RNA) where: Base-Base interactions energy: -1384.733 where: short stacking energy: -558.010 Base-Backbone interact. energy: -1.014 local terms energy: -509.460224 where: bonds (distance) C4'-P energy: -70.234 bonds (distance) P-C4' energy: -78.935 flat angles C4'-P-C4' energy: -108.205 flat angles P-C4'-P energy: -69.851 tors. eta vs tors. theta energy: -182.235 Dist. restrs. and SS energy: 10.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -1832.430752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.430752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.016654 (E_RNA) where: Base-Base interactions energy: -1311.886 where: short stacking energy: -548.077 Base-Backbone interact. energy: -0.735 local terms energy: -526.396517 where: bonds (distance) C4'-P energy: -74.317 bonds (distance) P-C4' energy: -81.133 flat angles C4'-P-C4' energy: -114.507 flat angles P-C4'-P energy: -79.887 tors. eta vs tors. theta energy: -176.553 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -1775.640738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.640738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.114142 (E_RNA) where: Base-Base interactions energy: -1286.384 where: short stacking energy: -520.632 Base-Backbone interact. energy: -1.474 local terms energy: -496.256366 where: bonds (distance) C4'-P energy: -79.733 bonds (distance) P-C4' energy: -83.536 flat angles C4'-P-C4' energy: -105.360 flat angles P-C4'-P energy: -68.391 tors. eta vs tors. theta energy: -159.236 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: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -1738.262182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.262182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1746.474109 (E_RNA) where: Base-Base interactions energy: -1239.387 where: short stacking energy: -485.852 Base-Backbone interact. energy: -0.707 local terms energy: -506.380154 where: bonds (distance) C4'-P energy: -89.080 bonds (distance) P-C4' energy: -94.904 flat angles C4'-P-C4' energy: -102.334 flat angles P-C4'-P energy: -72.373 tors. eta vs tors. theta energy: -147.690 Dist. restrs. and SS energy: 8.212 (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: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -1503.577730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.577730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1520.413109 (E_RNA) where: Base-Base interactions energy: -1051.673 where: short stacking energy: -401.944 Base-Backbone interact. energy: 1.384 local terms energy: -470.123491 where: bonds (distance) C4'-P energy: -87.092 bonds (distance) P-C4' energy: -93.947 flat angles C4'-P-C4' energy: -97.087 flat angles P-C4'-P energy: -60.886 tors. eta vs tors. theta energy: -131.112 Dist. restrs. and SS energy: 16.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -2127.801541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.801541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.164323 (E_RNA) where: Base-Base interactions energy: -1523.330 where: short stacking energy: -613.171 Base-Backbone interact. energy: -0.018 local terms energy: -612.816746 where: bonds (distance) C4'-P energy: -106.173 bonds (distance) P-C4' energy: -105.757 flat angles C4'-P-C4' energy: -127.217 flat angles P-C4'-P energy: -76.824 tors. eta vs tors. theta energy: -196.846 Dist. restrs. and SS energy: 8.363 (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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -2060.046746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.046746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.197157 (E_RNA) where: Base-Base interactions energy: -1460.944 where: short stacking energy: -610.062 Base-Backbone interact. energy: 0.934 local terms energy: -605.186769 where: bonds (distance) C4'-P energy: -105.390 bonds (distance) P-C4' energy: -105.431 flat angles C4'-P-C4' energy: -133.278 flat angles P-C4'-P energy: -74.829 tors. eta vs tors. theta energy: -186.259 Dist. restrs. and SS energy: 5.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -2006.383831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.383831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2011.183950 (E_RNA) where: Base-Base interactions energy: -1405.286 where: short stacking energy: -580.773 Base-Backbone interact. energy: -0.430 local terms energy: -605.468196 where: bonds (distance) C4'-P energy: -101.884 bonds (distance) P-C4' energy: -100.820 flat angles C4'-P-C4' energy: -121.176 flat angles P-C4'-P energy: -95.389 tors. eta vs tors. theta energy: -186.199 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: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1998.013047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.013047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.323646 (E_RNA) where: Base-Base interactions energy: -1406.542 where: short stacking energy: -576.201 Base-Backbone interact. energy: 1.054 local terms energy: -596.835636 where: bonds (distance) C4'-P energy: -98.480 bonds (distance) P-C4' energy: -116.552 flat angles C4'-P-C4' energy: -115.611 flat angles P-C4'-P energy: -73.927 tors. eta vs tors. theta energy: -192.266 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -1905.662002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.662002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.525190 (E_RNA) where: Base-Base interactions energy: -1359.146 where: short stacking energy: -567.510 Base-Backbone interact. energy: -0.927 local terms energy: -552.452310 where: bonds (distance) C4'-P energy: -82.506 bonds (distance) P-C4' energy: -98.644 flat angles C4'-P-C4' energy: -116.370 flat angles P-C4'-P energy: -78.452 tors. eta vs tors. theta energy: -176.480 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -1870.310309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.310309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.172532 (E_RNA) where: Base-Base interactions energy: -1335.931 where: short stacking energy: -540.485 Base-Backbone interact. energy: 0.902 local terms energy: -541.143768 where: bonds (distance) C4'-P energy: -88.252 bonds (distance) P-C4' energy: -97.781 flat angles C4'-P-C4' energy: -111.295 flat angles P-C4'-P energy: -71.918 tors. eta vs tors. theta energy: -171.898 Dist. restrs. and SS energy: 5.862 (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: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -1830.266754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.266754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.985439 (E_RNA) where: Base-Base interactions energy: -1306.671 where: short stacking energy: -532.540 Base-Backbone interact. energy: -0.680 local terms energy: -528.634627 where: bonds (distance) C4'-P energy: -80.233 bonds (distance) P-C4' energy: -99.776 flat angles C4'-P-C4' energy: -118.653 flat angles P-C4'-P energy: -74.234 tors. eta vs tors. theta energy: -155.739 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -1740.426246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1740.426246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.630129 (E_RNA) where: Base-Base interactions energy: -1230.902 where: short stacking energy: -496.142 Base-Backbone interact. energy: -0.641 local terms energy: -521.086548 where: bonds (distance) C4'-P energy: -87.146 bonds (distance) P-C4' energy: -97.531 flat angles C4'-P-C4' energy: -112.208 flat angles P-C4'-P energy: -69.559 tors. eta vs tors. theta energy: -154.642 Dist. restrs. and SS energy: 12.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -1665.930056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.930056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.586072 (E_RNA) where: Base-Base interactions energy: -1211.480 where: short stacking energy: -496.763 Base-Backbone interact. energy: 1.584 local terms energy: -467.690405 where: bonds (distance) C4'-P energy: -82.464 bonds (distance) P-C4' energy: -85.750 flat angles C4'-P-C4' energy: -101.336 flat angles P-C4'-P energy: -42.067 tors. eta vs tors. theta energy: -156.074 Dist. restrs. and SS energy: 11.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -1531.679718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1531.679718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.650888 (E_RNA) where: Base-Base interactions energy: -1112.296 where: short stacking energy: -454.174 Base-Backbone interact. energy: -0.629 local terms energy: -441.725753 where: bonds (distance) C4'-P energy: -75.531 bonds (distance) P-C4' energy: -80.531 flat angles C4'-P-C4' energy: -91.233 flat angles P-C4'-P energy: -62.449 tors. eta vs tors. theta energy: -131.983 Dist. restrs. and SS energy: 22.971 (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: 4 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -2125.308440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.308440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.230891 (E_RNA) where: Base-Base interactions energy: -1493.327 where: short stacking energy: -611.377 Base-Backbone interact. energy: -0.408 local terms energy: -636.495045 where: bonds (distance) C4'-P energy: -101.486 bonds (distance) P-C4' energy: -113.730 flat angles C4'-P-C4' energy: -130.516 flat angles P-C4'-P energy: -94.901 tors. eta vs tors. theta energy: -195.862 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -2067.395978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.395978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.827082 (E_RNA) where: Base-Base interactions energy: -1465.313 where: short stacking energy: -591.392 Base-Backbone interact. energy: 0.742 local terms energy: -606.255386 where: bonds (distance) C4'-P energy: -104.637 bonds (distance) P-C4' energy: -99.503 flat angles C4'-P-C4' energy: -123.716 flat angles P-C4'-P energy: -90.117 tors. eta vs tors. theta energy: -188.283 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -2024.207632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.207632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.574027 (E_RNA) where: Base-Base interactions energy: -1431.267 where: short stacking energy: -599.909 Base-Backbone interact. energy: -3.025 local terms energy: -595.282226 where: bonds (distance) C4'-P energy: -99.191 bonds (distance) P-C4' energy: -98.277 flat angles C4'-P-C4' energy: -117.585 flat angles P-C4'-P energy: -92.102 tors. eta vs tors. theta energy: -188.128 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: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1984.322575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.322575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.244019 (E_RNA) where: Base-Base interactions energy: -1420.422 where: short stacking energy: -591.527 Base-Backbone interact. energy: -0.232 local terms energy: -566.590852 where: bonds (distance) C4'-P energy: -95.347 bonds (distance) P-C4' energy: -89.035 flat angles C4'-P-C4' energy: -119.425 flat angles P-C4'-P energy: -78.044 tors. eta vs tors. theta energy: -184.740 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: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1916.310194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.310194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.245083 (E_RNA) where: Base-Base interactions energy: -1360.903 where: short stacking energy: -563.028 Base-Backbone interact. energy: -0.125 local terms energy: -562.216498 where: bonds (distance) C4'-P energy: -94.547 bonds (distance) P-C4' energy: -104.305 flat angles C4'-P-C4' energy: -120.148 flat angles P-C4'-P energy: -69.566 tors. eta vs tors. theta energy: -173.650 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -1864.623408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.623408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.330733 (E_RNA) where: Base-Base interactions energy: -1348.775 where: short stacking energy: -545.036 Base-Backbone interact. energy: -0.916 local terms energy: -522.639055 where: bonds (distance) C4'-P energy: -87.755 bonds (distance) P-C4' energy: -68.905 flat angles C4'-P-C4' energy: -121.102 flat angles P-C4'-P energy: -73.270 tors. eta vs tors. theta energy: -171.607 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1831.884054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.884054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.421582 (E_RNA) where: Base-Base interactions energy: -1303.707 where: short stacking energy: -518.142 Base-Backbone interact. energy: -0.120 local terms energy: -533.594284 where: bonds (distance) C4'-P energy: -88.029 bonds (distance) P-C4' energy: -89.305 flat angles C4'-P-C4' energy: -115.344 flat angles P-C4'-P energy: -75.304 tors. eta vs tors. theta energy: -165.612 Dist. restrs. and SS energy: 5.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -1753.084253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1753.084253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.503222 (E_RNA) where: Base-Base interactions energy: -1289.696 where: short stacking energy: -531.212 Base-Backbone interact. energy: 2.444 local terms energy: -473.251397 where: bonds (distance) C4'-P energy: -68.500 bonds (distance) P-C4' energy: -82.246 flat angles C4'-P-C4' energy: -97.270 flat angles P-C4'-P energy: -62.037 tors. eta vs tors. theta energy: -163.198 Dist. restrs. and SS energy: 7.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -1638.871510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.871510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.189527 (E_RNA) where: Base-Base interactions energy: -1181.157 where: short stacking energy: -472.115 Base-Backbone interact. energy: 3.021 local terms energy: -468.053317 where: bonds (distance) C4'-P energy: -72.217 bonds (distance) P-C4' energy: -74.226 flat angles C4'-P-C4' energy: -105.718 flat angles P-C4'-P energy: -56.859 tors. eta vs tors. theta energy: -159.033 Dist. restrs. and SS energy: 7.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -1546.903426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1546.903426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1558.579223 (E_RNA) where: Base-Base interactions energy: -1100.538 where: short stacking energy: -439.479 Base-Backbone interact. energy: -3.261 local terms energy: -454.780396 where: bonds (distance) C4'-P energy: -90.315 bonds (distance) P-C4' energy: -87.525 flat angles C4'-P-C4' energy: -92.108 flat angles P-C4'-P energy: -49.795 tors. eta vs tors. theta energy: -135.038 Dist. restrs. and SS energy: 11.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -2107.450854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.450854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.858945 (E_RNA) where: Base-Base interactions energy: -1491.484 where: short stacking energy: -613.195 Base-Backbone interact. energy: -0.215 local terms energy: -623.159403 where: bonds (distance) C4'-P energy: -111.221 bonds (distance) P-C4' energy: -106.558 flat angles C4'-P-C4' energy: -131.661 flat angles P-C4'-P energy: -82.636 tors. eta vs tors. theta energy: -191.083 Dist. restrs. and SS energy: 7.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -2079.740154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.740154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.011218 (E_RNA) where: Base-Base interactions energy: -1484.015 where: short stacking energy: -626.101 Base-Backbone interact. energy: -2.579 local terms energy: -599.417250 where: bonds (distance) C4'-P energy: -107.532 bonds (distance) P-C4' energy: -105.576 flat angles C4'-P-C4' energy: -120.493 flat angles P-C4'-P energy: -76.477 tors. eta vs tors. theta energy: -189.339 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -2012.107704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.107704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2016.327805 (E_RNA) where: Base-Base interactions energy: -1420.138 where: short stacking energy: -601.634 Base-Backbone interact. energy: -0.091 local terms energy: -596.098697 where: bonds (distance) C4'-P energy: -89.456 bonds (distance) P-C4' energy: -104.172 flat angles C4'-P-C4' energy: -128.512 flat angles P-C4'-P energy: -87.062 tors. eta vs tors. theta energy: -186.897 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1991.882258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.882258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.600177 (E_RNA) where: Base-Base interactions energy: -1417.327 where: short stacking energy: -581.475 Base-Backbone interact. energy: -0.496 local terms energy: -578.777912 where: bonds (distance) C4'-P energy: -92.884 bonds (distance) P-C4' energy: -107.766 flat angles C4'-P-C4' energy: -119.775 flat angles P-C4'-P energy: -77.607 tors. eta vs tors. theta energy: -180.745 Dist. restrs. and SS energy: 4.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1891.118689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.118689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.389113 (E_RNA) where: Base-Base interactions energy: -1344.985 where: short stacking energy: -541.872 Base-Backbone interact. energy: -0.970 local terms energy: -549.433894 where: bonds (distance) C4'-P energy: -88.111 bonds (distance) P-C4' energy: -97.910 flat angles C4'-P-C4' energy: -108.744 flat angles P-C4'-P energy: -81.395 tors. eta vs tors. theta energy: -173.273 Dist. restrs. and SS energy: 4.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -1881.803741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.803741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.737974 (E_RNA) where: Base-Base interactions energy: -1361.577 where: short stacking energy: -549.836 Base-Backbone interact. energy: -0.751 local terms energy: -524.409975 where: bonds (distance) C4'-P energy: -83.716 bonds (distance) P-C4' energy: -81.152 flat angles C4'-P-C4' energy: -102.962 flat angles P-C4'-P energy: -83.410 tors. eta vs tors. theta energy: -173.170 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -1825.808578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1825.808578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.092955 (E_RNA) where: Base-Base interactions energy: -1291.746 where: short stacking energy: -520.100 Base-Backbone interact. energy: 0.314 local terms energy: -541.661527 where: bonds (distance) C4'-P energy: -95.260 bonds (distance) P-C4' energy: -93.987 flat angles C4'-P-C4' energy: -115.358 flat angles P-C4'-P energy: -68.909 tors. eta vs tors. theta energy: -168.147 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -1756.819011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.819011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.288669 (E_RNA) where: Base-Base interactions energy: -1278.958 where: short stacking energy: -527.808 Base-Backbone interact. energy: -0.321 local terms energy: -488.009594 where: bonds (distance) C4'-P energy: -78.545 bonds (distance) P-C4' energy: -86.318 flat angles C4'-P-C4' energy: -103.539 flat angles P-C4'-P energy: -63.647 tors. eta vs tors. theta energy: -155.960 Dist. restrs. and SS energy: 10.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -1574.585962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1574.585962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.574107 (E_RNA) where: Base-Base interactions energy: -1109.288 where: short stacking energy: -424.780 Base-Backbone interact. energy: 0.733 local terms energy: -478.018777 where: bonds (distance) C4'-P energy: -89.083 bonds (distance) P-C4' energy: -93.307 flat angles C4'-P-C4' energy: -101.116 flat angles P-C4'-P energy: -65.033 tors. eta vs tors. theta energy: -129.480 Dist. restrs. and SS energy: 11.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -1626.821673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.821673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.523335 (E_RNA) where: Base-Base interactions energy: -1193.932 where: short stacking energy: -460.791 Base-Backbone interact. energy: -0.643 local terms energy: -442.948159 where: bonds (distance) C4'-P energy: -82.319 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -85.401 flat angles P-C4'-P energy: -62.210 tors. eta vs tors. theta energy: -148.922 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -2102.697392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.697392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.321546 (E_RNA) where: Base-Base interactions energy: -1502.628 where: short stacking energy: -601.279 Base-Backbone interact. energy: -1.273 local terms energy: -604.420148 where: bonds (distance) C4'-P energy: -102.312 bonds (distance) P-C4' energy: -94.693 flat angles C4'-P-C4' energy: -130.300 flat angles P-C4'-P energy: -88.294 tors. eta vs tors. theta energy: -188.822 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -2072.670982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.670982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.681233 (E_RNA) where: Base-Base interactions energy: -1473.113 where: short stacking energy: -613.988 Base-Backbone interact. energy: -0.766 local terms energy: -602.802206 where: bonds (distance) C4'-P energy: -115.138 bonds (distance) P-C4' energy: -92.733 flat angles C4'-P-C4' energy: -120.981 flat angles P-C4'-P energy: -79.463 tors. eta vs tors. theta energy: -194.487 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: 3, replica: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -2020.655124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.655124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.785857 (E_RNA) where: Base-Base interactions energy: -1429.631 where: short stacking energy: -585.113 Base-Backbone interact. energy: -1.268 local terms energy: -594.887069 where: bonds (distance) C4'-P energy: -102.819 bonds (distance) P-C4' energy: -85.793 flat angles C4'-P-C4' energy: -123.460 flat angles P-C4'-P energy: -95.090 tors. eta vs tors. theta energy: -187.725 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: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -2011.757253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2011.757253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.900306 (E_RNA) where: Base-Base interactions energy: -1432.621 where: short stacking energy: -581.874 Base-Backbone interact. energy: 0.109 local terms energy: -583.388356 where: bonds (distance) C4'-P energy: -91.139 bonds (distance) P-C4' energy: -101.384 flat angles C4'-P-C4' energy: -116.062 flat angles P-C4'-P energy: -85.680 tors. eta vs tors. theta energy: -189.123 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: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1915.154029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.154029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.538652 (E_RNA) where: Base-Base interactions energy: -1361.693 where: short stacking energy: -565.573 Base-Backbone interact. energy: -0.630 local terms energy: -560.215615 where: bonds (distance) C4'-P energy: -86.098 bonds (distance) P-C4' energy: -96.882 flat angles C4'-P-C4' energy: -117.380 flat angles P-C4'-P energy: -83.713 tors. eta vs tors. theta energy: -176.142 Dist. restrs. and SS energy: 7.385 (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: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -1876.985421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.985421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.629520 (E_RNA) where: Base-Base interactions energy: -1332.764 where: short stacking energy: -540.758 Base-Backbone interact. energy: -0.209 local terms energy: -549.655733 where: bonds (distance) C4'-P energy: -79.990 bonds (distance) P-C4' energy: -92.829 flat angles C4'-P-C4' energy: -109.478 flat angles P-C4'-P energy: -85.628 tors. eta vs tors. theta energy: -181.730 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -1810.257635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.257635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.048076 (E_RNA) where: Base-Base interactions energy: -1308.358 where: short stacking energy: -530.847 Base-Backbone interact. energy: 0.250 local terms energy: -508.940076 where: bonds (distance) C4'-P energy: -72.635 bonds (distance) P-C4' energy: -76.693 flat angles C4'-P-C4' energy: -118.668 flat angles P-C4'-P energy: -72.662 tors. eta vs tors. theta energy: -168.283 Dist. restrs. and SS energy: 6.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -1770.247609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.247609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.711808 (E_RNA) where: Base-Base interactions energy: -1259.513 where: short stacking energy: -512.469 Base-Backbone interact. energy: -0.310 local terms energy: -515.889471 where: bonds (distance) C4'-P energy: -92.637 bonds (distance) P-C4' energy: -94.669 flat angles C4'-P-C4' energy: -101.204 flat angles P-C4'-P energy: -65.707 tors. eta vs tors. theta energy: -161.673 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -1587.800566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.800566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.106622 (E_RNA) where: Base-Base interactions energy: -1127.355 where: short stacking energy: -438.172 Base-Backbone interact. energy: 2.940 local terms energy: -476.691744 where: bonds (distance) C4'-P energy: -82.426 bonds (distance) P-C4' energy: -89.365 flat angles C4'-P-C4' energy: -113.141 flat angles P-C4'-P energy: -56.698 tors. eta vs tors. theta energy: -135.062 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -1646.860610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.860610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1652.547309 (E_RNA) where: Base-Base interactions energy: -1190.529 where: short stacking energy: -474.356 Base-Backbone interact. energy: 0.567 local terms energy: -462.585759 where: bonds (distance) C4'-P energy: -76.973 bonds (distance) P-C4' energy: -84.445 flat angles C4'-P-C4' energy: -84.454 flat angles P-C4'-P energy: -75.164 tors. eta vs tors. theta energy: -141.551 Dist. restrs. and SS energy: 5.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -2102.774030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.774030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.079588 (E_RNA) where: Base-Base interactions energy: -1501.971 where: short stacking energy: -622.568 Base-Backbone interact. energy: 0.196 local terms energy: -606.305538 where: bonds (distance) C4'-P energy: -102.653 bonds (distance) P-C4' energy: -101.640 flat angles C4'-P-C4' energy: -127.007 flat angles P-C4'-P energy: -81.164 tors. eta vs tors. theta energy: -193.842 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -2072.009469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.009469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.483417 (E_RNA) where: Base-Base interactions energy: -1479.246 where: short stacking energy: -602.350 Base-Backbone interact. energy: -1.879 local terms energy: -598.358072 where: bonds (distance) C4'-P energy: -91.281 bonds (distance) P-C4' energy: -110.349 flat angles C4'-P-C4' energy: -126.662 flat angles P-C4'-P energy: -81.143 tors. eta vs tors. theta energy: -188.924 Dist. restrs. and SS energy: 7.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -2008.251086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.251086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.761831 (E_RNA) where: Base-Base interactions energy: -1412.557 where: short stacking energy: -595.868 Base-Backbone interact. energy: -0.417 local terms energy: -599.787959 where: bonds (distance) C4'-P energy: -103.335 bonds (distance) P-C4' energy: -103.244 flat angles C4'-P-C4' energy: -121.387 flat angles P-C4'-P energy: -79.887 tors. eta vs tors. theta energy: -191.935 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: 4, replica: 2 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -1945.516190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.516190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.459434 (E_RNA) where: Base-Base interactions energy: -1397.745 where: short stacking energy: -581.015 Base-Backbone interact. energy: -1.941 local terms energy: -551.773283 where: bonds (distance) C4'-P energy: -87.767 bonds (distance) P-C4' energy: -93.488 flat angles C4'-P-C4' energy: -114.577 flat angles P-C4'-P energy: -79.114 tors. eta vs tors. theta energy: -176.827 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1900.953120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.953120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.043227 (E_RNA) where: Base-Base interactions energy: -1360.074 where: short stacking energy: -559.648 Base-Backbone interact. energy: 0.992 local terms energy: -547.961393 where: bonds (distance) C4'-P energy: -88.535 bonds (distance) P-C4' energy: -98.686 flat angles C4'-P-C4' energy: -112.966 flat angles P-C4'-P energy: -70.013 tors. eta vs tors. theta energy: -177.761 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1881.219812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.219812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.652610 (E_RNA) where: Base-Base interactions energy: -1331.846 where: short stacking energy: -560.219 Base-Backbone interact. energy: -1.291 local terms energy: -555.515410 where: bonds (distance) C4'-P energy: -80.578 bonds (distance) P-C4' energy: -113.766 flat angles C4'-P-C4' energy: -106.870 flat angles P-C4'-P energy: -74.458 tors. eta vs tors. theta energy: -179.844 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1765.174666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.174666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.831424 (E_RNA) where: Base-Base interactions energy: -1236.509 where: short stacking energy: -500.466 Base-Backbone interact. energy: -1.112 local terms energy: -539.209931 where: bonds (distance) C4'-P energy: -92.358 bonds (distance) P-C4' energy: -92.903 flat angles C4'-P-C4' energy: -114.580 flat angles P-C4'-P energy: -77.470 tors. eta vs tors. theta energy: -161.899 Dist. restrs. and SS energy: 11.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -1811.660598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.660598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.276873 (E_RNA) where: Base-Base interactions energy: -1292.634 where: short stacking energy: -520.047 Base-Backbone interact. energy: -0.226 local terms energy: -527.417179 where: bonds (distance) C4'-P energy: -83.220 bonds (distance) P-C4' energy: -89.401 flat angles C4'-P-C4' energy: -117.534 flat angles P-C4'-P energy: -68.630 tors. eta vs tors. theta energy: -168.631 Dist. restrs. and SS energy: 8.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -1707.840418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.840418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.302387 (E_RNA) where: Base-Base interactions energy: -1217.172 where: short stacking energy: -482.246 Base-Backbone interact. energy: 1.585 local terms energy: -500.715286 where: bonds (distance) C4'-P energy: -82.988 bonds (distance) P-C4' energy: -83.286 flat angles C4'-P-C4' energy: -107.075 flat angles P-C4'-P energy: -71.883 tors. eta vs tors. theta energy: -155.484 Dist. restrs. and SS energy: 8.462 (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: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -1533.309227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.309227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.871163 (E_RNA) where: Base-Base interactions energy: -1114.399 where: short stacking energy: -413.449 Base-Backbone interact. energy: -0.587 local terms energy: -437.885467 where: bonds (distance) C4'-P energy: -61.865 bonds (distance) P-C4' energy: -86.151 flat angles C4'-P-C4' energy: -111.287 flat angles P-C4'-P energy: -54.335 tors. eta vs tors. theta energy: -124.247 Dist. restrs. and SS energy: 19.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -2098.794812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.794812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.327339 (E_RNA) where: Base-Base interactions energy: -1477.461 where: short stacking energy: -633.949 Base-Backbone interact. energy: -0.048 local terms energy: -625.818208 where: bonds (distance) C4'-P energy: -98.590 bonds (distance) P-C4' energy: -101.694 flat angles C4'-P-C4' energy: -128.525 flat angles P-C4'-P energy: -94.595 tors. eta vs tors. theta energy: -202.415 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -2080.802354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.802354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2085.515256 (E_RNA) where: Base-Base interactions energy: -1495.707 where: short stacking energy: -618.306 Base-Backbone interact. energy: 0.509 local terms energy: -590.317050 where: bonds (distance) C4'-P energy: -88.194 bonds (distance) P-C4' energy: -107.074 flat angles C4'-P-C4' energy: -113.956 flat angles P-C4'-P energy: -92.456 tors. eta vs tors. theta energy: -188.636 Dist. restrs. and SS energy: 4.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -2031.180586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.180586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.187724 (E_RNA) where: Base-Base interactions energy: -1428.083 where: short stacking energy: -606.410 Base-Backbone interact. energy: -0.376 local terms energy: -608.728706 where: bonds (distance) C4'-P energy: -108.457 bonds (distance) P-C4' energy: -91.000 flat angles C4'-P-C4' energy: -124.696 flat angles P-C4'-P energy: -89.658 tors. eta vs tors. theta energy: -194.917 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: 4, replica: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1961.080775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.080775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.453138 (E_RNA) where: Base-Base interactions energy: -1393.291 where: short stacking energy: -587.643 Base-Backbone interact. energy: 0.827 local terms energy: -573.988652 where: bonds (distance) C4'-P energy: -86.735 bonds (distance) P-C4' energy: -101.807 flat angles C4'-P-C4' energy: -116.664 flat angles P-C4'-P energy: -88.396 tors. eta vs tors. theta energy: -180.386 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1927.271806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.271806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.728133 (E_RNA) where: Base-Base interactions energy: -1389.145 where: short stacking energy: -552.833 Base-Backbone interact. energy: -1.398 local terms energy: -542.185734 where: bonds (distance) C4'-P energy: -85.220 bonds (distance) P-C4' energy: -93.303 flat angles C4'-P-C4' energy: -113.018 flat angles P-C4'-P energy: -78.805 tors. eta vs tors. theta energy: -171.839 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1807.299775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.299775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.024560 (E_RNA) where: Base-Base interactions energy: -1272.808 where: short stacking energy: -507.471 Base-Backbone interact. energy: -1.848 local terms energy: -542.368121 where: bonds (distance) C4'-P energy: -87.722 bonds (distance) P-C4' energy: -93.472 flat angles C4'-P-C4' energy: -114.852 flat angles P-C4'-P energy: -81.654 tors. eta vs tors. theta energy: -164.668 Dist. restrs. and SS energy: 9.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -1839.113732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.113732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.192158 (E_RNA) where: Base-Base interactions energy: -1333.033 where: short stacking energy: -548.637 Base-Backbone interact. energy: -0.486 local terms energy: -510.673260 where: bonds (distance) C4'-P energy: -87.000 bonds (distance) P-C4' energy: -73.397 flat angles C4'-P-C4' energy: -108.267 flat angles P-C4'-P energy: -75.069 tors. eta vs tors. theta energy: -166.941 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -1800.289028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.289028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.453729 (E_RNA) where: Base-Base interactions energy: -1274.902 where: short stacking energy: -520.008 Base-Backbone interact. energy: 1.329 local terms energy: -532.881280 where: bonds (distance) C4'-P energy: -91.582 bonds (distance) P-C4' energy: -81.069 flat angles C4'-P-C4' energy: -109.507 flat angles P-C4'-P energy: -79.669 tors. eta vs tors. theta energy: -171.054 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: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -1708.557885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.557885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.304305 (E_RNA) where: Base-Base interactions energy: -1255.044 where: short stacking energy: -493.509 Base-Backbone interact. energy: -0.543 local terms energy: -458.717448 where: bonds (distance) C4'-P energy: -60.172 bonds (distance) P-C4' energy: -97.180 flat angles C4'-P-C4' energy: -103.603 flat angles P-C4'-P energy: -41.532 tors. eta vs tors. theta energy: -156.231 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: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -1537.558244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1537.558244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1553.303601 (E_RNA) where: Base-Base interactions energy: -1121.535 where: short stacking energy: -445.857 Base-Backbone interact. energy: -1.498 local terms energy: -430.269828 where: bonds (distance) C4'-P energy: -73.212 bonds (distance) P-C4' energy: -71.763 flat angles C4'-P-C4' energy: -86.941 flat angles P-C4'-P energy: -66.016 tors. eta vs tors. theta energy: -132.338 Dist. restrs. and SS energy: 15.745 (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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -2099.253113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.253113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.247254 (E_RNA) where: Base-Base interactions energy: -1488.114 where: short stacking energy: -620.562 Base-Backbone interact. energy: 1.291 local terms energy: -616.424904 where: bonds (distance) C4'-P energy: -106.230 bonds (distance) P-C4' energy: -106.897 flat angles C4'-P-C4' energy: -132.060 flat angles P-C4'-P energy: -78.838 tors. eta vs tors. theta energy: -192.401 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -2068.445016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.445016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.323084 (E_RNA) where: Base-Base interactions energy: -1476.995 where: short stacking energy: -609.829 Base-Backbone interact. energy: -1.455 local terms energy: -595.873256 where: bonds (distance) C4'-P energy: -105.577 bonds (distance) P-C4' energy: -94.379 flat angles C4'-P-C4' energy: -127.147 flat angles P-C4'-P energy: -82.296 tors. eta vs tors. theta energy: -186.474 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -2041.240468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.240468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.242868 (E_RNA) where: Base-Base interactions energy: -1420.160 where: short stacking energy: -612.869 Base-Backbone interact. energy: -0.337 local terms energy: -624.745649 where: bonds (distance) C4'-P energy: -107.006 bonds (distance) P-C4' energy: -101.862 flat angles C4'-P-C4' energy: -136.000 flat angles P-C4'-P energy: -92.208 tors. eta vs tors. theta energy: -187.669 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: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1935.951170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.951170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.575963 (E_RNA) where: Base-Base interactions energy: -1368.378 where: short stacking energy: -575.114 Base-Backbone interact. energy: -1.427 local terms energy: -574.770303 where: bonds (distance) C4'-P energy: -94.559 bonds (distance) P-C4' energy: -93.852 flat angles C4'-P-C4' energy: -120.727 flat angles P-C4'-P energy: -84.976 tors. eta vs tors. theta energy: -180.656 Dist. restrs. and SS energy: 8.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1946.112956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.112956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.248744 (E_RNA) where: Base-Base interactions energy: -1394.764 where: short stacking energy: -572.135 Base-Backbone interact. energy: -0.667 local terms energy: -556.817697 where: bonds (distance) C4'-P energy: -89.528 bonds (distance) P-C4' energy: -89.590 flat angles C4'-P-C4' energy: -114.189 flat angles P-C4'-P energy: -83.738 tors. eta vs tors. theta energy: -179.773 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: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -1819.368637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.368637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.686415 (E_RNA) where: Base-Base interactions energy: -1301.362 where: short stacking energy: -515.763 Base-Backbone interact. energy: 0.852 local terms energy: -530.177096 where: bonds (distance) C4'-P energy: -92.354 bonds (distance) P-C4' energy: -100.009 flat angles C4'-P-C4' energy: -104.916 flat angles P-C4'-P energy: -70.444 tors. eta vs tors. theta energy: -162.454 Dist. restrs. and SS energy: 11.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -1838.865080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.865080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1843.882129 (E_RNA) where: Base-Base interactions energy: -1333.820 where: short stacking energy: -548.461 Base-Backbone interact. energy: -0.486 local terms energy: -509.576222 where: bonds (distance) C4'-P energy: -84.222 bonds (distance) P-C4' energy: -72.786 flat angles C4'-P-C4' energy: -107.403 flat angles P-C4'-P energy: -77.707 tors. eta vs tors. theta energy: -167.457 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -1778.446480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.446480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.134496 (E_RNA) where: Base-Base interactions energy: -1289.296 where: short stacking energy: -504.047 Base-Backbone interact. energy: -0.788 local terms energy: -495.049879 where: bonds (distance) C4'-P energy: -78.223 bonds (distance) P-C4' energy: -84.182 flat angles C4'-P-C4' energy: -99.318 flat angles P-C4'-P energy: -69.357 tors. eta vs tors. theta energy: -163.970 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -1707.099233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.099233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.042307 (E_RNA) where: Base-Base interactions energy: -1218.913 where: short stacking energy: -510.822 Base-Backbone interact. energy: -1.610 local terms energy: -493.518681 where: bonds (distance) C4'-P energy: -79.484 bonds (distance) P-C4' energy: -90.837 flat angles C4'-P-C4' energy: -99.012 flat angles P-C4'-P energy: -67.942 tors. eta vs tors. theta energy: -156.243 Dist. restrs. and SS energy: 6.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -1503.255021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1503.255021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1525.391067 (E_RNA) where: Base-Base interactions energy: -1069.218 where: short stacking energy: -427.292 Base-Backbone interact. energy: -2.454 local terms energy: -453.718672 where: bonds (distance) C4'-P energy: -82.075 bonds (distance) P-C4' energy: -86.693 flat angles C4'-P-C4' energy: -101.358 flat angles P-C4'-P energy: -54.967 tors. eta vs tors. theta energy: -128.626 Dist. restrs. and SS energy: 22.136 (S_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: 263 Temperature: 0.900000 Total energy: -2097.140989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.140989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.635899 (E_RNA) where: Base-Base interactions energy: -1476.758 where: short stacking energy: -617.880 Base-Backbone interact. energy: -1.431 local terms energy: -622.447033 where: bonds (distance) C4'-P energy: -102.255 bonds (distance) P-C4' energy: -107.692 flat angles C4'-P-C4' energy: -126.284 flat angles P-C4'-P energy: -91.274 tors. eta vs tors. theta energy: -194.942 Dist. restrs. and SS energy: 3.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -2055.831354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.831354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.533989 (E_RNA) where: Base-Base interactions energy: -1478.585 where: short stacking energy: -615.857 Base-Backbone interact. energy: 0.060 local terms energy: -582.009100 where: bonds (distance) C4'-P energy: -101.300 bonds (distance) P-C4' energy: -100.328 flat angles C4'-P-C4' energy: -115.861 flat angles P-C4'-P energy: -75.962 tors. eta vs tors. theta energy: -188.557 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -2038.716052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.716052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.979293 (E_RNA) where: Base-Base interactions energy: -1469.317 where: short stacking energy: -603.615 Base-Backbone interact. energy: 1.724 local terms energy: -575.385624 where: bonds (distance) C4'-P energy: -84.632 bonds (distance) P-C4' energy: -109.118 flat angles C4'-P-C4' energy: -112.500 flat angles P-C4'-P energy: -77.777 tors. eta vs tors. theta energy: -191.358 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1926.897559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.897559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.816435 (E_RNA) where: Base-Base interactions energy: -1366.670 where: short stacking energy: -559.639 Base-Backbone interact. energy: -0.484 local terms energy: -564.663026 where: bonds (distance) C4'-P energy: -92.990 bonds (distance) P-C4' energy: -101.118 flat angles C4'-P-C4' energy: -117.970 flat angles P-C4'-P energy: -74.507 tors. eta vs tors. theta energy: -178.078 Dist. restrs. and SS energy: 4.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1941.900548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.900548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1947.146626 (E_RNA) where: Base-Base interactions energy: -1383.200 where: short stacking energy: -570.543 Base-Backbone interact. energy: -0.816 local terms energy: -563.130965 where: bonds (distance) C4'-P energy: -88.786 bonds (distance) P-C4' energy: -92.666 flat angles C4'-P-C4' energy: -120.420 flat angles P-C4'-P energy: -75.107 tors. eta vs tors. theta energy: -186.152 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -1895.731002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.731002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.231283 (E_RNA) where: Base-Base interactions energy: -1357.260 where: short stacking energy: -564.436 Base-Backbone interact. energy: -1.585 local terms energy: -541.387106 where: bonds (distance) C4'-P energy: -96.511 bonds (distance) P-C4' energy: -88.581 flat angles C4'-P-C4' energy: -107.722 flat angles P-C4'-P energy: -77.667 tors. eta vs tors. theta energy: -170.906 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1782.367965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.367965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.342367 (E_RNA) where: Base-Base interactions energy: -1285.169 where: short stacking energy: -526.009 Base-Backbone interact. energy: -1.384 local terms energy: -504.789390 where: bonds (distance) C4'-P energy: -92.976 bonds (distance) P-C4' energy: -71.519 flat angles C4'-P-C4' energy: -115.331 flat angles P-C4'-P energy: -64.769 tors. eta vs tors. theta energy: -160.194 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -1794.834465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.834465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.674268 (E_RNA) where: Base-Base interactions energy: -1276.001 where: short stacking energy: -524.321 Base-Backbone interact. energy: -0.745 local terms energy: -523.928756 where: bonds (distance) C4'-P energy: -79.655 bonds (distance) P-C4' energy: -78.829 flat angles C4'-P-C4' energy: -116.436 flat angles P-C4'-P energy: -77.989 tors. eta vs tors. theta energy: -171.020 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -1684.961231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.961231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.778387 (E_RNA) where: Base-Base interactions energy: -1195.337 where: short stacking energy: -473.573 Base-Backbone interact. energy: 0.561 local terms energy: -499.002231 where: bonds (distance) C4'-P energy: -86.456 bonds (distance) P-C4' energy: -72.963 flat angles C4'-P-C4' energy: -99.881 flat angles P-C4'-P energy: -79.236 tors. eta vs tors. theta energy: -160.467 Dist. restrs. and SS energy: 8.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -1566.850170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.850170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.487774 (E_RNA) where: Base-Base interactions energy: -1125.570 where: short stacking energy: -433.197 Base-Backbone interact. energy: -1.851 local terms energy: -458.067531 where: bonds (distance) C4'-P energy: -76.812 bonds (distance) P-C4' energy: -87.189 flat angles C4'-P-C4' energy: -99.827 flat angles P-C4'-P energy: -52.888 tors. eta vs tors. theta energy: -141.351 Dist. restrs. and SS energy: 18.638 (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: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -2087.634635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.634635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.473744 (E_RNA) where: Base-Base interactions energy: -1506.108 where: short stacking energy: -606.163 Base-Backbone interact. energy: -0.680 local terms energy: -586.685487 where: bonds (distance) C4'-P energy: -88.899 bonds (distance) P-C4' energy: -106.043 flat angles C4'-P-C4' energy: -113.984 flat angles P-C4'-P energy: -86.202 tors. eta vs tors. theta energy: -191.558 Dist. restrs. and SS energy: 5.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -2075.833877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.833877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.341548 (E_RNA) where: Base-Base interactions energy: -1486.552 where: short stacking energy: -614.197 Base-Backbone interact. energy: -0.082 local terms energy: -593.708118 where: bonds (distance) C4'-P energy: -91.971 bonds (distance) P-C4' energy: -99.724 flat angles C4'-P-C4' energy: -123.901 flat angles P-C4'-P energy: -82.321 tors. eta vs tors. theta energy: -195.791 Dist. restrs. and SS energy: 4.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -2023.409028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.409028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.253679 (E_RNA) where: Base-Base interactions energy: -1430.554 where: short stacking energy: -586.607 Base-Backbone interact. energy: 0.918 local terms energy: -599.617677 where: bonds (distance) C4'-P energy: -109.509 bonds (distance) P-C4' energy: -96.452 flat angles C4'-P-C4' energy: -113.629 flat angles P-C4'-P energy: -90.442 tors. eta vs tors. theta energy: -189.585 Dist. restrs. and SS energy: 5.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1951.249616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.249616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.510763 (E_RNA) where: Base-Base interactions energy: -1374.146 where: short stacking energy: -565.373 Base-Backbone interact. energy: 1.480 local terms energy: -583.845142 where: bonds (distance) C4'-P energy: -97.469 bonds (distance) P-C4' energy: -106.478 flat angles C4'-P-C4' energy: -125.004 flat angles P-C4'-P energy: -74.978 tors. eta vs tors. theta energy: -179.917 Dist. restrs. and SS energy: 5.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -1959.151672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.151672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.250812 (E_RNA) where: Base-Base interactions energy: -1381.443 where: short stacking energy: -555.762 Base-Backbone interact. energy: -0.638 local terms energy: -582.170043 where: bonds (distance) C4'-P energy: -89.466 bonds (distance) P-C4' energy: -107.216 flat angles C4'-P-C4' energy: -122.910 flat angles P-C4'-P energy: -80.215 tors. eta vs tors. theta energy: -182.363 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1860.882945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.882945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.772899 (E_RNA) where: Base-Base interactions energy: -1336.837 where: short stacking energy: -540.580 Base-Backbone interact. energy: -1.567 local terms energy: -527.367985 where: bonds (distance) C4'-P energy: -83.236 bonds (distance) P-C4' energy: -85.970 flat angles C4'-P-C4' energy: -114.493 flat angles P-C4'-P energy: -69.162 tors. eta vs tors. theta energy: -174.507 Dist. restrs. and SS energy: 4.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -1808.681198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.681198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.449235 (E_RNA) where: Base-Base interactions energy: -1286.376 where: short stacking energy: -511.345 Base-Backbone interact. energy: -0.578 local terms energy: -526.495101 where: bonds (distance) C4'-P energy: -81.337 bonds (distance) P-C4' energy: -93.002 flat angles C4'-P-C4' energy: -116.414 flat angles P-C4'-P energy: -78.615 tors. eta vs tors. theta energy: -157.126 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -1729.436858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1729.436858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.939566 (E_RNA) where: Base-Base interactions energy: -1213.460 where: short stacking energy: -477.344 Base-Backbone interact. energy: 0.757 local terms energy: -526.237303 where: bonds (distance) C4'-P energy: -84.124 bonds (distance) P-C4' energy: -99.414 flat angles C4'-P-C4' energy: -106.913 flat angles P-C4'-P energy: -74.099 tors. eta vs tors. theta energy: -161.688 Dist. restrs. and SS energy: 9.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -1700.697128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.697128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.040855 (E_RNA) where: Base-Base interactions energy: -1219.147 where: short stacking energy: -492.480 Base-Backbone interact. energy: -0.982 local terms energy: -488.911332 where: bonds (distance) C4'-P energy: -87.415 bonds (distance) P-C4' energy: -74.756 flat angles C4'-P-C4' energy: -110.889 flat angles P-C4'-P energy: -57.302 tors. eta vs tors. theta energy: -158.549 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -1583.478454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.478454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1602.724459 (E_RNA) where: Base-Base interactions energy: -1126.776 where: short stacking energy: -440.517 Base-Backbone interact. energy: -0.911 local terms energy: -475.036739 where: bonds (distance) C4'-P energy: -75.767 bonds (distance) P-C4' energy: -92.576 flat angles C4'-P-C4' energy: -104.642 flat angles P-C4'-P energy: -76.253 tors. eta vs tors. theta energy: -125.798 Dist. restrs. and SS energy: 19.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -2089.844706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.844706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.132715 (E_RNA) where: Base-Base interactions energy: -1491.965 where: short stacking energy: -616.657 Base-Backbone interact. energy: 0.254 local terms energy: -603.422128 where: bonds (distance) C4'-P energy: -99.460 bonds (distance) P-C4' energy: -108.592 flat angles C4'-P-C4' energy: -121.375 flat angles P-C4'-P energy: -77.643 tors. eta vs tors. theta energy: -196.352 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -2063.958467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.958467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.628129 (E_RNA) where: Base-Base interactions energy: -1451.388 where: short stacking energy: -605.822 Base-Backbone interact. energy: -2.250 local terms energy: -615.989575 where: bonds (distance) C4'-P energy: -97.704 bonds (distance) P-C4' energy: -111.426 flat angles C4'-P-C4' energy: -118.509 flat angles P-C4'-P energy: -95.900 tors. eta vs tors. theta energy: -192.451 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -2040.723692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.723692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.958952 (E_RNA) where: Base-Base interactions energy: -1442.565 where: short stacking energy: -586.015 Base-Backbone interact. energy: -0.220 local terms energy: -602.174289 where: bonds (distance) C4'-P energy: -105.748 bonds (distance) P-C4' energy: -105.814 flat angles C4'-P-C4' energy: -123.884 flat angles P-C4'-P energy: -82.219 tors. eta vs tors. theta energy: -184.509 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1983.458875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.458875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.782154 (E_RNA) where: Base-Base interactions energy: -1398.459 where: short stacking energy: -598.079 Base-Backbone interact. energy: -0.395 local terms energy: -590.927818 where: bonds (distance) C4'-P energy: -104.024 bonds (distance) P-C4' energy: -104.347 flat angles C4'-P-C4' energy: -114.161 flat angles P-C4'-P energy: -78.387 tors. eta vs tors. theta energy: -190.009 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: 5, replica: 2 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -1920.878631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.878631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.834563 (E_RNA) where: Base-Base interactions energy: -1361.016 where: short stacking energy: -553.982 Base-Backbone interact. energy: 0.108 local terms energy: -564.926695 where: bonds (distance) C4'-P energy: -84.272 bonds (distance) P-C4' energy: -103.623 flat angles C4'-P-C4' energy: -116.092 flat angles P-C4'-P energy: -87.820 tors. eta vs tors. theta energy: -173.119 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -1862.781895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.781895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.590356 (E_RNA) where: Base-Base interactions energy: -1348.214 where: short stacking energy: -526.468 Base-Backbone interact. energy: -0.463 local terms energy: -521.912846 where: bonds (distance) C4'-P energy: -86.817 bonds (distance) P-C4' energy: -87.248 flat angles C4'-P-C4' energy: -108.635 flat angles P-C4'-P energy: -69.263 tors. eta vs tors. theta energy: -169.950 Dist. restrs. and SS energy: 7.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -1798.145335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.145335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.138824 (E_RNA) where: Base-Base interactions energy: -1288.069 where: short stacking energy: -531.873 Base-Backbone interact. energy: 1.114 local terms energy: -515.182939 where: bonds (distance) C4'-P energy: -83.688 bonds (distance) P-C4' energy: -87.626 flat angles C4'-P-C4' energy: -107.301 flat angles P-C4'-P energy: -66.317 tors. eta vs tors. theta energy: -170.251 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -1754.545433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.545433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.946248 (E_RNA) where: Base-Base interactions energy: -1234.270 where: short stacking energy: -485.958 Base-Backbone interact. energy: -0.410 local terms energy: -528.266428 where: bonds (distance) C4'-P energy: -96.631 bonds (distance) P-C4' energy: -88.952 flat angles C4'-P-C4' energy: -102.871 flat angles P-C4'-P energy: -77.479 tors. eta vs tors. theta energy: -162.333 Dist. restrs. and SS energy: 8.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -1695.776720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.776720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.289358 (E_RNA) where: Base-Base interactions energy: -1215.702 where: short stacking energy: -483.585 Base-Backbone interact. energy: 3.923 local terms energy: -491.510257 where: bonds (distance) C4'-P energy: -107.547 bonds (distance) P-C4' energy: -62.112 flat angles C4'-P-C4' energy: -97.034 flat angles P-C4'-P energy: -70.831 tors. eta vs tors. theta energy: -153.986 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: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -1539.815938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1539.815938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1554.900743 (E_RNA) where: Base-Base interactions energy: -1117.610 where: short stacking energy: -442.918 Base-Backbone interact. energy: -1.368 local terms energy: -435.922756 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -76.708 flat angles C4'-P-C4' energy: -100.817 flat angles P-C4'-P energy: -67.482 tors. eta vs tors. theta energy: -126.899 Dist. restrs. and SS energy: 15.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -2104.400560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.400560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.780915 (E_RNA) where: Base-Base interactions energy: -1491.431 where: short stacking energy: -609.551 Base-Backbone interact. energy: -1.575 local terms energy: -614.774437 where: bonds (distance) C4'-P energy: -105.716 bonds (distance) P-C4' energy: -102.422 flat angles C4'-P-C4' energy: -130.778 flat angles P-C4'-P energy: -87.232 tors. eta vs tors. theta energy: -188.627 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -2065.769968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.769968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.756474 (E_RNA) where: Base-Base interactions energy: -1478.241 where: short stacking energy: -615.463 Base-Backbone interact. energy: 1.216 local terms energy: -592.731420 where: bonds (distance) C4'-P energy: -98.800 bonds (distance) P-C4' energy: -97.090 flat angles C4'-P-C4' energy: -121.731 flat angles P-C4'-P energy: -88.329 tors. eta vs tors. theta energy: -186.782 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -2003.370740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.370740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.793731 (E_RNA) where: Base-Base interactions energy: -1412.779 where: short stacking energy: -586.414 Base-Backbone interact. energy: -0.462 local terms energy: -594.552775 where: bonds (distance) C4'-P energy: -107.685 bonds (distance) P-C4' energy: -94.520 flat angles C4'-P-C4' energy: -127.581 flat angles P-C4'-P energy: -77.952 tors. eta vs tors. theta energy: -186.815 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1992.293802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.293802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.753515 (E_RNA) where: Base-Base interactions energy: -1431.302 where: short stacking energy: -603.905 Base-Backbone interact. energy: -0.429 local terms energy: -566.022151 where: bonds (distance) C4'-P energy: -82.519 bonds (distance) P-C4' energy: -100.813 flat angles C4'-P-C4' energy: -117.564 flat angles P-C4'-P energy: -86.436 tors. eta vs tors. theta energy: -178.691 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: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1906.504740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.504740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.410107 (E_RNA) where: Base-Base interactions energy: -1377.659 where: short stacking energy: -557.177 Base-Backbone interact. energy: 2.195 local terms energy: -534.946542 where: bonds (distance) C4'-P energy: -79.391 bonds (distance) P-C4' energy: -90.869 flat angles C4'-P-C4' energy: -114.813 flat angles P-C4'-P energy: -77.287 tors. eta vs tors. theta energy: -172.587 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: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -1900.428270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.428270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.755184 (E_RNA) where: Base-Base interactions energy: -1337.897 where: short stacking energy: -537.269 Base-Backbone interact. energy: -1.713 local terms energy: -567.145219 where: bonds (distance) C4'-P energy: -100.709 bonds (distance) P-C4' energy: -87.896 flat angles C4'-P-C4' energy: -117.925 flat angles P-C4'-P energy: -77.638 tors. eta vs tors. theta energy: -182.976 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: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -1816.293031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.293031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.735287 (E_RNA) where: Base-Base interactions energy: -1296.090 where: short stacking energy: -527.899 Base-Backbone interact. energy: -0.364 local terms energy: -527.281195 where: bonds (distance) C4'-P energy: -92.594 bonds (distance) P-C4' energy: -89.088 flat angles C4'-P-C4' energy: -103.552 flat angles P-C4'-P energy: -77.285 tors. eta vs tors. theta energy: -164.763 Dist. restrs. and SS energy: 7.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -1772.541383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.541383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.851709 (E_RNA) where: Base-Base interactions energy: -1266.189 where: short stacking energy: -519.201 Base-Backbone interact. energy: 0.268 local terms energy: -513.930427 where: bonds (distance) C4'-P energy: -95.508 bonds (distance) P-C4' energy: -90.841 flat angles C4'-P-C4' energy: -95.130 flat angles P-C4'-P energy: -70.057 tors. eta vs tors. theta energy: -162.394 Dist. restrs. and SS energy: 7.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -1718.033085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.033085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.401509 (E_RNA) where: Base-Base interactions energy: -1234.166 where: short stacking energy: -501.342 Base-Backbone interact. energy: -1.253 local terms energy: -492.982391 where: bonds (distance) C4'-P energy: -87.451 bonds (distance) P-C4' energy: -71.907 flat angles C4'-P-C4' energy: -109.123 flat angles P-C4'-P energy: -64.686 tors. eta vs tors. theta energy: -159.815 Dist. restrs. and SS energy: 10.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -1603.335719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.335719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.188070 (E_RNA) where: Base-Base interactions energy: -1168.792 where: short stacking energy: -444.002 Base-Backbone interact. energy: 2.746 local terms energy: -448.141981 where: bonds (distance) C4'-P energy: -68.508 bonds (distance) P-C4' energy: -84.491 flat angles C4'-P-C4' energy: -95.571 flat angles P-C4'-P energy: -58.554 tors. eta vs tors. theta energy: -141.018 Dist. restrs. and SS energy: 10.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -2097.836462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.836462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.592928 (E_RNA) where: Base-Base interactions energy: -1491.804 where: short stacking energy: -601.804 Base-Backbone interact. energy: -1.892 local terms energy: -612.897577 where: bonds (distance) C4'-P energy: -105.169 bonds (distance) P-C4' energy: -110.555 flat angles C4'-P-C4' energy: -125.896 flat angles P-C4'-P energy: -90.372 tors. eta vs tors. theta energy: -180.905 Dist. restrs. and SS energy: 8.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -2056.444582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.444582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.080299 (E_RNA) where: Base-Base interactions energy: -1476.356 where: short stacking energy: -599.546 Base-Backbone interact. energy: -1.707 local terms energy: -583.016888 where: bonds (distance) C4'-P energy: -97.723 bonds (distance) P-C4' energy: -102.254 flat angles C4'-P-C4' energy: -117.529 flat angles P-C4'-P energy: -79.267 tors. eta vs tors. theta energy: -186.244 Dist. restrs. and SS energy: 4.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -2006.505442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.505442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.605714 (E_RNA) where: Base-Base interactions energy: -1399.917 where: short stacking energy: -586.248 Base-Backbone interact. energy: -0.268 local terms energy: -610.420449 where: bonds (distance) C4'-P energy: -111.148 bonds (distance) P-C4' energy: -103.020 flat angles C4'-P-C4' energy: -118.960 flat angles P-C4'-P energy: -90.998 tors. eta vs tors. theta energy: -186.294 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1950.451668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.451668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.817730 (E_RNA) where: Base-Base interactions energy: -1392.352 where: short stacking energy: -560.286 Base-Backbone interact. energy: -1.063 local terms energy: -561.403115 where: bonds (distance) C4'-P energy: -91.338 bonds (distance) P-C4' energy: -106.698 flat angles C4'-P-C4' energy: -112.806 flat angles P-C4'-P energy: -80.010 tors. eta vs tors. theta energy: -170.551 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1912.341522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.341522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.202827 (E_RNA) where: Base-Base interactions energy: -1377.779 where: short stacking energy: -558.007 Base-Backbone interact. energy: -0.842 local terms energy: -538.581773 where: bonds (distance) C4'-P energy: -95.828 bonds (distance) P-C4' energy: -86.026 flat angles C4'-P-C4' energy: -115.640 flat angles P-C4'-P energy: -69.074 tors. eta vs tors. theta energy: -172.013 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -1908.972224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.972224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.871084 (E_RNA) where: Base-Base interactions energy: -1354.391 where: short stacking energy: -549.106 Base-Backbone interact. energy: -0.993 local terms energy: -558.487454 where: bonds (distance) C4'-P energy: -86.590 bonds (distance) P-C4' energy: -99.597 flat angles C4'-P-C4' energy: -110.308 flat angles P-C4'-P energy: -85.439 tors. eta vs tors. theta energy: -176.553 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -1848.332531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.332531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.165260 (E_RNA) where: Base-Base interactions energy: -1314.423 where: short stacking energy: -534.779 Base-Backbone interact. energy: 0.276 local terms energy: -540.017957 where: bonds (distance) C4'-P energy: -78.200 bonds (distance) P-C4' energy: -102.450 flat angles C4'-P-C4' energy: -106.854 flat angles P-C4'-P energy: -76.441 tors. eta vs tors. theta energy: -176.072 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -1738.683940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1738.683940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1747.581561 (E_RNA) where: Base-Base interactions energy: -1240.233 where: short stacking energy: -498.874 Base-Backbone interact. energy: -0.755 local terms energy: -506.592858 where: bonds (distance) C4'-P energy: -80.261 bonds (distance) P-C4' energy: -97.046 flat angles C4'-P-C4' energy: -115.661 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -157.170 Dist. restrs. and SS energy: 8.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -1679.467827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.467827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.050409 (E_RNA) where: Base-Base interactions energy: -1201.512 where: short stacking energy: -486.746 Base-Backbone interact. energy: -0.939 local terms energy: -488.599276 where: bonds (distance) C4'-P energy: -87.807 bonds (distance) P-C4' energy: -86.483 flat angles C4'-P-C4' energy: -98.517 flat angles P-C4'-P energy: -59.404 tors. eta vs tors. theta energy: -156.388 Dist. restrs. and SS energy: 11.583 (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: 7 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -1584.755823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.755823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.529164 (E_RNA) where: Base-Base interactions energy: -1141.220 where: short stacking energy: -438.157 Base-Backbone interact. energy: -2.064 local terms energy: -448.245575 where: bonds (distance) C4'-P energy: -69.631 bonds (distance) P-C4' energy: -66.760 flat angles C4'-P-C4' energy: -100.654 flat angles P-C4'-P energy: -66.876 tors. eta vs tors. theta energy: -144.326 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: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -2101.342599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.342599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.781224 (E_RNA) where: Base-Base interactions energy: -1495.712 where: short stacking energy: -626.564 Base-Backbone interact. energy: -1.142 local terms energy: -612.927274 where: bonds (distance) C4'-P energy: -101.767 bonds (distance) P-C4' energy: -110.730 flat angles C4'-P-C4' energy: -131.310 flat angles P-C4'-P energy: -83.701 tors. eta vs tors. theta energy: -185.419 Dist. restrs. and SS energy: 8.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -2074.251462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.251462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.527936 (E_RNA) where: Base-Base interactions energy: -1467.053 where: short stacking energy: -616.731 Base-Backbone interact. energy: -1.167 local terms energy: -612.308681 where: bonds (distance) C4'-P energy: -96.321 bonds (distance) P-C4' energy: -107.117 flat angles C4'-P-C4' energy: -124.541 flat angles P-C4'-P energy: -92.954 tors. eta vs tors. theta energy: -191.376 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -2004.129585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.129585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.102955 (E_RNA) where: Base-Base interactions energy: -1406.166 where: short stacking energy: -578.909 Base-Backbone interact. energy: 1.889 local terms energy: -603.826209 where: bonds (distance) C4'-P energy: -99.831 bonds (distance) P-C4' energy: -105.832 flat angles C4'-P-C4' energy: -130.338 flat angles P-C4'-P energy: -82.906 tors. eta vs tors. theta energy: -184.920 Dist. restrs. and SS energy: 3.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1932.676604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.676604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.227922 (E_RNA) where: Base-Base interactions energy: -1381.153 where: short stacking energy: -557.157 Base-Backbone interact. energy: -2.707 local terms energy: -554.368858 where: bonds (distance) C4'-P energy: -78.561 bonds (distance) P-C4' energy: -100.543 flat angles C4'-P-C4' energy: -117.248 flat angles P-C4'-P energy: -84.780 tors. eta vs tors. theta energy: -173.237 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1922.010566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.010566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.005551 (E_RNA) where: Base-Base interactions energy: -1370.736 where: short stacking energy: -556.279 Base-Backbone interact. energy: -1.969 local terms energy: -555.300590 where: bonds (distance) C4'-P energy: -99.180 bonds (distance) P-C4' energy: -102.717 flat angles C4'-P-C4' energy: -103.980 flat angles P-C4'-P energy: -71.275 tors. eta vs tors. theta energy: -178.148 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1851.917497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.917497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.169987 (E_RNA) where: Base-Base interactions energy: -1321.276 where: short stacking energy: -546.774 Base-Backbone interact. energy: -1.867 local terms energy: -536.027421 where: bonds (distance) C4'-P energy: -93.584 bonds (distance) P-C4' energy: -85.463 flat angles C4'-P-C4' energy: -101.347 flat angles P-C4'-P energy: -83.744 tors. eta vs tors. theta energy: -171.889 Dist. restrs. and SS energy: 7.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -1842.750077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.750077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.649150 (E_RNA) where: Base-Base interactions energy: -1303.291 where: short stacking energy: -516.721 Base-Backbone interact. energy: -0.272 local terms energy: -545.086487 where: bonds (distance) C4'-P energy: -94.921 bonds (distance) P-C4' energy: -95.398 flat angles C4'-P-C4' energy: -112.215 flat angles P-C4'-P energy: -72.493 tors. eta vs tors. theta energy: -170.059 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -1788.858788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.226604 (E_RNA) where: Base-Base interactions energy: -1278.351 where: short stacking energy: -522.330 Base-Backbone interact. energy: -1.017 local terms energy: -517.858886 where: bonds (distance) C4'-P energy: -84.454 bonds (distance) P-C4' energy: -83.602 flat angles C4'-P-C4' energy: -116.821 flat angles P-C4'-P energy: -69.846 tors. eta vs tors. theta energy: -163.136 Dist. restrs. and SS energy: 8.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -1669.646115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.646115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.087232 (E_RNA) where: Base-Base interactions energy: -1208.960 where: short stacking energy: -480.562 Base-Backbone interact. energy: -0.126 local terms energy: -469.001110 where: bonds (distance) C4'-P energy: -76.792 bonds (distance) P-C4' energy: -74.406 flat angles C4'-P-C4' energy: -99.754 flat angles P-C4'-P energy: -63.605 tors. eta vs tors. theta energy: -154.445 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -1569.910003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.910003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.113798 (E_RNA) where: Base-Base interactions energy: -1123.990 where: short stacking energy: -457.612 Base-Backbone interact. energy: 2.055 local terms energy: -463.179100 where: bonds (distance) C4'-P energy: -84.858 bonds (distance) P-C4' energy: -80.710 flat angles C4'-P-C4' energy: -90.000 flat angles P-C4'-P energy: -59.563 tors. eta vs tors. theta energy: -148.048 Dist. restrs. and SS energy: 15.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -2090.257806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.257806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.476897 (E_RNA) where: Base-Base interactions energy: -1495.565 where: short stacking energy: -615.670 Base-Backbone interact. energy: -0.236 local terms energy: -602.675981 where: bonds (distance) C4'-P energy: -103.927 bonds (distance) P-C4' energy: -100.104 flat angles C4'-P-C4' energy: -121.862 flat angles P-C4'-P energy: -93.158 tors. eta vs tors. theta energy: -183.625 Dist. restrs. and SS energy: 8.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -2065.059421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.059421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.806794 (E_RNA) where: Base-Base interactions energy: -1465.984 where: short stacking energy: -602.377 Base-Backbone interact. energy: -1.382 local terms energy: -601.441305 where: bonds (distance) C4'-P energy: -97.558 bonds (distance) P-C4' energy: -105.001 flat angles C4'-P-C4' energy: -116.114 flat angles P-C4'-P energy: -89.748 tors. eta vs tors. theta energy: -193.020 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1996.465650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1996.465650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.303908 (E_RNA) where: Base-Base interactions energy: -1424.367 where: short stacking energy: -576.376 Base-Backbone interact. energy: -0.070 local terms energy: -577.867392 where: bonds (distance) C4'-P energy: -90.493 bonds (distance) P-C4' energy: -98.617 flat angles C4'-P-C4' energy: -119.098 flat angles P-C4'-P energy: -85.976 tors. eta vs tors. theta energy: -183.684 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1939.903801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.903801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.311115 (E_RNA) where: Base-Base interactions energy: -1406.742 where: short stacking energy: -566.599 Base-Backbone interact. energy: -0.285 local terms energy: -539.283973 where: bonds (distance) C4'-P energy: -90.876 bonds (distance) P-C4' energy: -79.391 flat angles C4'-P-C4' energy: -104.626 flat angles P-C4'-P energy: -84.339 tors. eta vs tors. theta energy: -180.052 Dist. restrs. and SS energy: 6.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1907.753507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.753507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.962970 (E_RNA) where: Base-Base interactions energy: -1364.779 where: short stacking energy: -557.838 Base-Backbone interact. energy: -1.139 local terms energy: -547.044824 where: bonds (distance) C4'-P energy: -76.969 bonds (distance) P-C4' energy: -99.800 flat angles C4'-P-C4' energy: -119.789 flat angles P-C4'-P energy: -71.350 tors. eta vs tors. theta energy: -179.137 Dist. restrs. and SS energy: 5.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -1876.436386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.436386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.304407 (E_RNA) where: Base-Base interactions energy: -1349.064 where: short stacking energy: -543.363 Base-Backbone interact. energy: -0.738 local terms energy: -532.502597 where: bonds (distance) C4'-P energy: -74.247 bonds (distance) P-C4' energy: -91.280 flat angles C4'-P-C4' energy: -116.716 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -178.230 Dist. restrs. and SS energy: 5.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -1832.871024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.871024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.091972 (E_RNA) where: Base-Base interactions energy: -1323.546 where: short stacking energy: -520.342 Base-Backbone interact. energy: 0.041 local terms energy: -516.586208 where: bonds (distance) C4'-P energy: -76.557 bonds (distance) P-C4' energy: -84.110 flat angles C4'-P-C4' energy: -113.890 flat angles P-C4'-P energy: -74.223 tors. eta vs tors. theta energy: -167.806 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -1768.690723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.690723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.029581 (E_RNA) where: Base-Base interactions energy: -1269.848 where: short stacking energy: -513.218 Base-Backbone interact. energy: -0.503 local terms energy: -506.678272 where: bonds (distance) C4'-P energy: -81.714 bonds (distance) P-C4' energy: -70.521 flat angles C4'-P-C4' energy: -110.381 flat angles P-C4'-P energy: -74.835 tors. eta vs tors. theta energy: -169.228 Dist. restrs. and SS energy: 8.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -1663.635421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.635421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.302815 (E_RNA) where: Base-Base interactions energy: -1185.380 where: short stacking energy: -462.936 Base-Backbone interact. energy: 0.743 local terms energy: -489.666508 where: bonds (distance) C4'-P energy: -88.024 bonds (distance) P-C4' energy: -91.688 flat angles C4'-P-C4' energy: -104.164 flat angles P-C4'-P energy: -57.864 tors. eta vs tors. theta energy: -147.927 Dist. restrs. and SS energy: 10.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -1568.737028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1568.737028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1582.928745 (E_RNA) where: Base-Base interactions energy: -1140.354 where: short stacking energy: -445.320 Base-Backbone interact. energy: 1.469 local terms energy: -444.044270 where: bonds (distance) C4'-P energy: -74.583 bonds (distance) P-C4' energy: -73.759 flat angles C4'-P-C4' energy: -98.290 flat angles P-C4'-P energy: -66.595 tors. eta vs tors. theta energy: -130.819 Dist. restrs. and SS energy: 14.192 (S_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: 270 Temperature: 0.900000 Total energy: -2119.166415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.166415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.295632 (E_RNA) where: Base-Base interactions energy: -1508.838 where: short stacking energy: -633.532 Base-Backbone interact. energy: 2.888 local terms energy: -621.345655 where: bonds (distance) C4'-P energy: -109.013 bonds (distance) P-C4' energy: -106.314 flat angles C4'-P-C4' energy: -125.069 flat angles P-C4'-P energy: -85.350 tors. eta vs tors. theta energy: -195.600 Dist. restrs. and SS energy: 8.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -2070.167812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.167812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.100716 (E_RNA) where: Base-Base interactions energy: -1496.295 where: short stacking energy: -608.457 Base-Backbone interact. energy: -0.693 local terms energy: -577.112075 where: bonds (distance) C4'-P energy: -91.404 bonds (distance) P-C4' energy: -96.525 flat angles C4'-P-C4' energy: -122.770 flat angles P-C4'-P energy: -76.372 tors. eta vs tors. theta energy: -190.040 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1993.149820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.149820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.934397 (E_RNA) where: Base-Base interactions energy: -1423.267 where: short stacking energy: -584.910 Base-Backbone interact. energy: -1.066 local terms energy: -573.601436 where: bonds (distance) C4'-P energy: -95.325 bonds (distance) P-C4' energy: -100.027 flat angles C4'-P-C4' energy: -115.427 flat angles P-C4'-P energy: -78.283 tors. eta vs tors. theta energy: -184.540 Dist. restrs. and SS energy: 4.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1960.386794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.386794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.892430 (E_RNA) where: Base-Base interactions energy: -1410.270 where: short stacking energy: -575.477 Base-Backbone interact. energy: -0.526 local terms energy: -554.096098 where: bonds (distance) C4'-P energy: -90.103 bonds (distance) P-C4' energy: -100.929 flat angles C4'-P-C4' energy: -106.984 flat angles P-C4'-P energy: -79.529 tors. eta vs tors. theta energy: -176.550 Dist. restrs. and SS energy: 4.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -1902.746259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.746259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.722083 (E_RNA) where: Base-Base interactions energy: -1365.027 where: short stacking energy: -547.166 Base-Backbone interact. energy: -0.902 local terms energy: -543.792641 where: bonds (distance) C4'-P energy: -88.343 bonds (distance) P-C4' energy: -94.324 flat angles C4'-P-C4' energy: -113.459 flat angles P-C4'-P energy: -82.512 tors. eta vs tors. theta energy: -165.156 Dist. restrs. and SS energy: 6.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1865.768100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.768100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.278014 (E_RNA) where: Base-Base interactions energy: -1323.908 where: short stacking energy: -533.454 Base-Backbone interact. energy: 0.040 local terms energy: -547.410714 where: bonds (distance) C4'-P energy: -89.171 bonds (distance) P-C4' energy: -83.158 flat angles C4'-P-C4' energy: -120.418 flat angles P-C4'-P energy: -86.358 tors. eta vs tors. theta energy: -168.306 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -1809.850390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.850390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.478063 (E_RNA) where: Base-Base interactions energy: -1270.906 where: short stacking energy: -501.763 Base-Backbone interact. energy: -0.768 local terms energy: -542.804384 where: bonds (distance) C4'-P energy: -77.730 bonds (distance) P-C4' energy: -103.750 flat angles C4'-P-C4' energy: -108.928 flat angles P-C4'-P energy: -86.149 tors. eta vs tors. theta energy: -166.248 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: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -1751.757758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.757758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.396474 (E_RNA) where: Base-Base interactions energy: -1261.172 where: short stacking energy: -509.937 Base-Backbone interact. energy: -0.958 local terms energy: -498.267267 where: bonds (distance) C4'-P energy: -93.182 bonds (distance) P-C4' energy: -77.435 flat angles C4'-P-C4' energy: -99.922 flat angles P-C4'-P energy: -72.014 tors. eta vs tors. theta energy: -155.714 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -1594.665537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.665537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.455594 (E_RNA) where: Base-Base interactions energy: -1147.301 where: short stacking energy: -451.037 Base-Backbone interact. energy: -1.150 local terms energy: -458.005084 where: bonds (distance) C4'-P energy: -80.072 bonds (distance) P-C4' energy: -79.004 flat angles C4'-P-C4' energy: -94.930 flat angles P-C4'-P energy: -65.481 tors. eta vs tors. theta energy: -138.518 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: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -1603.570149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1603.570149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.679583 (E_RNA) where: Base-Base interactions energy: -1180.413 where: short stacking energy: -456.451 Base-Backbone interact. energy: -1.683 local terms energy: -432.583770 where: bonds (distance) C4'-P energy: -60.777 bonds (distance) P-C4' energy: -80.710 flat angles C4'-P-C4' energy: -96.962 flat angles P-C4'-P energy: -51.146 tors. eta vs tors. theta energy: -142.989 Dist. restrs. and SS energy: 11.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -2112.547069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.547069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.826176 (E_RNA) where: Base-Base interactions energy: -1489.866 where: short stacking energy: -621.621 Base-Backbone interact. energy: 0.254 local terms energy: -632.214341 where: bonds (distance) C4'-P energy: -113.813 bonds (distance) P-C4' energy: -107.217 flat angles C4'-P-C4' energy: -121.206 flat angles P-C4'-P energy: -95.316 tors. eta vs tors. theta energy: -194.663 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -2074.132262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.132262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.020161 (E_RNA) where: Base-Base interactions energy: -1485.627 where: short stacking energy: -627.549 Base-Backbone interact. energy: 0.123 local terms energy: -592.516598 where: bonds (distance) C4'-P energy: -102.006 bonds (distance) P-C4' energy: -91.965 flat angles C4'-P-C4' energy: -124.294 flat angles P-C4'-P energy: -77.402 tors. eta vs tors. theta energy: -196.850 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: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1992.921523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.921523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.281412 (E_RNA) where: Base-Base interactions energy: -1395.826 where: short stacking energy: -562.164 Base-Backbone interact. energy: -1.171 local terms energy: -600.285318 where: bonds (distance) C4'-P energy: -108.669 bonds (distance) P-C4' energy: -105.365 flat angles C4'-P-C4' energy: -124.040 flat angles P-C4'-P energy: -82.680 tors. eta vs tors. theta energy: -179.531 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1974.583622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.583622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.628067 (E_RNA) where: Base-Base interactions energy: -1414.557 where: short stacking energy: -576.416 Base-Backbone interact. energy: -0.281 local terms energy: -566.790220 where: bonds (distance) C4'-P energy: -96.171 bonds (distance) P-C4' energy: -101.523 flat angles C4'-P-C4' energy: -116.137 flat angles P-C4'-P energy: -75.295 tors. eta vs tors. theta energy: -177.665 Dist. restrs. and SS energy: 7.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1904.469944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.469944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.861941 (E_RNA) where: Base-Base interactions energy: -1367.296 where: short stacking energy: -561.829 Base-Backbone interact. energy: -1.199 local terms energy: -541.367416 where: bonds (distance) C4'-P energy: -92.876 bonds (distance) P-C4' energy: -83.925 flat angles C4'-P-C4' energy: -111.191 flat angles P-C4'-P energy: -81.541 tors. eta vs tors. theta energy: -171.835 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1879.465533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.465533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.573110 (E_RNA) where: Base-Base interactions energy: -1345.578 where: short stacking energy: -560.600 Base-Backbone interact. energy: -2.013 local terms energy: -537.981467 where: bonds (distance) C4'-P energy: -95.914 bonds (distance) P-C4' energy: -76.637 flat angles C4'-P-C4' energy: -114.470 flat angles P-C4'-P energy: -73.472 tors. eta vs tors. theta energy: -177.489 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -1812.131166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.131166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.936944 (E_RNA) where: Base-Base interactions energy: -1296.556 where: short stacking energy: -526.226 Base-Backbone interact. energy: 0.667 local terms energy: -525.047861 where: bonds (distance) C4'-P energy: -79.436 bonds (distance) P-C4' energy: -102.406 flat angles C4'-P-C4' energy: -113.001 flat angles P-C4'-P energy: -71.324 tors. eta vs tors. theta energy: -158.880 Dist. restrs. and SS energy: 8.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -1767.893869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.893869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.320715 (E_RNA) where: Base-Base interactions energy: -1273.253 where: short stacking energy: -516.773 Base-Backbone interact. energy: -0.756 local terms energy: -502.311427 where: bonds (distance) C4'-P energy: -98.535 bonds (distance) P-C4' energy: -83.601 flat angles C4'-P-C4' energy: -96.944 flat angles P-C4'-P energy: -66.880 tors. eta vs tors. theta energy: -156.352 Dist. restrs. and SS energy: 8.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -1608.633769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.633769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1620.680229 (E_RNA) where: Base-Base interactions energy: -1156.917 where: short stacking energy: -464.895 Base-Backbone interact. energy: -1.300 local terms energy: -462.462596 where: bonds (distance) C4'-P energy: -80.382 bonds (distance) P-C4' energy: -82.028 flat angles C4'-P-C4' energy: -91.524 flat angles P-C4'-P energy: -63.503 tors. eta vs tors. theta energy: -145.026 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -1570.425470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.425470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.699476 (E_RNA) where: Base-Base interactions energy: -1129.822 where: short stacking energy: -440.047 Base-Backbone interact. energy: 5.559 local terms energy: -457.436269 where: bonds (distance) C4'-P energy: -78.331 bonds (distance) P-C4' energy: -70.187 flat angles C4'-P-C4' energy: -99.316 flat angles P-C4'-P energy: -75.520 tors. eta vs tors. theta energy: -134.083 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -2110.635728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.635728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.418748 (E_RNA) where: Base-Base interactions energy: -1483.152 where: short stacking energy: -608.056 Base-Backbone interact. energy: -1.506 local terms energy: -633.760002 where: bonds (distance) C4'-P energy: -113.161 bonds (distance) P-C4' energy: -114.838 flat angles C4'-P-C4' energy: -127.366 flat angles P-C4'-P energy: -81.122 tors. eta vs tors. theta energy: -197.273 Dist. restrs. and SS energy: 7.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -2051.423944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.423944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.806105 (E_RNA) where: Base-Base interactions energy: -1465.323 where: short stacking energy: -610.032 Base-Backbone interact. energy: 0.079 local terms energy: -589.562041 where: bonds (distance) C4'-P energy: -105.975 bonds (distance) P-C4' energy: -109.039 flat angles C4'-P-C4' energy: -113.174 flat angles P-C4'-P energy: -68.405 tors. eta vs tors. theta energy: -192.970 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -2036.707265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.707265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.235912 (E_RNA) where: Base-Base interactions energy: -1442.541 where: short stacking energy: -586.165 Base-Backbone interact. energy: -1.197 local terms energy: -597.497514 where: bonds (distance) C4'-P energy: -105.480 bonds (distance) P-C4' energy: -102.200 flat angles C4'-P-C4' energy: -124.617 flat angles P-C4'-P energy: -79.395 tors. eta vs tors. theta energy: -185.806 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1962.382438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.382438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.826750 (E_RNA) where: Base-Base interactions energy: -1391.270 where: short stacking energy: -558.789 Base-Backbone interact. energy: 2.075 local terms energy: -582.632285 where: bonds (distance) C4'-P energy: -98.700 bonds (distance) P-C4' energy: -105.610 flat angles C4'-P-C4' energy: -118.210 flat angles P-C4'-P energy: -83.815 tors. eta vs tors. theta energy: -176.298 Dist. restrs. and SS energy: 9.444 (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: 2 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1914.007469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.007469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.819803 (E_RNA) where: Base-Base interactions energy: -1355.076 where: short stacking energy: -573.474 Base-Backbone interact. energy: -0.652 local terms energy: -564.091623 where: bonds (distance) C4'-P energy: -90.696 bonds (distance) P-C4' energy: -103.783 flat angles C4'-P-C4' energy: -115.782 flat angles P-C4'-P energy: -78.495 tors. eta vs tors. theta energy: -175.336 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1913.540111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.540111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.243419 (E_RNA) where: Base-Base interactions energy: -1363.970 where: short stacking energy: -559.275 Base-Backbone interact. energy: -2.016 local terms energy: -552.257607 where: bonds (distance) C4'-P energy: -82.398 bonds (distance) P-C4' energy: -93.888 flat angles C4'-P-C4' energy: -122.866 flat angles P-C4'-P energy: -65.624 tors. eta vs tors. theta energy: -187.482 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -1802.523801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.523801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.162351 (E_RNA) where: Base-Base interactions energy: -1294.512 where: short stacking energy: -526.419 Base-Backbone interact. energy: -1.196 local terms energy: -515.454672 where: bonds (distance) C4'-P energy: -83.585 bonds (distance) P-C4' energy: -84.957 flat angles C4'-P-C4' energy: -114.761 flat angles P-C4'-P energy: -66.057 tors. eta vs tors. theta energy: -166.095 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -1798.449722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.449722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.701214 (E_RNA) where: Base-Base interactions energy: -1266.246 where: short stacking energy: -533.710 Base-Backbone interact. energy: -1.066 local terms energy: -539.389623 where: bonds (distance) C4'-P energy: -85.666 bonds (distance) P-C4' energy: -94.040 flat angles C4'-P-C4' energy: -112.444 flat angles P-C4'-P energy: -71.135 tors. eta vs tors. theta energy: -176.105 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -1654.141973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.141973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.591571 (E_RNA) where: Base-Base interactions energy: -1211.377 where: short stacking energy: -483.786 Base-Backbone interact. energy: 0.133 local terms energy: -454.347642 where: bonds (distance) C4'-P energy: -64.546 bonds (distance) P-C4' energy: -75.369 flat angles C4'-P-C4' energy: -102.703 flat angles P-C4'-P energy: -63.258 tors. eta vs tors. theta energy: -148.472 Dist. restrs. and SS energy: 11.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -1579.184889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.184889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.869444 (E_RNA) where: Base-Base interactions energy: -1150.029 where: short stacking energy: -444.085 Base-Backbone interact. energy: -0.600 local terms energy: -445.240829 where: bonds (distance) C4'-P energy: -80.487 bonds (distance) P-C4' energy: -90.985 flat angles C4'-P-C4' energy: -97.355 flat angles P-C4'-P energy: -45.778 tors. eta vs tors. theta energy: -130.636 Dist. restrs. and SS energy: 16.685 (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: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -2097.324137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.324137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.387970 (E_RNA) where: Base-Base interactions energy: -1484.955 where: short stacking energy: -623.812 Base-Backbone interact. energy: -1.043 local terms energy: -619.389577 where: bonds (distance) C4'-P energy: -98.684 bonds (distance) P-C4' energy: -118.099 flat angles C4'-P-C4' energy: -122.263 flat angles P-C4'-P energy: -89.348 tors. eta vs tors. theta energy: -190.995 Dist. restrs. and SS energy: 8.064 (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: 273 Temperature: 0.950000 Total energy: -2055.451727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.451727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.676738 (E_RNA) where: Base-Base interactions energy: -1452.631 where: short stacking energy: -606.846 Base-Backbone interact. energy: -1.217 local terms energy: -605.828907 where: bonds (distance) C4'-P energy: -110.230 bonds (distance) P-C4' energy: -93.422 flat angles C4'-P-C4' energy: -123.471 flat angles P-C4'-P energy: -85.975 tors. eta vs tors. theta energy: -192.730 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -2035.531810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.531810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.050248 (E_RNA) where: Base-Base interactions energy: -1434.760 where: short stacking energy: -581.010 Base-Backbone interact. energy: -0.799 local terms energy: -604.491431 where: bonds (distance) C4'-P energy: -110.629 bonds (distance) P-C4' energy: -114.891 flat angles C4'-P-C4' energy: -117.813 flat angles P-C4'-P energy: -85.348 tors. eta vs tors. theta energy: -175.811 Dist. restrs. and SS energy: 4.518 (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: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1993.362046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.362046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.986530 (E_RNA) where: Base-Base interactions energy: -1446.897 where: short stacking energy: -565.397 Base-Backbone interact. energy: -0.817 local terms energy: -551.272207 where: bonds (distance) C4'-P energy: -87.186 bonds (distance) P-C4' energy: -93.530 flat angles C4'-P-C4' energy: -105.991 flat angles P-C4'-P energy: -85.263 tors. eta vs tors. theta energy: -179.302 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1904.683917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1904.683917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.081775 (E_RNA) where: Base-Base interactions energy: -1376.067 where: short stacking energy: -567.493 Base-Backbone interact. energy: -0.450 local terms energy: -533.565275 where: bonds (distance) C4'-P energy: -85.233 bonds (distance) P-C4' energy: -89.298 flat angles C4'-P-C4' energy: -109.123 flat angles P-C4'-P energy: -76.123 tors. eta vs tors. theta energy: -173.789 Dist. restrs. and SS energy: 5.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -1895.442506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.442506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.090738 (E_RNA) where: Base-Base interactions energy: -1369.969 where: short stacking energy: -568.854 Base-Backbone interact. energy: -0.232 local terms energy: -533.889374 where: bonds (distance) C4'-P energy: -76.586 bonds (distance) P-C4' energy: -95.663 flat angles C4'-P-C4' energy: -112.901 flat angles P-C4'-P energy: -66.525 tors. eta vs tors. theta energy: -182.214 Dist. restrs. and SS energy: 8.648 (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: 273 Temperature: 1.200000 Total energy: -1804.880087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.880087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.867999 (E_RNA) where: Base-Base interactions energy: -1256.984 where: short stacking energy: -515.313 Base-Backbone interact. energy: 4.367 local terms energy: -558.250839 where: bonds (distance) C4'-P energy: -89.476 bonds (distance) P-C4' energy: -108.236 flat angles C4'-P-C4' energy: -111.573 flat angles P-C4'-P energy: -73.141 tors. eta vs tors. theta energy: -175.824 Dist. restrs. and SS energy: 5.988 (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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -1828.158501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.158501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.713391 (E_RNA) where: Base-Base interactions energy: -1310.311 where: short stacking energy: -545.011 Base-Backbone interact. energy: 2.552 local terms energy: -526.954288 where: bonds (distance) C4'-P energy: -73.489 bonds (distance) P-C4' energy: -92.767 flat angles C4'-P-C4' energy: -111.362 flat angles P-C4'-P energy: -73.984 tors. eta vs tors. theta energy: -175.352 Dist. restrs. and SS energy: 6.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -1627.560594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1627.560594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1641.457971 (E_RNA) where: Base-Base interactions energy: -1144.869 where: short stacking energy: -446.525 Base-Backbone interact. energy: -0.952 local terms energy: -495.637225 where: bonds (distance) C4'-P energy: -86.682 bonds (distance) P-C4' energy: -96.422 flat angles C4'-P-C4' energy: -101.286 flat angles P-C4'-P energy: -68.417 tors. eta vs tors. theta energy: -142.830 Dist. restrs. and SS energy: 13.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -1559.952951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1559.952951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1573.525738 (E_RNA) where: Base-Base interactions energy: -1121.616 where: short stacking energy: -460.805 Base-Backbone interact. energy: 1.019 local terms energy: -452.928754 where: bonds (distance) C4'-P energy: -86.762 bonds (distance) P-C4' energy: -86.648 flat angles C4'-P-C4' energy: -95.879 flat angles P-C4'-P energy: -45.135 tors. eta vs tors. theta energy: -138.505 Dist. restrs. and SS energy: 13.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -2073.068888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.068888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.674056 (E_RNA) where: Base-Base interactions energy: -1462.328 where: short stacking energy: -608.450 Base-Backbone interact. energy: 0.983 local terms energy: -620.328216 where: bonds (distance) C4'-P energy: -117.872 bonds (distance) P-C4' energy: -105.563 flat angles C4'-P-C4' energy: -128.034 flat angles P-C4'-P energy: -82.678 tors. eta vs tors. theta energy: -186.181 Dist. restrs. and SS energy: 8.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -2052.046545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.046545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.972803 (E_RNA) where: Base-Base interactions energy: -1450.226 where: short stacking energy: -609.507 Base-Backbone interact. energy: -1.926 local terms energy: -604.821151 where: bonds (distance) C4'-P energy: -104.243 bonds (distance) P-C4' energy: -102.395 flat angles C4'-P-C4' energy: -127.668 flat angles P-C4'-P energy: -84.249 tors. eta vs tors. theta energy: -186.265 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: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -2008.381301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.381301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.697921 (E_RNA) where: Base-Base interactions energy: -1436.752 where: short stacking energy: -590.185 Base-Backbone interact. energy: -0.863 local terms energy: -576.083513 where: bonds (distance) C4'-P energy: -93.137 bonds (distance) P-C4' energy: -92.400 flat angles C4'-P-C4' energy: -122.875 flat angles P-C4'-P energy: -85.638 tors. eta vs tors. theta energy: -182.033 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1984.751700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.751700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.521162 (E_RNA) where: Base-Base interactions energy: -1422.817 where: short stacking energy: -592.913 Base-Backbone interact. energy: 0.053 local terms energy: -566.757094 where: bonds (distance) C4'-P energy: -90.474 bonds (distance) P-C4' energy: -90.831 flat angles C4'-P-C4' energy: -126.322 flat angles P-C4'-P energy: -77.552 tors. eta vs tors. theta energy: -181.579 Dist. restrs. and SS energy: 4.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -1883.759107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.759107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.738639 (E_RNA) where: Base-Base interactions energy: -1350.193 where: short stacking energy: -545.660 Base-Backbone interact. energy: 0.564 local terms energy: -539.109370 where: bonds (distance) C4'-P energy: -84.768 bonds (distance) P-C4' energy: -83.917 flat angles C4'-P-C4' energy: -115.342 flat angles P-C4'-P energy: -87.033 tors. eta vs tors. theta energy: -168.049 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1893.836573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.836573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.838009 (E_RNA) where: Base-Base interactions energy: -1351.354 where: short stacking energy: -570.024 Base-Backbone interact. energy: -0.657 local terms energy: -545.827007 where: bonds (distance) C4'-P energy: -88.933 bonds (distance) P-C4' energy: -96.239 flat angles C4'-P-C4' energy: -107.932 flat angles P-C4'-P energy: -76.980 tors. eta vs tors. theta energy: -175.742 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -1860.359799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.359799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.980671 (E_RNA) where: Base-Base interactions energy: -1341.084 where: short stacking energy: -524.105 Base-Backbone interact. energy: -0.103 local terms energy: -524.793098 where: bonds (distance) C4'-P energy: -86.591 bonds (distance) P-C4' energy: -80.341 flat angles C4'-P-C4' energy: -114.143 flat angles P-C4'-P energy: -70.034 tors. eta vs tors. theta energy: -173.684 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -1796.306104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.306104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.680144 (E_RNA) where: Base-Base interactions energy: -1253.706 where: short stacking energy: -519.360 Base-Backbone interact. energy: -0.475 local terms energy: -549.499410 where: bonds (distance) C4'-P energy: -85.121 bonds (distance) P-C4' energy: -99.450 flat angles C4'-P-C4' energy: -115.110 flat angles P-C4'-P energy: -73.455 tors. eta vs tors. theta energy: -176.363 Dist. restrs. and SS energy: 7.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -1651.342239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.342239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.837818 (E_RNA) where: Base-Base interactions energy: -1193.811 where: short stacking energy: -481.643 Base-Backbone interact. energy: 2.811 local terms energy: -470.836938 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -85.659 flat angles C4'-P-C4' energy: -103.505 flat angles P-C4'-P energy: -59.488 tors. eta vs tors. theta energy: -151.703 Dist. restrs. and SS energy: 10.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -1609.586777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.586777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.365617 (E_RNA) where: Base-Base interactions energy: -1177.142 where: short stacking energy: -443.555 Base-Backbone interact. energy: -0.882 local terms energy: -449.341410 where: bonds (distance) C4'-P energy: -68.009 bonds (distance) P-C4' energy: -101.646 flat angles C4'-P-C4' energy: -83.714 flat angles P-C4'-P energy: -49.521 tors. eta vs tors. theta energy: -146.451 Dist. restrs. and SS energy: 17.779 (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: 4 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -2097.653879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.653879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.508395 (E_RNA) where: Base-Base interactions energy: -1503.196 where: short stacking energy: -610.527 Base-Backbone interact. energy: -1.309 local terms energy: -604.004051 where: bonds (distance) C4'-P energy: -106.122 bonds (distance) P-C4' energy: -92.815 flat angles C4'-P-C4' energy: -131.414 flat angles P-C4'-P energy: -83.782 tors. eta vs tors. theta energy: -189.871 Dist. restrs. and SS energy: 10.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -2046.729158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.729158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.381454 (E_RNA) where: Base-Base interactions energy: -1455.784 where: short stacking energy: -610.420 Base-Backbone interact. energy: -0.689 local terms energy: -593.908742 where: bonds (distance) C4'-P energy: -98.848 bonds (distance) P-C4' energy: -94.631 flat angles C4'-P-C4' energy: -127.434 flat angles P-C4'-P energy: -87.492 tors. eta vs tors. theta energy: -185.505 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -2020.285806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.285806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.338434 (E_RNA) where: Base-Base interactions energy: -1440.571 where: short stacking energy: -590.420 Base-Backbone interact. energy: -0.287 local terms energy: -585.480918 where: bonds (distance) C4'-P energy: -103.028 bonds (distance) P-C4' energy: -102.871 flat angles C4'-P-C4' energy: -113.774 flat angles P-C4'-P energy: -79.302 tors. eta vs tors. theta energy: -186.506 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1972.163715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.163715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.695290 (E_RNA) where: Base-Base interactions energy: -1416.150 where: short stacking energy: -575.287 Base-Backbone interact. energy: -0.486 local terms energy: -560.059257 where: bonds (distance) C4'-P energy: -94.156 bonds (distance) P-C4' energy: -97.988 flat angles C4'-P-C4' energy: -113.714 flat angles P-C4'-P energy: -80.291 tors. eta vs tors. theta energy: -173.910 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1930.911762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.911762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.365432 (E_RNA) where: Base-Base interactions energy: -1373.681 where: short stacking energy: -549.770 Base-Backbone interact. energy: 1.081 local terms energy: -562.765607 where: bonds (distance) C4'-P energy: -94.856 bonds (distance) P-C4' energy: -96.574 flat angles C4'-P-C4' energy: -119.391 flat angles P-C4'-P energy: -75.388 tors. eta vs tors. theta energy: -176.557 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1903.577874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.577874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.492680 (E_RNA) where: Base-Base interactions energy: -1349.837 where: short stacking energy: -554.364 Base-Backbone interact. energy: 2.110 local terms energy: -560.766128 where: bonds (distance) C4'-P energy: -82.713 bonds (distance) P-C4' energy: -90.988 flat angles C4'-P-C4' energy: -127.092 flat angles P-C4'-P energy: -77.939 tors. eta vs tors. theta energy: -182.035 Dist. restrs. and SS energy: 4.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -1788.343037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.343037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.350809 (E_RNA) where: Base-Base interactions energy: -1272.594 where: short stacking energy: -510.490 Base-Backbone interact. energy: -1.616 local terms energy: -522.141250 where: bonds (distance) C4'-P energy: -89.092 bonds (distance) P-C4' energy: -97.406 flat angles C4'-P-C4' energy: -105.247 flat angles P-C4'-P energy: -68.659 tors. eta vs tors. theta energy: -161.738 Dist. restrs. and SS energy: 8.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -1708.003828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.003828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.175603 (E_RNA) where: Base-Base interactions energy: -1241.877 where: short stacking energy: -491.220 Base-Backbone interact. energy: -0.457 local terms energy: -470.840775 where: bonds (distance) C4'-P energy: -60.854 bonds (distance) P-C4' energy: -96.033 flat angles C4'-P-C4' energy: -105.077 flat angles P-C4'-P energy: -61.869 tors. eta vs tors. theta energy: -147.008 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -1739.203139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.203139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.629356 (E_RNA) where: Base-Base interactions energy: -1259.934 where: short stacking energy: -508.606 Base-Backbone interact. energy: 2.425 local terms energy: -488.119596 where: bonds (distance) C4'-P energy: -72.164 bonds (distance) P-C4' energy: -82.798 flat angles C4'-P-C4' energy: -116.819 flat angles P-C4'-P energy: -58.662 tors. eta vs tors. theta energy: -157.675 Dist. restrs. and SS energy: 6.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -1570.730266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1570.730266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.202357 (E_RNA) where: Base-Base interactions energy: -1135.034 where: short stacking energy: -441.264 Base-Backbone interact. energy: -2.045 local terms energy: -448.123143 where: bonds (distance) C4'-P energy: -75.844 bonds (distance) P-C4' energy: -80.781 flat angles C4'-P-C4' energy: -92.801 flat angles P-C4'-P energy: -63.307 tors. eta vs tors. theta energy: -135.390 Dist. restrs. and SS energy: 14.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -2087.159028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.159028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.509870 (E_RNA) where: Base-Base interactions energy: -1474.802 where: short stacking energy: -630.977 Base-Backbone interact. energy: -0.037 local terms energy: -618.670498 where: bonds (distance) C4'-P energy: -107.249 bonds (distance) P-C4' energy: -101.483 flat angles C4'-P-C4' energy: -134.702 flat angles P-C4'-P energy: -82.448 tors. eta vs tors. theta energy: -192.789 Dist. restrs. and SS energy: 6.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -2067.565904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.565904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.698420 (E_RNA) where: Base-Base interactions energy: -1490.886 where: short stacking energy: -618.066 Base-Backbone interact. energy: -1.112 local terms energy: -583.700447 where: bonds (distance) C4'-P energy: -93.588 bonds (distance) P-C4' energy: -96.523 flat angles C4'-P-C4' energy: -114.754 flat angles P-C4'-P energy: -92.263 tors. eta vs tors. theta energy: -186.572 Dist. restrs. and SS energy: 8.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -2012.550443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2012.550443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2017.448903 (E_RNA) where: Base-Base interactions energy: -1427.959 where: short stacking energy: -589.573 Base-Backbone interact. energy: -0.335 local terms energy: -589.155116 where: bonds (distance) C4'-P energy: -96.084 bonds (distance) P-C4' energy: -88.099 flat angles C4'-P-C4' energy: -123.587 flat angles P-C4'-P energy: -87.863 tors. eta vs tors. theta energy: -193.522 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1959.529588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.529588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.069902 (E_RNA) where: Base-Base interactions energy: -1400.518 where: short stacking energy: -591.411 Base-Backbone interact. energy: -0.918 local terms energy: -562.634212 where: bonds (distance) C4'-P energy: -93.266 bonds (distance) P-C4' energy: -87.131 flat angles C4'-P-C4' energy: -121.856 flat angles P-C4'-P energy: -77.290 tors. eta vs tors. theta energy: -183.091 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1928.567915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.567915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.116684 (E_RNA) where: Base-Base interactions energy: -1376.939 where: short stacking energy: -553.914 Base-Backbone interact. energy: -1.253 local terms energy: -554.925365 where: bonds (distance) C4'-P energy: -83.604 bonds (distance) P-C4' energy: -100.753 flat angles C4'-P-C4' energy: -116.494 flat angles P-C4'-P energy: -69.608 tors. eta vs tors. theta energy: -184.466 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1885.678326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.678326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.581794 (E_RNA) where: Base-Base interactions energy: -1366.888 where: short stacking energy: -550.452 Base-Backbone interact. energy: 0.361 local terms energy: -524.054461 where: bonds (distance) C4'-P energy: -86.505 bonds (distance) P-C4' energy: -76.403 flat angles C4'-P-C4' energy: -112.772 flat angles P-C4'-P energy: -79.507 tors. eta vs tors. theta energy: -168.867 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: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -1819.272616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.272616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.692646 (E_RNA) where: Base-Base interactions energy: -1292.697 where: short stacking energy: -523.327 Base-Backbone interact. energy: -1.343 local terms energy: -530.652560 where: bonds (distance) C4'-P energy: -88.670 bonds (distance) P-C4' energy: -95.992 flat angles C4'-P-C4' energy: -96.405 flat angles P-C4'-P energy: -84.043 tors. eta vs tors. theta energy: -165.542 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -1681.215745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.215745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.276118 (E_RNA) where: Base-Base interactions energy: -1246.545 where: short stacking energy: -497.480 Base-Backbone interact. energy: 0.053 local terms energy: -446.783941 where: bonds (distance) C4'-P energy: -88.720 bonds (distance) P-C4' energy: -52.813 flat angles C4'-P-C4' energy: -99.962 flat angles P-C4'-P energy: -62.433 tors. eta vs tors. theta energy: -142.856 Dist. restrs. and SS energy: 12.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -1707.862728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.862728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.984338 (E_RNA) where: Base-Base interactions energy: -1212.080 where: short stacking energy: -489.710 Base-Backbone interact. energy: -0.444 local terms energy: -503.460695 where: bonds (distance) C4'-P energy: -89.386 bonds (distance) P-C4' energy: -85.724 flat angles C4'-P-C4' energy: -110.278 flat angles P-C4'-P energy: -63.953 tors. eta vs tors. theta energy: -154.118 Dist. restrs. and SS energy: 8.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -1617.224882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.224882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.385428 (E_RNA) where: Base-Base interactions energy: -1149.601 where: short stacking energy: -454.383 Base-Backbone interact. energy: 0.065 local terms energy: -481.850192 where: bonds (distance) C4'-P energy: -104.749 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -96.780 flat angles P-C4'-P energy: -67.968 tors. eta vs tors. theta energy: -147.750 Dist. restrs. and SS energy: 14.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -2093.193585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.193585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.168402 (E_RNA) where: Base-Base interactions energy: -1466.655 where: short stacking energy: -618.417 Base-Backbone interact. energy: -0.940 local terms energy: -631.573350 where: bonds (distance) C4'-P energy: -109.913 bonds (distance) P-C4' energy: -95.847 flat angles C4'-P-C4' energy: -130.741 flat angles P-C4'-P energy: -101.584 tors. eta vs tors. theta energy: -193.488 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -2074.582841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.582841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.242231 (E_RNA) where: Base-Base interactions energy: -1483.043 where: short stacking energy: -597.499 Base-Backbone interact. energy: -2.366 local terms energy: -597.833533 where: bonds (distance) C4'-P energy: -96.953 bonds (distance) P-C4' energy: -104.166 flat angles C4'-P-C4' energy: -121.828 flat angles P-C4'-P energy: -85.427 tors. eta vs tors. theta energy: -189.460 Dist. restrs. and SS energy: 8.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -2037.439771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.439771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.172701 (E_RNA) where: Base-Base interactions energy: -1442.310 where: short stacking energy: -596.136 Base-Backbone interact. energy: -0.457 local terms energy: -598.405800 where: bonds (distance) C4'-P energy: -99.274 bonds (distance) P-C4' energy: -95.189 flat angles C4'-P-C4' energy: -129.243 flat angles P-C4'-P energy: -93.815 tors. eta vs tors. theta energy: -180.886 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1945.115098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.115098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.740915 (E_RNA) where: Base-Base interactions energy: -1400.728 where: short stacking energy: -575.045 Base-Backbone interact. energy: -0.312 local terms energy: -549.700872 where: bonds (distance) C4'-P energy: -87.283 bonds (distance) P-C4' energy: -90.508 flat angles C4'-P-C4' energy: -111.805 flat angles P-C4'-P energy: -81.109 tors. eta vs tors. theta energy: -178.996 Dist. restrs. and SS energy: 5.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1919.243842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.243842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.283275 (E_RNA) where: Base-Base interactions energy: -1363.076 where: short stacking energy: -532.877 Base-Backbone interact. energy: 0.026 local terms energy: -561.233574 where: bonds (distance) C4'-P energy: -87.667 bonds (distance) P-C4' energy: -98.969 flat angles C4'-P-C4' energy: -108.202 flat angles P-C4'-P energy: -89.718 tors. eta vs tors. theta energy: -176.678 Dist. restrs. and SS energy: 5.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1909.866300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.866300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.437696 (E_RNA) where: Base-Base interactions energy: -1353.117 where: short stacking energy: -542.059 Base-Backbone interact. energy: -1.807 local terms energy: -561.514143 where: bonds (distance) C4'-P energy: -98.873 bonds (distance) P-C4' energy: -91.736 flat angles C4'-P-C4' energy: -117.641 flat angles P-C4'-P energy: -78.632 tors. eta vs tors. theta energy: -174.632 Dist. restrs. and SS energy: 6.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -1797.838145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.838145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.204447 (E_RNA) where: Base-Base interactions energy: -1281.095 where: short stacking energy: -524.443 Base-Backbone interact. energy: -1.386 local terms energy: -521.723167 where: bonds (distance) C4'-P energy: -80.046 bonds (distance) P-C4' energy: -92.400 flat angles C4'-P-C4' energy: -105.096 flat angles P-C4'-P energy: -67.511 tors. eta vs tors. theta energy: -176.670 Dist. restrs. and SS energy: 6.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -1752.325025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.325025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.319305 (E_RNA) where: Base-Base interactions energy: -1260.986 where: short stacking energy: -511.640 Base-Backbone interact. energy: -0.636 local terms energy: -501.697352 where: bonds (distance) C4'-P energy: -90.129 bonds (distance) P-C4' energy: -84.705 flat angles C4'-P-C4' energy: -100.208 flat angles P-C4'-P energy: -74.265 tors. eta vs tors. theta energy: -152.391 Dist. restrs. and SS energy: 10.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -1692.465562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1692.465562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.041640 (E_RNA) where: Base-Base interactions energy: -1196.118 where: short stacking energy: -484.476 Base-Backbone interact. energy: -0.298 local terms energy: -505.626407 where: bonds (distance) C4'-P energy: -88.239 bonds (distance) P-C4' energy: -81.881 flat angles C4'-P-C4' energy: -109.270 flat angles P-C4'-P energy: -71.969 tors. eta vs tors. theta energy: -154.268 Dist. restrs. and SS energy: 9.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -1594.810430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.810430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.114435 (E_RNA) where: Base-Base interactions energy: -1156.092 where: short stacking energy: -461.045 Base-Backbone interact. energy: 1.429 local terms energy: -451.451699 where: bonds (distance) C4'-P energy: -88.294 bonds (distance) P-C4' energy: -73.039 flat angles C4'-P-C4' energy: -92.496 flat angles P-C4'-P energy: -53.023 tors. eta vs tors. theta energy: -144.600 Dist. restrs. and SS energy: 11.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -2099.284405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.284405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.250064 (E_RNA) where: Base-Base interactions energy: -1477.043 where: short stacking energy: -596.800 Base-Backbone interact. energy: 0.711 local terms energy: -628.918523 where: bonds (distance) C4'-P energy: -105.877 bonds (distance) P-C4' energy: -119.780 flat angles C4'-P-C4' energy: -126.455 flat angles P-C4'-P energy: -86.869 tors. eta vs tors. theta energy: -189.938 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -2061.058253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.058253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.149852 (E_RNA) where: Base-Base interactions energy: -1459.284 where: short stacking energy: -608.431 Base-Backbone interact. energy: -0.714 local terms energy: -605.152108 where: bonds (distance) C4'-P energy: -105.839 bonds (distance) P-C4' energy: -106.432 flat angles C4'-P-C4' energy: -119.375 flat angles P-C4'-P energy: -82.170 tors. eta vs tors. theta energy: -191.335 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -2046.943591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.943591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.120965 (E_RNA) where: Base-Base interactions energy: -1470.816 where: short stacking energy: -609.022 Base-Backbone interact. energy: -0.799 local terms energy: -579.505381 where: bonds (distance) C4'-P energy: -85.563 bonds (distance) P-C4' energy: -92.036 flat angles C4'-P-C4' energy: -126.533 flat angles P-C4'-P energy: -81.969 tors. eta vs tors. theta energy: -193.405 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -1978.033903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.033903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.520658 (E_RNA) where: Base-Base interactions energy: -1402.753 where: short stacking energy: -571.863 Base-Backbone interact. energy: -1.205 local terms energy: -578.561787 where: bonds (distance) C4'-P energy: -94.105 bonds (distance) P-C4' energy: -95.454 flat angles C4'-P-C4' energy: -124.299 flat angles P-C4'-P energy: -86.543 tors. eta vs tors. theta energy: -178.161 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: 5, replica: 10 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1910.286396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.286396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1915.056951 (E_RNA) where: Base-Base interactions energy: -1351.322 where: short stacking energy: -555.236 Base-Backbone interact. energy: -0.597 local terms energy: -563.137503 where: bonds (distance) C4'-P energy: -90.533 bonds (distance) P-C4' energy: -106.070 flat angles C4'-P-C4' energy: -112.481 flat angles P-C4'-P energy: -74.885 tors. eta vs tors. theta energy: -179.168 Dist. restrs. and SS energy: 4.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1914.166971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.166971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.072814 (E_RNA) where: Base-Base interactions energy: -1367.033 where: short stacking energy: -557.234 Base-Backbone interact. energy: -1.618 local terms energy: -550.421685 where: bonds (distance) C4'-P energy: -90.887 bonds (distance) P-C4' energy: -85.651 flat angles C4'-P-C4' energy: -119.847 flat angles P-C4'-P energy: -79.191 tors. eta vs tors. theta energy: -174.844 Dist. restrs. and SS energy: 4.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1819.839931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.839931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1826.766291 (E_RNA) where: Base-Base interactions energy: -1287.238 where: short stacking energy: -546.256 Base-Backbone interact. energy: -0.113 local terms energy: -539.415815 where: bonds (distance) C4'-P energy: -95.067 bonds (distance) P-C4' energy: -87.971 flat angles C4'-P-C4' energy: -110.070 flat angles P-C4'-P energy: -84.640 tors. eta vs tors. theta energy: -161.667 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -1746.274658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.274658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.166178 (E_RNA) where: Base-Base interactions energy: -1257.054 where: short stacking energy: -511.561 Base-Backbone interact. energy: -0.610 local terms energy: -494.502315 where: bonds (distance) C4'-P energy: -85.119 bonds (distance) P-C4' energy: -84.299 flat angles C4'-P-C4' energy: -96.927 flat angles P-C4'-P energy: -73.989 tors. eta vs tors. theta energy: -154.168 Dist. restrs. and SS energy: 5.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -1671.203437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.203437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.728223 (E_RNA) where: Base-Base interactions energy: -1226.359 where: short stacking energy: -492.118 Base-Backbone interact. energy: -1.379 local terms energy: -454.990196 where: bonds (distance) C4'-P energy: -83.117 bonds (distance) P-C4' energy: -66.588 flat angles C4'-P-C4' energy: -103.440 flat angles P-C4'-P energy: -57.922 tors. eta vs tors. theta energy: -143.924 Dist. restrs. and SS energy: 11.525 (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: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -1682.558539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1682.558539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.054495 (E_RNA) where: Base-Base interactions energy: -1200.431 where: short stacking energy: -487.353 Base-Backbone interact. energy: 0.897 local terms energy: -494.519857 where: bonds (distance) C4'-P energy: -95.482 bonds (distance) P-C4' energy: -79.370 flat angles C4'-P-C4' energy: -95.223 flat angles P-C4'-P energy: -68.596 tors. eta vs tors. theta energy: -155.848 Dist. restrs. and SS energy: 11.496 (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: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -2110.239403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.239403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.468866 (E_RNA) where: Base-Base interactions energy: -1483.546 where: short stacking energy: -602.633 Base-Backbone interact. energy: 0.094 local terms energy: -633.016380 where: bonds (distance) C4'-P energy: -103.372 bonds (distance) P-C4' energy: -112.488 flat angles C4'-P-C4' energy: -132.614 flat angles P-C4'-P energy: -90.303 tors. eta vs tors. theta energy: -194.240 Dist. restrs. and SS energy: 6.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -2077.336121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.336121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.096730 (E_RNA) where: Base-Base interactions energy: -1454.131 where: short stacking energy: -610.539 Base-Backbone interact. energy: 2.384 local terms energy: -630.350393 where: bonds (distance) C4'-P energy: -108.122 bonds (distance) P-C4' energy: -102.474 flat angles C4'-P-C4' energy: -136.926 flat angles P-C4'-P energy: -95.102 tors. eta vs tors. theta energy: -187.727 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -2036.378345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.378345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.353100 (E_RNA) where: Base-Base interactions energy: -1450.258 where: short stacking energy: -603.694 Base-Backbone interact. energy: 1.810 local terms energy: -592.904520 where: bonds (distance) C4'-P energy: -91.634 bonds (distance) P-C4' energy: -91.642 flat angles C4'-P-C4' energy: -124.371 flat angles P-C4'-P energy: -95.598 tors. eta vs tors. theta energy: -189.659 Dist. restrs. and SS energy: 4.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1951.006045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.006045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.586028 (E_RNA) where: Base-Base interactions energy: -1376.359 where: short stacking energy: -555.085 Base-Backbone interact. energy: 1.155 local terms energy: -581.381179 where: bonds (distance) C4'-P energy: -99.752 bonds (distance) P-C4' energy: -102.042 flat angles C4'-P-C4' energy: -126.427 flat angles P-C4'-P energy: -85.438 tors. eta vs tors. theta energy: -167.723 Dist. restrs. and SS energy: 5.580 (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: 279 Temperature: 1.100000 Total energy: -1916.272102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.272102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.146944 (E_RNA) where: Base-Base interactions energy: -1388.269 where: short stacking energy: -556.653 Base-Backbone interact. energy: 1.620 local terms energy: -534.497868 where: bonds (distance) C4'-P energy: -88.234 bonds (distance) P-C4' energy: -82.927 flat angles C4'-P-C4' energy: -108.307 flat angles P-C4'-P energy: -79.644 tors. eta vs tors. theta energy: -175.385 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1927.617513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.617513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.496262 (E_RNA) where: Base-Base interactions energy: -1369.288 where: short stacking energy: -551.543 Base-Backbone interact. energy: 0.091 local terms energy: -564.298627 where: bonds (distance) C4'-P energy: -97.003 bonds (distance) P-C4' energy: -94.831 flat angles C4'-P-C4' energy: -123.397 flat angles P-C4'-P energy: -77.260 tors. eta vs tors. theta energy: -171.808 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -1801.012269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.012269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.750712 (E_RNA) where: Base-Base interactions energy: -1277.241 where: short stacking energy: -514.827 Base-Backbone interact. energy: 0.157 local terms energy: -531.667453 where: bonds (distance) C4'-P energy: -86.334 bonds (distance) P-C4' energy: -94.181 flat angles C4'-P-C4' energy: -111.763 flat angles P-C4'-P energy: -81.485 tors. eta vs tors. theta energy: -157.904 Dist. restrs. and SS energy: 7.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -1744.761415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.761415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.902507 (E_RNA) where: Base-Base interactions energy: -1239.982 where: short stacking energy: -487.743 Base-Backbone interact. energy: -1.304 local terms energy: -510.616574 where: bonds (distance) C4'-P energy: -73.319 bonds (distance) P-C4' energy: -96.395 flat angles C4'-P-C4' energy: -114.886 flat angles P-C4'-P energy: -62.203 tors. eta vs tors. theta energy: -163.814 Dist. restrs. and SS energy: 7.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -1699.312476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.312476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1707.483667 (E_RNA) where: Base-Base interactions energy: -1229.414 where: short stacking energy: -485.081 Base-Backbone interact. energy: -1.066 local terms energy: -477.003475 where: bonds (distance) C4'-P energy: -68.212 bonds (distance) P-C4' energy: -82.429 flat angles C4'-P-C4' energy: -100.481 flat angles P-C4'-P energy: -68.888 tors. eta vs tors. theta energy: -156.994 Dist. restrs. and SS energy: 8.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -1671.370334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1671.370334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.558182 (E_RNA) where: Base-Base interactions energy: -1215.230 where: short stacking energy: -487.787 Base-Backbone interact. energy: 0.242 local terms energy: -465.571008 where: bonds (distance) C4'-P energy: -57.955 bonds (distance) P-C4' energy: -66.184 flat angles C4'-P-C4' energy: -110.119 flat angles P-C4'-P energy: -73.013 tors. eta vs tors. theta energy: -158.300 Dist. restrs. and SS energy: 9.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -2118.169665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.169665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.010588 (E_RNA) where: Base-Base interactions energy: -1496.814 where: short stacking energy: -601.724 Base-Backbone interact. energy: -2.140 local terms energy: -625.056961 where: bonds (distance) C4'-P energy: -110.196 bonds (distance) P-C4' energy: -102.180 flat angles C4'-P-C4' energy: -128.768 flat angles P-C4'-P energy: -89.576 tors. eta vs tors. theta energy: -194.337 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -2057.586659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.586659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.766783 (E_RNA) where: Base-Base interactions energy: -1453.608 where: short stacking energy: -622.357 Base-Backbone interact. energy: -0.279 local terms energy: -609.878884 where: bonds (distance) C4'-P energy: -93.971 bonds (distance) P-C4' energy: -118.929 flat angles C4'-P-C4' energy: -127.274 flat angles P-C4'-P energy: -83.548 tors. eta vs tors. theta energy: -186.158 Dist. restrs. and SS energy: 6.180 (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: 9 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -2020.061556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.061556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.204219 (E_RNA) where: Base-Base interactions energy: -1433.864 where: short stacking energy: -590.955 Base-Backbone interact. energy: -1.577 local terms energy: -590.763844 where: bonds (distance) C4'-P energy: -103.304 bonds (distance) P-C4' energy: -92.969 flat angles C4'-P-C4' energy: -121.624 flat angles P-C4'-P energy: -84.946 tors. eta vs tors. theta energy: -187.921 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1950.992204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.992204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.945272 (E_RNA) where: Base-Base interactions energy: -1392.053 where: short stacking energy: -563.772 Base-Backbone interact. energy: -0.595 local terms energy: -562.297709 where: bonds (distance) C4'-P energy: -91.384 bonds (distance) P-C4' energy: -96.578 flat angles C4'-P-C4' energy: -114.938 flat angles P-C4'-P energy: -78.474 tors. eta vs tors. theta energy: -180.924 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1940.477259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.477259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.942998 (E_RNA) where: Base-Base interactions energy: -1394.374 where: short stacking energy: -552.583 Base-Backbone interact. energy: -1.162 local terms energy: -549.407255 where: bonds (distance) C4'-P energy: -96.104 bonds (distance) P-C4' energy: -91.283 flat angles C4'-P-C4' energy: -111.389 flat angles P-C4'-P energy: -74.776 tors. eta vs tors. theta energy: -175.855 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: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1867.837249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.837249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.673369 (E_RNA) where: Base-Base interactions energy: -1336.690 where: short stacking energy: -562.113 Base-Backbone interact. energy: -1.037 local terms energy: -535.946869 where: bonds (distance) C4'-P energy: -88.386 bonds (distance) P-C4' energy: -88.437 flat angles C4'-P-C4' energy: -113.087 flat angles P-C4'-P energy: -75.088 tors. eta vs tors. theta energy: -170.950 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: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -1845.079520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.079520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1853.164567 (E_RNA) where: Base-Base interactions energy: -1335.352 where: short stacking energy: -529.151 Base-Backbone interact. energy: 0.914 local terms energy: -518.726082 where: bonds (distance) C4'-P energy: -76.333 bonds (distance) P-C4' energy: -82.705 flat angles C4'-P-C4' energy: -113.365 flat angles P-C4'-P energy: -76.819 tors. eta vs tors. theta energy: -169.503 Dist. restrs. and SS energy: 8.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -1706.740696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.740696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.519806 (E_RNA) where: Base-Base interactions energy: -1249.992 where: short stacking energy: -508.604 Base-Backbone interact. energy: 1.058 local terms energy: -472.585780 where: bonds (distance) C4'-P energy: -93.446 bonds (distance) P-C4' energy: -67.913 flat angles C4'-P-C4' energy: -102.145 flat angles P-C4'-P energy: -63.292 tors. eta vs tors. theta energy: -145.791 Dist. restrs. and SS energy: 14.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -1663.744159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.744159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.153693 (E_RNA) where: Base-Base interactions energy: -1213.863 where: short stacking energy: -476.041 Base-Backbone interact. energy: -1.602 local terms energy: -460.688972 where: bonds (distance) C4'-P energy: -83.081 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -98.755 flat angles P-C4'-P energy: -62.576 tors. eta vs tors. theta energy: -152.006 Dist. restrs. and SS energy: 12.410 (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: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -1634.917852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.917852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.555202 (E_RNA) where: Base-Base interactions energy: -1201.041 where: short stacking energy: -486.490 Base-Backbone interact. energy: -1.165 local terms energy: -446.348779 where: bonds (distance) C4'-P energy: -73.659 bonds (distance) P-C4' energy: -72.192 flat angles C4'-P-C4' energy: -91.252 flat angles P-C4'-P energy: -72.355 tors. eta vs tors. theta energy: -136.890 Dist. restrs. and SS energy: 13.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -2125.964006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.964006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.492368 (E_RNA) where: Base-Base interactions energy: -1494.741 where: short stacking energy: -615.675 Base-Backbone interact. energy: -0.461 local terms energy: -637.289563 where: bonds (distance) C4'-P energy: -104.563 bonds (distance) P-C4' energy: -106.355 flat angles C4'-P-C4' energy: -134.769 flat angles P-C4'-P energy: -95.370 tors. eta vs tors. theta energy: -196.233 Dist. restrs. and SS energy: 6.528 (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: 9 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -2081.305618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2081.305618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.030831 (E_RNA) where: Base-Base interactions energy: -1455.527 where: short stacking energy: -609.228 Base-Backbone interact. energy: 1.510 local terms energy: -632.013592 where: bonds (distance) C4'-P energy: -112.054 bonds (distance) P-C4' energy: -109.468 flat angles C4'-P-C4' energy: -128.007 flat angles P-C4'-P energy: -88.117 tors. eta vs tors. theta energy: -194.368 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -2013.170816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.170816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.852419 (E_RNA) where: Base-Base interactions energy: -1425.946 where: short stacking energy: -589.378 Base-Backbone interact. energy: -0.633 local terms energy: -593.273482 where: bonds (distance) C4'-P energy: -88.112 bonds (distance) P-C4' energy: -108.143 flat angles C4'-P-C4' energy: -120.797 flat angles P-C4'-P energy: -84.782 tors. eta vs tors. theta energy: -191.440 Dist. restrs. and SS energy: 6.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1985.805673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.805673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.583589 (E_RNA) where: Base-Base interactions energy: -1415.719 where: short stacking energy: -580.513 Base-Backbone interact. energy: 0.432 local terms energy: -575.296552 where: bonds (distance) C4'-P energy: -104.452 bonds (distance) P-C4' energy: -94.633 flat angles C4'-P-C4' energy: -116.349 flat angles P-C4'-P energy: -72.967 tors. eta vs tors. theta energy: -186.895 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1913.425544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.425544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.408088 (E_RNA) where: Base-Base interactions energy: -1375.968 where: short stacking energy: -558.609 Base-Backbone interact. energy: -1.375 local terms energy: -540.064987 where: bonds (distance) C4'-P energy: -76.272 bonds (distance) P-C4' energy: -97.161 flat angles C4'-P-C4' energy: -108.421 flat angles P-C4'-P energy: -80.244 tors. eta vs tors. theta energy: -177.968 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: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1874.688418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.688418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.404607 (E_RNA) where: Base-Base interactions energy: -1336.711 where: short stacking energy: -530.869 Base-Backbone interact. energy: -0.233 local terms energy: -542.460507 where: bonds (distance) C4'-P energy: -94.620 bonds (distance) P-C4' energy: -84.583 flat angles C4'-P-C4' energy: -111.211 flat angles P-C4'-P energy: -74.402 tors. eta vs tors. theta energy: -177.645 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: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -1867.856313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.856313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.480025 (E_RNA) where: Base-Base interactions energy: -1332.193 where: short stacking energy: -535.009 Base-Backbone interact. energy: -0.897 local terms energy: -540.389276 where: bonds (distance) C4'-P energy: -82.867 bonds (distance) P-C4' energy: -94.588 flat angles C4'-P-C4' energy: -110.024 flat angles P-C4'-P energy: -77.486 tors. eta vs tors. theta energy: -175.424 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -1721.303604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.303604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.665383 (E_RNA) where: Base-Base interactions energy: -1253.970 where: short stacking energy: -495.578 Base-Backbone interact. energy: -1.558 local terms energy: -480.136918 where: bonds (distance) C4'-P energy: -91.371 bonds (distance) P-C4' energy: -68.401 flat angles C4'-P-C4' energy: -103.641 flat angles P-C4'-P energy: -64.757 tors. eta vs tors. theta energy: -151.967 Dist. restrs. and SS energy: 14.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -1681.808850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.808850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.572836 (E_RNA) where: Base-Base interactions energy: -1218.958 where: short stacking energy: -471.283 Base-Backbone interact. energy: -1.516 local terms energy: -472.099278 where: bonds (distance) C4'-P energy: -88.298 bonds (distance) P-C4' energy: -87.570 flat angles C4'-P-C4' energy: -99.645 flat angles P-C4'-P energy: -50.451 tors. eta vs tors. theta energy: -146.135 Dist. restrs. and SS energy: 10.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -1641.670511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.670511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.732469 (E_RNA) where: Base-Base interactions energy: -1220.221 where: short stacking energy: -480.965 Base-Backbone interact. energy: 0.136 local terms energy: -428.647939 where: bonds (distance) C4'-P energy: -68.018 bonds (distance) P-C4' energy: -75.316 flat angles C4'-P-C4' energy: -90.831 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -144.283 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -2116.035041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.035041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.213663 (E_RNA) where: Base-Base interactions energy: -1512.130 where: short stacking energy: -615.141 Base-Backbone interact. energy: 0.260 local terms energy: -612.343683 where: bonds (distance) C4'-P energy: -96.903 bonds (distance) P-C4' energy: -95.376 flat angles C4'-P-C4' energy: -132.317 flat angles P-C4'-P energy: -93.324 tors. eta vs tors. theta energy: -194.424 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -2070.355741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.355741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.285156 (E_RNA) where: Base-Base interactions energy: -1464.834 where: short stacking energy: -614.343 Base-Backbone interact. energy: 0.531 local terms energy: -610.982242 where: bonds (distance) C4'-P energy: -105.368 bonds (distance) P-C4' energy: -105.818 flat angles C4'-P-C4' energy: -121.594 flat angles P-C4'-P energy: -85.520 tors. eta vs tors. theta energy: -192.682 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -2015.037368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.037368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.586952 (E_RNA) where: Base-Base interactions energy: -1423.328 where: short stacking energy: -606.367 Base-Backbone interact. energy: -0.438 local terms energy: -596.820055 where: bonds (distance) C4'-P energy: -80.763 bonds (distance) P-C4' energy: -108.003 flat angles C4'-P-C4' energy: -125.486 flat angles P-C4'-P energy: -90.994 tors. eta vs tors. theta energy: -191.574 Dist. restrs. and SS energy: 5.550 (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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1992.490751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.490751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.035687 (E_RNA) where: Base-Base interactions energy: -1411.001 where: short stacking energy: -581.051 Base-Backbone interact. energy: 3.121 local terms energy: -589.155431 where: bonds (distance) C4'-P energy: -90.175 bonds (distance) P-C4' energy: -104.936 flat angles C4'-P-C4' energy: -121.935 flat angles P-C4'-P energy: -89.374 tors. eta vs tors. theta energy: -182.736 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1936.606607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.606607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.261778 (E_RNA) where: Base-Base interactions energy: -1383.441 where: short stacking energy: -570.094 Base-Backbone interact. energy: -1.730 local terms energy: -556.089941 where: bonds (distance) C4'-P energy: -81.338 bonds (distance) P-C4' energy: -98.472 flat angles C4'-P-C4' energy: -117.881 flat angles P-C4'-P energy: -77.743 tors. eta vs tors. theta energy: -180.657 Dist. restrs. and SS energy: 4.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1872.294203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.294203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.529358 (E_RNA) where: Base-Base interactions energy: -1334.029 where: short stacking energy: -523.744 Base-Backbone interact. energy: -0.816 local terms energy: -545.684386 where: bonds (distance) C4'-P energy: -101.260 bonds (distance) P-C4' energy: -86.952 flat angles C4'-P-C4' energy: -118.252 flat angles P-C4'-P energy: -65.613 tors. eta vs tors. theta energy: -173.606 Dist. restrs. and SS energy: 8.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -1816.468074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.468074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.561258 (E_RNA) where: Base-Base interactions energy: -1305.259 where: short stacking energy: -540.282 Base-Backbone interact. energy: -0.613 local terms energy: -516.689680 where: bonds (distance) C4'-P energy: -77.325 bonds (distance) P-C4' energy: -103.154 flat angles C4'-P-C4' energy: -106.532 flat angles P-C4'-P energy: -69.397 tors. eta vs tors. theta energy: -160.282 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -1702.771176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.771176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.712718 (E_RNA) where: Base-Base interactions energy: -1223.397 where: short stacking energy: -503.392 Base-Backbone interact. energy: 1.923 local terms energy: -491.239103 where: bonds (distance) C4'-P energy: -72.046 bonds (distance) P-C4' energy: -83.560 flat angles C4'-P-C4' energy: -110.130 flat angles P-C4'-P energy: -63.987 tors. eta vs tors. theta energy: -161.516 Dist. restrs. and SS energy: 9.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -1684.829359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.829359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.643315 (E_RNA) where: Base-Base interactions energy: -1227.967 where: short stacking energy: -481.361 Base-Backbone interact. energy: 0.304 local terms energy: -464.980910 where: bonds (distance) C4'-P energy: -72.718 bonds (distance) P-C4' energy: -88.176 flat angles C4'-P-C4' energy: -96.260 flat angles P-C4'-P energy: -59.663 tors. eta vs tors. theta energy: -148.164 Dist. restrs. and SS energy: 7.814 (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: 282 Temperature: 1.350000 Total energy: -1622.603240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.603240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.085723 (E_RNA) where: Base-Base interactions energy: -1188.531 where: short stacking energy: -490.284 Base-Backbone interact. energy: -2.890 local terms energy: -440.664331 where: bonds (distance) C4'-P energy: -72.487 bonds (distance) P-C4' energy: -67.435 flat angles C4'-P-C4' energy: -92.870 flat angles P-C4'-P energy: -56.549 tors. eta vs tors. theta energy: -151.323 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -2117.146776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.146776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.541583 (E_RNA) where: Base-Base interactions energy: -1513.282 where: short stacking energy: -597.990 Base-Backbone interact. energy: -0.368 local terms energy: -610.890975 where: bonds (distance) C4'-P energy: -104.491 bonds (distance) P-C4' energy: -110.577 flat angles C4'-P-C4' energy: -127.079 flat angles P-C4'-P energy: -80.748 tors. eta vs tors. theta energy: -187.996 Dist. restrs. and SS energy: 7.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -2088.867347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.867347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.542899 (E_RNA) where: Base-Base interactions energy: -1486.951 where: short stacking energy: -614.433 Base-Backbone interact. energy: -0.280 local terms energy: -605.312806 where: bonds (distance) C4'-P energy: -107.877 bonds (distance) P-C4' energy: -92.437 flat angles C4'-P-C4' energy: -120.513 flat angles P-C4'-P energy: -88.824 tors. eta vs tors. theta energy: -195.661 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -2031.060417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.060417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.598868 (E_RNA) where: Base-Base interactions energy: -1431.581 where: short stacking energy: -593.071 Base-Backbone interact. energy: 0.223 local terms energy: -603.240626 where: bonds (distance) C4'-P energy: -99.978 bonds (distance) P-C4' energy: -99.680 flat angles C4'-P-C4' energy: -125.508 flat angles P-C4'-P energy: -89.058 tors. eta vs tors. theta energy: -189.017 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1991.991877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.991877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.347406 (E_RNA) where: Base-Base interactions energy: -1407.748 where: short stacking energy: -587.931 Base-Backbone interact. energy: -0.715 local terms energy: -588.884216 where: bonds (distance) C4'-P energy: -108.301 bonds (distance) P-C4' energy: -87.220 flat angles C4'-P-C4' energy: -118.441 flat angles P-C4'-P energy: -86.075 tors. eta vs tors. theta energy: -188.847 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1946.543303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.543303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.099540 (E_RNA) where: Base-Base interactions energy: -1376.931 where: short stacking energy: -564.161 Base-Backbone interact. energy: -0.249 local terms energy: -573.919246 where: bonds (distance) C4'-P energy: -97.538 bonds (distance) P-C4' energy: -103.807 flat angles C4'-P-C4' energy: -115.947 flat angles P-C4'-P energy: -74.489 tors. eta vs tors. theta energy: -182.138 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: 6, replica: 1 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -1883.431192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.431192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.852511 (E_RNA) where: Base-Base interactions energy: -1360.282 where: short stacking energy: -554.479 Base-Backbone interact. energy: -0.780 local terms energy: -527.789986 where: bonds (distance) C4'-P energy: -87.975 bonds (distance) P-C4' energy: -99.811 flat angles C4'-P-C4' energy: -101.642 flat angles P-C4'-P energy: -66.058 tors. eta vs tors. theta energy: -172.304 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: 7, replica: 10 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1855.845040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.845040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.099600 (E_RNA) where: Base-Base interactions energy: -1324.262 where: short stacking energy: -533.515 Base-Backbone interact. energy: -2.263 local terms energy: -534.574437 where: bonds (distance) C4'-P energy: -85.951 bonds (distance) P-C4' energy: -95.365 flat angles C4'-P-C4' energy: -108.183 flat angles P-C4'-P energy: -73.144 tors. eta vs tors. theta energy: -171.931 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: 8, replica: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -1745.219499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.219499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.050236 (E_RNA) where: Base-Base interactions energy: -1255.995 where: short stacking energy: -511.028 Base-Backbone interact. energy: -1.586 local terms energy: -494.469244 where: bonds (distance) C4'-P energy: -79.195 bonds (distance) P-C4' energy: -92.261 flat angles C4'-P-C4' energy: -106.638 flat angles P-C4'-P energy: -56.321 tors. eta vs tors. theta energy: -160.055 Dist. restrs. and SS energy: 6.831 (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: 6 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -1691.573258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.573258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.227899 (E_RNA) where: Base-Base interactions energy: -1206.203 where: short stacking energy: -490.051 Base-Backbone interact. energy: -0.304 local terms energy: -492.720302 where: bonds (distance) C4'-P energy: -82.254 bonds (distance) P-C4' energy: -93.265 flat angles C4'-P-C4' energy: -106.596 flat angles P-C4'-P energy: -62.341 tors. eta vs tors. theta energy: -148.265 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: 10, replica: 7 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -1647.904812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.904812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.901840 (E_RNA) where: Base-Base interactions energy: -1183.692 where: short stacking energy: -484.263 Base-Backbone interact. energy: -0.837 local terms energy: -479.372898 where: bonds (distance) C4'-P energy: -93.022 bonds (distance) P-C4' energy: -79.073 flat angles C4'-P-C4' energy: -92.858 flat angles P-C4'-P energy: -64.493 tors. eta vs tors. theta energy: -149.926 Dist. restrs. and SS energy: 15.997 (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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -2126.667554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.667554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2134.347953 (E_RNA) where: Base-Base interactions energy: -1515.639 where: short stacking energy: -615.690 Base-Backbone interact. energy: -0.921 local terms energy: -617.787863 where: bonds (distance) C4'-P energy: -100.376 bonds (distance) P-C4' energy: -107.059 flat angles C4'-P-C4' energy: -129.258 flat angles P-C4'-P energy: -88.090 tors. eta vs tors. theta energy: -193.005 Dist. restrs. and SS energy: 7.680 (S_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: 284 Temperature: 0.950000 Total energy: -2068.539536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.539536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.352862 (E_RNA) where: Base-Base interactions energy: -1466.634 where: short stacking energy: -596.849 Base-Backbone interact. energy: -1.256 local terms energy: -604.462971 where: bonds (distance) C4'-P energy: -107.827 bonds (distance) P-C4' energy: -96.234 flat angles C4'-P-C4' energy: -120.735 flat angles P-C4'-P energy: -87.888 tors. eta vs tors. theta energy: -191.780 Dist. restrs. and SS energy: 3.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -2003.803079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.803079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.974609 (E_RNA) where: Base-Base interactions energy: -1445.300 where: short stacking energy: -595.818 Base-Backbone interact. energy: -0.096 local terms energy: -563.578584 where: bonds (distance) C4'-P energy: -99.510 bonds (distance) P-C4' energy: -93.489 flat angles C4'-P-C4' energy: -116.898 flat angles P-C4'-P energy: -67.149 tors. eta vs tors. theta energy: -186.534 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1987.250461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1987.250461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.656489 (E_RNA) where: Base-Base interactions energy: -1416.513 where: short stacking energy: -573.767 Base-Backbone interact. energy: -0.776 local terms energy: -574.367704 where: bonds (distance) C4'-P energy: -89.956 bonds (distance) P-C4' energy: -108.957 flat angles C4'-P-C4' energy: -122.789 flat angles P-C4'-P energy: -73.737 tors. eta vs tors. theta energy: -178.929 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1933.410743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.410743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.143414 (E_RNA) where: Base-Base interactions energy: -1387.030 where: short stacking energy: -581.759 Base-Backbone interact. energy: -0.532 local terms energy: -551.582297 where: bonds (distance) C4'-P energy: -71.686 bonds (distance) P-C4' energy: -98.235 flat angles C4'-P-C4' energy: -119.564 flat angles P-C4'-P energy: -74.109 tors. eta vs tors. theta energy: -187.988 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -1884.852897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.852897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.150217 (E_RNA) where: Base-Base interactions energy: -1362.939 where: short stacking energy: -556.272 Base-Backbone interact. energy: -0.281 local terms energy: -527.929637 where: bonds (distance) C4'-P energy: -80.058 bonds (distance) P-C4' energy: -74.910 flat angles C4'-P-C4' energy: -116.423 flat angles P-C4'-P energy: -77.331 tors. eta vs tors. theta energy: -179.207 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -1880.229351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1880.229351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.352145 (E_RNA) where: Base-Base interactions energy: -1349.125 where: short stacking energy: -537.009 Base-Backbone interact. energy: -0.725 local terms energy: -535.502984 where: bonds (distance) C4'-P energy: -80.885 bonds (distance) P-C4' energy: -93.169 flat angles C4'-P-C4' energy: -109.596 flat angles P-C4'-P energy: -73.774 tors. eta vs tors. theta energy: -178.079 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -1702.409495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.409495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.196468 (E_RNA) where: Base-Base interactions energy: -1229.001 where: short stacking energy: -494.105 Base-Backbone interact. energy: -1.311 local terms energy: -481.883722 where: bonds (distance) C4'-P energy: -77.475 bonds (distance) P-C4' energy: -83.738 flat angles C4'-P-C4' energy: -105.017 flat angles P-C4'-P energy: -56.879 tors. eta vs tors. theta energy: -158.776 Dist. restrs. and SS energy: 9.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -1712.996934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.996934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.774143 (E_RNA) where: Base-Base interactions energy: -1231.651 where: short stacking energy: -500.849 Base-Backbone interact. energy: -0.943 local terms energy: -492.180777 where: bonds (distance) C4'-P energy: -87.678 bonds (distance) P-C4' energy: -72.679 flat angles C4'-P-C4' energy: -98.689 flat angles P-C4'-P energy: -70.334 tors. eta vs tors. theta energy: -162.801 Dist. restrs. and SS energy: 11.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -1615.563930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.563930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.638201 (E_RNA) where: Base-Base interactions energy: -1159.545 where: short stacking energy: -441.196 Base-Backbone interact. energy: 1.499 local terms energy: -476.592446 where: bonds (distance) C4'-P energy: -80.111 bonds (distance) P-C4' energy: -83.225 flat angles C4'-P-C4' energy: -107.074 flat angles P-C4'-P energy: -57.357 tors. eta vs tors. theta energy: -148.826 Dist. restrs. and SS energy: 19.074 (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: 285 Temperature: 0.900000 Total energy: -2136.108434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.108434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2142.218394 (E_RNA) where: Base-Base interactions energy: -1520.579 where: short stacking energy: -610.921 Base-Backbone interact. energy: 0.011 local terms energy: -621.649450 where: bonds (distance) C4'-P energy: -96.172 bonds (distance) P-C4' energy: -114.216 flat angles C4'-P-C4' energy: -132.585 flat angles P-C4'-P energy: -87.673 tors. eta vs tors. theta energy: -191.003 Dist. restrs. and SS energy: 6.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -2054.328281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.328281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.633444 (E_RNA) where: Base-Base interactions energy: -1455.330 where: short stacking energy: -598.335 Base-Backbone interact. energy: -0.999 local terms energy: -603.304799 where: bonds (distance) C4'-P energy: -107.072 bonds (distance) P-C4' energy: -103.509 flat angles C4'-P-C4' energy: -120.964 flat angles P-C4'-P energy: -84.639 tors. eta vs tors. theta energy: -187.121 Dist. restrs. and SS energy: 5.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -2045.726763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.726763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.795026 (E_RNA) where: Base-Base interactions energy: -1441.575 where: short stacking energy: -578.598 Base-Backbone interact. energy: -1.821 local terms energy: -607.399328 where: bonds (distance) C4'-P energy: -103.174 bonds (distance) P-C4' energy: -92.275 flat angles C4'-P-C4' energy: -125.485 flat angles P-C4'-P energy: -91.416 tors. eta vs tors. theta energy: -195.050 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -1976.156422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.156422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.471360 (E_RNA) where: Base-Base interactions energy: -1406.480 where: short stacking energy: -581.722 Base-Backbone interact. energy: -1.626 local terms energy: -573.365997 where: bonds (distance) C4'-P energy: -91.906 bonds (distance) P-C4' energy: -104.181 flat angles C4'-P-C4' energy: -116.175 flat angles P-C4'-P energy: -76.090 tors. eta vs tors. theta energy: -185.015 Dist. restrs. and SS energy: 5.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1937.412231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.412231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.966478 (E_RNA) where: Base-Base interactions energy: -1392.525 where: short stacking energy: -573.508 Base-Backbone interact. energy: -0.845 local terms energy: -548.596467 where: bonds (distance) C4'-P energy: -83.654 bonds (distance) P-C4' energy: -95.981 flat angles C4'-P-C4' energy: -117.182 flat angles P-C4'-P energy: -73.595 tors. eta vs tors. theta energy: -178.185 Dist. restrs. and SS energy: 4.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1879.368550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.368550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.412348 (E_RNA) where: Base-Base interactions energy: -1347.565 where: short stacking energy: -564.505 Base-Backbone interact. energy: -1.166 local terms energy: -536.681304 where: bonds (distance) C4'-P energy: -79.138 bonds (distance) P-C4' energy: -87.089 flat angles C4'-P-C4' energy: -121.704 flat angles P-C4'-P energy: -72.320 tors. eta vs tors. theta energy: -176.431 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -1828.515570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1828.515570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.927230 (E_RNA) where: Base-Base interactions energy: -1312.566 where: short stacking energy: -533.221 Base-Backbone interact. energy: 1.252 local terms energy: -521.613602 where: bonds (distance) C4'-P energy: -84.092 bonds (distance) P-C4' energy: -74.643 flat angles C4'-P-C4' energy: -120.299 flat angles P-C4'-P energy: -73.168 tors. eta vs tors. theta energy: -169.411 Dist. restrs. and SS energy: 4.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -1752.921580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.921580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.231602 (E_RNA) where: Base-Base interactions energy: -1288.064 where: short stacking energy: -533.102 Base-Backbone interact. energy: -0.088 local terms energy: -474.080029 where: bonds (distance) C4'-P energy: -71.317 bonds (distance) P-C4' energy: -80.194 flat angles C4'-P-C4' energy: -95.891 flat angles P-C4'-P energy: -69.105 tors. eta vs tors. theta energy: -157.573 Dist. restrs. and SS energy: 9.310 (S_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: 285 Temperature: 1.300000 Total energy: -1669.933480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.933480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1677.845540 (E_RNA) where: Base-Base interactions energy: -1209.718 where: short stacking energy: -470.524 Base-Backbone interact. energy: 0.270 local terms energy: -468.398054 where: bonds (distance) C4'-P energy: -79.169 bonds (distance) P-C4' energy: -71.185 flat angles C4'-P-C4' energy: -102.124 flat angles P-C4'-P energy: -65.512 tors. eta vs tors. theta energy: -150.408 Dist. restrs. and SS energy: 7.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -1565.549669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1565.549669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1574.720980 (E_RNA) where: Base-Base interactions energy: -1142.397 where: short stacking energy: -427.648 Base-Backbone interact. energy: -1.043 local terms energy: -431.281850 where: bonds (distance) C4'-P energy: -82.641 bonds (distance) P-C4' energy: -66.711 flat angles C4'-P-C4' energy: -98.246 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: -135.342 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -2123.581982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.581982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2129.718938 (E_RNA) where: Base-Base interactions energy: -1495.520 where: short stacking energy: -604.020 Base-Backbone interact. energy: -1.278 local terms energy: -632.920188 where: bonds (distance) C4'-P energy: -112.882 bonds (distance) P-C4' energy: -103.144 flat angles C4'-P-C4' energy: -134.706 flat angles P-C4'-P energy: -91.899 tors. eta vs tors. theta energy: -190.289 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -2045.738202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.738202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.306484 (E_RNA) where: Base-Base interactions energy: -1480.322 where: short stacking energy: -594.507 Base-Backbone interact. energy: -1.931 local terms energy: -569.054316 where: bonds (distance) C4'-P energy: -92.724 bonds (distance) P-C4' energy: -90.251 flat angles C4'-P-C4' energy: -121.846 flat angles P-C4'-P energy: -82.933 tors. eta vs tors. theta energy: -181.301 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: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -2002.019407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.019407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.977723 (E_RNA) where: Base-Base interactions energy: -1433.457 where: short stacking energy: -563.741 Base-Backbone interact. energy: -0.484 local terms energy: -572.037022 where: bonds (distance) C4'-P energy: -88.142 bonds (distance) P-C4' energy: -103.532 flat angles C4'-P-C4' energy: -113.810 flat angles P-C4'-P energy: -81.255 tors. eta vs tors. theta energy: -185.298 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1984.550418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.550418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.450140 (E_RNA) where: Base-Base interactions energy: -1425.795 where: short stacking energy: -606.867 Base-Backbone interact. energy: -0.601 local terms energy: -563.054186 where: bonds (distance) C4'-P energy: -89.219 bonds (distance) P-C4' energy: -91.276 flat angles C4'-P-C4' energy: -111.483 flat angles P-C4'-P energy: -80.463 tors. eta vs tors. theta energy: -190.614 Dist. restrs. and SS energy: 4.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1916.777572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.777572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.619003 (E_RNA) where: Base-Base interactions energy: -1393.166 where: short stacking energy: -538.588 Base-Backbone interact. energy: -1.091 local terms energy: -527.361792 where: bonds (distance) C4'-P energy: -89.824 bonds (distance) P-C4' energy: -86.295 flat angles C4'-P-C4' energy: -108.019 flat angles P-C4'-P energy: -69.294 tors. eta vs tors. theta energy: -173.931 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -1926.338632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.338632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.970518 (E_RNA) where: Base-Base interactions energy: -1372.523 where: short stacking energy: -547.944 Base-Backbone interact. energy: -0.999 local terms energy: -558.449261 where: bonds (distance) C4'-P energy: -96.448 bonds (distance) P-C4' energy: -90.959 flat angles C4'-P-C4' energy: -114.326 flat angles P-C4'-P energy: -78.081 tors. eta vs tors. theta energy: -178.635 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: 7, replica: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -1840.443769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.443769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.002717 (E_RNA) where: Base-Base interactions energy: -1312.573 where: short stacking energy: -532.875 Base-Backbone interact. energy: 2.632 local terms energy: -535.061140 where: bonds (distance) C4'-P energy: -83.031 bonds (distance) P-C4' energy: -86.159 flat angles C4'-P-C4' energy: -117.349 flat angles P-C4'-P energy: -71.994 tors. eta vs tors. theta energy: -176.528 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -1731.825184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.825184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1743.023900 (E_RNA) where: Base-Base interactions energy: -1249.820 where: short stacking energy: -506.997 Base-Backbone interact. energy: -0.441 local terms energy: -492.762400 where: bonds (distance) C4'-P energy: -93.398 bonds (distance) P-C4' energy: -91.855 flat angles C4'-P-C4' energy: -94.602 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -156.452 Dist. restrs. and SS energy: 11.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -1702.148820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.148820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.142877 (E_RNA) where: Base-Base interactions energy: -1225.085 where: short stacking energy: -496.423 Base-Backbone interact. energy: -0.817 local terms energy: -484.240975 where: bonds (distance) C4'-P energy: -73.889 bonds (distance) P-C4' energy: -87.162 flat angles C4'-P-C4' energy: -110.569 flat angles P-C4'-P energy: -63.015 tors. eta vs tors. theta energy: -149.605 Dist. restrs. and SS energy: 7.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -1585.368898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1585.368898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.144999 (E_RNA) where: Base-Base interactions energy: -1140.756 where: short stacking energy: -437.006 Base-Backbone interact. energy: -0.123 local terms energy: -456.265707 where: bonds (distance) C4'-P energy: -64.833 bonds (distance) P-C4' energy: -91.995 flat angles C4'-P-C4' energy: -102.161 flat angles P-C4'-P energy: -63.858 tors. eta vs tors. theta energy: -133.419 Dist. restrs. and SS energy: 11.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -2130.656591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.656591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2137.229304 (E_RNA) where: Base-Base interactions energy: -1494.149 where: short stacking energy: -610.126 Base-Backbone interact. energy: -0.697 local terms energy: -642.382701 where: bonds (distance) C4'-P energy: -107.611 bonds (distance) P-C4' energy: -109.743 flat angles C4'-P-C4' energy: -134.664 flat angles P-C4'-P energy: -97.533 tors. eta vs tors. theta energy: -192.832 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -2056.106548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.106548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.259284 (E_RNA) where: Base-Base interactions energy: -1471.647 where: short stacking energy: -610.653 Base-Backbone interact. energy: -0.194 local terms energy: -590.418608 where: bonds (distance) C4'-P energy: -101.126 bonds (distance) P-C4' energy: -79.605 flat angles C4'-P-C4' energy: -128.180 flat angles P-C4'-P energy: -85.355 tors. eta vs tors. theta energy: -196.153 Dist. restrs. and SS energy: 6.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1993.442777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.442777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.012447 (E_RNA) where: Base-Base interactions energy: -1425.849 where: short stacking energy: -589.674 Base-Backbone interact. energy: -0.598 local terms energy: -572.565342 where: bonds (distance) C4'-P energy: -92.742 bonds (distance) P-C4' energy: -98.339 flat angles C4'-P-C4' energy: -121.839 flat angles P-C4'-P energy: -73.113 tors. eta vs tors. theta energy: -186.532 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1999.402205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.402205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.324419 (E_RNA) where: Base-Base interactions energy: -1415.440 where: short stacking energy: -590.771 Base-Backbone interact. energy: -0.840 local terms energy: -588.044620 where: bonds (distance) C4'-P energy: -104.080 bonds (distance) P-C4' energy: -109.148 flat angles C4'-P-C4' energy: -117.804 flat angles P-C4'-P energy: -70.598 tors. eta vs tors. theta energy: -186.414 Dist. restrs. and SS energy: 4.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1909.287102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.287102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.731641 (E_RNA) where: Base-Base interactions energy: -1366.894 where: short stacking energy: -578.047 Base-Backbone interact. energy: -0.169 local terms energy: -550.668590 where: bonds (distance) C4'-P energy: -93.764 bonds (distance) P-C4' energy: -82.713 flat angles C4'-P-C4' energy: -117.163 flat angles P-C4'-P energy: -82.635 tors. eta vs tors. theta energy: -174.394 Dist. restrs. and SS energy: 8.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1856.822319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.822319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.828718 (E_RNA) where: Base-Base interactions energy: -1310.578 where: short stacking energy: -505.649 Base-Backbone interact. energy: -0.460 local terms energy: -552.791049 where: bonds (distance) C4'-P energy: -99.517 bonds (distance) P-C4' energy: -96.958 flat angles C4'-P-C4' energy: -110.475 flat angles P-C4'-P energy: -81.248 tors. eta vs tors. theta energy: -164.593 Dist. restrs. and SS energy: 7.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -1879.227273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.227273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.929389 (E_RNA) where: Base-Base interactions energy: -1330.061 where: short stacking energy: -545.944 Base-Backbone interact. energy: 2.103 local terms energy: -559.971958 where: bonds (distance) C4'-P energy: -94.021 bonds (distance) P-C4' energy: -95.721 flat angles C4'-P-C4' energy: -121.120 flat angles P-C4'-P energy: -72.964 tors. eta vs tors. theta energy: -176.146 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -1749.762635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1749.762635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.842266 (E_RNA) where: Base-Base interactions energy: -1272.841 where: short stacking energy: -509.352 Base-Backbone interact. energy: -1.854 local terms energy: -481.147814 where: bonds (distance) C4'-P energy: -82.881 bonds (distance) P-C4' energy: -74.207 flat angles C4'-P-C4' energy: -106.266 flat angles P-C4'-P energy: -52.888 tors. eta vs tors. theta energy: -164.906 Dist. restrs. and SS energy: 6.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -1701.938803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.938803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.720830 (E_RNA) where: Base-Base interactions energy: -1257.149 where: short stacking energy: -502.136 Base-Backbone interact. energy: -1.724 local terms energy: -449.847443 where: bonds (distance) C4'-P energy: -59.977 bonds (distance) P-C4' energy: -76.095 flat angles C4'-P-C4' energy: -106.613 flat angles P-C4'-P energy: -49.100 tors. eta vs tors. theta energy: -158.062 Dist. restrs. and SS energy: 6.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -1576.485032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.485032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.613388 (E_RNA) where: Base-Base interactions energy: -1132.311 where: short stacking energy: -428.784 Base-Backbone interact. energy: -2.695 local terms energy: -459.607777 where: bonds (distance) C4'-P energy: -87.159 bonds (distance) P-C4' energy: -92.586 flat angles C4'-P-C4' energy: -92.032 flat angles P-C4'-P energy: -48.270 tors. eta vs tors. theta energy: -139.561 Dist. restrs. and SS energy: 18.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -2121.925827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.925827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.489609 (E_RNA) where: Base-Base interactions energy: -1500.496 where: short stacking energy: -604.116 Base-Backbone interact. energy: -1.401 local terms energy: -629.592617 where: bonds (distance) C4'-P energy: -114.997 bonds (distance) P-C4' energy: -105.862 flat angles C4'-P-C4' energy: -130.087 flat angles P-C4'-P energy: -89.305 tors. eta vs tors. theta energy: -189.342 Dist. restrs. and SS energy: 9.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -2046.136516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.136516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.091095 (E_RNA) where: Base-Base interactions energy: -1466.108 where: short stacking energy: -609.960 Base-Backbone interact. energy: -0.160 local terms energy: -585.823357 where: bonds (distance) C4'-P energy: -88.650 bonds (distance) P-C4' energy: -95.296 flat angles C4'-P-C4' energy: -131.002 flat angles P-C4'-P energy: -81.984 tors. eta vs tors. theta energy: -188.891 Dist. restrs. and SS energy: 5.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -2005.211015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.211015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.943210 (E_RNA) where: Base-Base interactions energy: -1445.890 where: short stacking energy: -600.305 Base-Backbone interact. energy: -0.243 local terms energy: -563.810906 where: bonds (distance) C4'-P energy: -89.917 bonds (distance) P-C4' energy: -98.980 flat angles C4'-P-C4' energy: -119.142 flat angles P-C4'-P energy: -73.572 tors. eta vs tors. theta energy: -182.200 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1962.183164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.183164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.013713 (E_RNA) where: Base-Base interactions energy: -1383.240 where: short stacking energy: -578.162 Base-Backbone interact. energy: -0.419 local terms energy: -585.354674 where: bonds (distance) C4'-P energy: -94.801 bonds (distance) P-C4' energy: -107.356 flat angles C4'-P-C4' energy: -122.286 flat angles P-C4'-P energy: -80.262 tors. eta vs tors. theta energy: -180.650 Dist. restrs. and SS energy: 6.831 (S_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: 288 Temperature: 1.100000 Total energy: -1899.173309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.173309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.556797 (E_RNA) where: Base-Base interactions energy: -1342.437 where: short stacking energy: -560.393 Base-Backbone interact. energy: -0.966 local terms energy: -563.153646 where: bonds (distance) C4'-P energy: -100.374 bonds (distance) P-C4' energy: -94.244 flat angles C4'-P-C4' energy: -121.835 flat angles P-C4'-P energy: -69.428 tors. eta vs tors. theta energy: -177.272 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -1862.263042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.263042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.587950 (E_RNA) where: Base-Base interactions energy: -1310.138 where: short stacking energy: -539.026 Base-Backbone interact. energy: 0.235 local terms energy: -557.684314 where: bonds (distance) C4'-P energy: -87.527 bonds (distance) P-C4' energy: -97.083 flat angles C4'-P-C4' energy: -120.979 flat angles P-C4'-P energy: -86.825 tors. eta vs tors. theta energy: -165.270 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1822.411246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.411246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.972963 (E_RNA) where: Base-Base interactions energy: -1292.953 where: short stacking energy: -524.946 Base-Backbone interact. energy: 0.583 local terms energy: -535.602686 where: bonds (distance) C4'-P energy: -93.463 bonds (distance) P-C4' energy: -89.659 flat angles C4'-P-C4' energy: -110.665 flat angles P-C4'-P energy: -76.853 tors. eta vs tors. theta energy: -164.963 Dist. restrs. and SS energy: 5.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -1774.015316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1774.015316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1783.972518 (E_RNA) where: Base-Base interactions energy: -1251.944 where: short stacking energy: -505.366 Base-Backbone interact. energy: 0.144 local terms energy: -532.172890 where: bonds (distance) C4'-P energy: -100.364 bonds (distance) P-C4' energy: -89.647 flat angles C4'-P-C4' energy: -113.017 flat angles P-C4'-P energy: -64.495 tors. eta vs tors. theta energy: -164.650 Dist. restrs. and SS energy: 9.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -1684.666006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.666006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.384100 (E_RNA) where: Base-Base interactions energy: -1226.916 where: short stacking energy: -488.285 Base-Backbone interact. energy: 1.086 local terms energy: -467.554741 where: bonds (distance) C4'-P energy: -80.367 bonds (distance) P-C4' energy: -84.849 flat angles C4'-P-C4' energy: -99.677 flat angles P-C4'-P energy: -53.337 tors. eta vs tors. theta energy: -149.325 Dist. restrs. and SS energy: 8.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -1547.133593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1547.133593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1565.065174 (E_RNA) where: Base-Base interactions energy: -1125.414 where: short stacking energy: -458.355 Base-Backbone interact. energy: 0.859 local terms energy: -440.510217 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -85.644 flat angles C4'-P-C4' energy: -94.960 flat angles P-C4'-P energy: -58.451 tors. eta vs tors. theta energy: -139.172 Dist. restrs. and SS energy: 17.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -2116.790693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.790693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.394766 (E_RNA) where: Base-Base interactions energy: -1501.265 where: short stacking energy: -603.715 Base-Backbone interact. energy: -0.651 local terms energy: -620.478732 where: bonds (distance) C4'-P energy: -105.966 bonds (distance) P-C4' energy: -105.344 flat angles C4'-P-C4' energy: -129.135 flat angles P-C4'-P energy: -91.270 tors. eta vs tors. theta energy: -188.764 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -2038.963038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.963038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.260416 (E_RNA) where: Base-Base interactions energy: -1443.418 where: short stacking energy: -593.478 Base-Backbone interact. energy: 1.574 local terms energy: -601.416615 where: bonds (distance) C4'-P energy: -101.757 bonds (distance) P-C4' energy: -101.268 flat angles C4'-P-C4' energy: -125.236 flat angles P-C4'-P energy: -88.040 tors. eta vs tors. theta energy: -185.116 Dist. restrs. and SS energy: 4.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -2061.726557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.726557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.252196 (E_RNA) where: Base-Base interactions energy: -1471.557 where: short stacking energy: -608.188 Base-Backbone interact. energy: -0.139 local terms energy: -594.556374 where: bonds (distance) C4'-P energy: -94.043 bonds (distance) P-C4' energy: -107.030 flat angles C4'-P-C4' energy: -125.299 flat angles P-C4'-P energy: -79.192 tors. eta vs tors. theta energy: -188.993 Dist. restrs. and SS energy: 4.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1980.927298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.927298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.777052 (E_RNA) where: Base-Base interactions energy: -1396.358 where: short stacking energy: -567.327 Base-Backbone interact. energy: -0.355 local terms energy: -590.063918 where: bonds (distance) C4'-P energy: -92.988 bonds (distance) P-C4' energy: -107.493 flat angles C4'-P-C4' energy: -119.986 flat angles P-C4'-P energy: -85.214 tors. eta vs tors. theta energy: -184.383 Dist. restrs. and SS energy: 5.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1915.248757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.248757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.231149 (E_RNA) where: Base-Base interactions energy: -1359.364 where: short stacking energy: -561.664 Base-Backbone interact. energy: -0.843 local terms energy: -560.024894 where: bonds (distance) C4'-P energy: -88.197 bonds (distance) P-C4' energy: -93.352 flat angles C4'-P-C4' energy: -110.413 flat angles P-C4'-P energy: -87.203 tors. eta vs tors. theta energy: -180.862 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -1879.335840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.335840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.964782 (E_RNA) where: Base-Base interactions energy: -1354.131 where: short stacking energy: -567.102 Base-Backbone interact. energy: -0.484 local terms energy: -528.350428 where: bonds (distance) C4'-P energy: -91.002 bonds (distance) P-C4' energy: -90.301 flat angles C4'-P-C4' energy: -102.433 flat angles P-C4'-P energy: -70.395 tors. eta vs tors. theta energy: -174.219 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1810.803906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.803906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.886333 (E_RNA) where: Base-Base interactions energy: -1306.756 where: short stacking energy: -529.216 Base-Backbone interact. energy: -0.276 local terms energy: -508.854192 where: bonds (distance) C4'-P energy: -69.265 bonds (distance) P-C4' energy: -99.550 flat angles C4'-P-C4' energy: -105.218 flat angles P-C4'-P energy: -57.779 tors. eta vs tors. theta energy: -177.041 Dist. restrs. and SS energy: 5.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -1741.508597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.508597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.826390 (E_RNA) where: Base-Base interactions energy: -1259.780 where: short stacking energy: -492.802 Base-Backbone interact. energy: -0.004 local terms energy: -490.042317 where: bonds (distance) C4'-P energy: -74.656 bonds (distance) P-C4' energy: -89.002 flat angles C4'-P-C4' energy: -100.756 flat angles P-C4'-P energy: -56.217 tors. eta vs tors. theta energy: -169.412 Dist. restrs. and SS energy: 8.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -1708.178661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.178661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.918532 (E_RNA) where: Base-Base interactions energy: -1220.350 where: short stacking energy: -472.597 Base-Backbone interact. energy: -1.401 local terms energy: -492.167370 where: bonds (distance) C4'-P energy: -86.207 bonds (distance) P-C4' energy: -95.116 flat angles C4'-P-C4' energy: -105.852 flat angles P-C4'-P energy: -59.134 tors. eta vs tors. theta energy: -145.859 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: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -1588.704433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.704433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.395414 (E_RNA) where: Base-Base interactions energy: -1160.222 where: short stacking energy: -440.900 Base-Backbone interact. energy: -0.841 local terms energy: -454.332704 where: bonds (distance) C4'-P energy: -73.084 bonds (distance) P-C4' energy: -79.604 flat angles C4'-P-C4' energy: -97.069 flat angles P-C4'-P energy: -59.527 tors. eta vs tors. theta energy: -145.049 Dist. restrs. and SS energy: 26.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -2108.085645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.085645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.567751 (E_RNA) where: Base-Base interactions energy: -1479.172 where: short stacking energy: -602.915 Base-Backbone interact. energy: -1.160 local terms energy: -635.235990 where: bonds (distance) C4'-P energy: -106.276 bonds (distance) P-C4' energy: -119.072 flat angles C4'-P-C4' energy: -126.051 flat angles P-C4'-P energy: -95.319 tors. eta vs tors. theta energy: -188.519 Dist. restrs. and SS energy: 7.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -2056.338606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.338606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.991328 (E_RNA) where: Base-Base interactions energy: -1459.567 where: short stacking energy: -598.838 Base-Backbone interact. energy: -1.400 local terms energy: -600.024774 where: bonds (distance) C4'-P energy: -105.436 bonds (distance) P-C4' energy: -92.320 flat angles C4'-P-C4' energy: -129.073 flat angles P-C4'-P energy: -83.857 tors. eta vs tors. theta energy: -189.340 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: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -2017.086080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.086080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.308500 (E_RNA) where: Base-Base interactions energy: -1455.979 where: short stacking energy: -590.197 Base-Backbone interact. energy: -0.934 local terms energy: -564.394896 where: bonds (distance) C4'-P energy: -90.051 bonds (distance) P-C4' energy: -79.684 flat angles C4'-P-C4' energy: -120.451 flat angles P-C4'-P energy: -87.414 tors. eta vs tors. theta energy: -186.794 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1998.551009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.551009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.307703 (E_RNA) where: Base-Base interactions energy: -1408.317 where: short stacking energy: -574.233 Base-Backbone interact. energy: -0.499 local terms energy: -594.491638 where: bonds (distance) C4'-P energy: -107.516 bonds (distance) P-C4' energy: -95.091 flat angles C4'-P-C4' energy: -123.761 flat angles P-C4'-P energy: -77.546 tors. eta vs tors. theta energy: -190.577 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1909.845167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.845167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.755605 (E_RNA) where: Base-Base interactions energy: -1371.643 where: short stacking energy: -571.799 Base-Backbone interact. energy: -1.088 local terms energy: -541.023877 where: bonds (distance) C4'-P energy: -74.479 bonds (distance) P-C4' energy: -102.977 flat angles C4'-P-C4' energy: -119.585 flat angles P-C4'-P energy: -69.535 tors. eta vs tors. theta energy: -174.448 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: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1878.445497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.445497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.878768 (E_RNA) where: Base-Base interactions energy: -1315.465 where: short stacking energy: -537.578 Base-Backbone interact. energy: -1.290 local terms energy: -566.123483 where: bonds (distance) C4'-P energy: -101.923 bonds (distance) P-C4' energy: -100.945 flat angles C4'-P-C4' energy: -125.239 flat angles P-C4'-P energy: -74.442 tors. eta vs tors. theta energy: -163.575 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -1800.742468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.742468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.120232 (E_RNA) where: Base-Base interactions energy: -1274.429 where: short stacking energy: -528.175 Base-Backbone interact. energy: -0.844 local terms energy: -532.847704 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -108.873 flat angles C4'-P-C4' energy: -106.045 flat angles P-C4'-P energy: -69.747 tors. eta vs tors. theta energy: -166.403 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -1727.427510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.427510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.991421 (E_RNA) where: Base-Base interactions energy: -1248.727 where: short stacking energy: -479.546 Base-Backbone interact. energy: -0.978 local terms energy: -482.286821 where: bonds (distance) C4'-P energy: -82.651 bonds (distance) P-C4' energy: -89.229 flat angles C4'-P-C4' energy: -93.535 flat angles P-C4'-P energy: -65.318 tors. eta vs tors. theta energy: -151.553 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -1718.741614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.741614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.692068 (E_RNA) where: Base-Base interactions energy: -1236.135 where: short stacking energy: -492.924 Base-Backbone interact. energy: 3.941 local terms energy: -493.498044 where: bonds (distance) C4'-P energy: -71.173 bonds (distance) P-C4' energy: -97.004 flat angles C4'-P-C4' energy: -100.879 flat angles P-C4'-P energy: -75.961 tors. eta vs tors. theta energy: -148.481 Dist. restrs. and SS energy: 6.950 (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: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -1608.873491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1608.873491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.952828 (E_RNA) where: Base-Base interactions energy: -1177.180 where: short stacking energy: -462.486 Base-Backbone interact. energy: 1.389 local terms energy: -451.161967 where: bonds (distance) C4'-P energy: -82.948 bonds (distance) P-C4' energy: -68.460 flat angles C4'-P-C4' energy: -82.657 flat angles P-C4'-P energy: -65.928 tors. eta vs tors. theta energy: -151.169 Dist. restrs. and SS energy: 18.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -2094.629131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.629131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.264616 (E_RNA) where: Base-Base interactions energy: -1487.026 where: short stacking energy: -608.593 Base-Backbone interact. energy: -1.412 local terms energy: -612.826585 where: bonds (distance) C4'-P energy: -103.662 bonds (distance) P-C4' energy: -102.275 flat angles C4'-P-C4' energy: -128.312 flat angles P-C4'-P energy: -92.102 tors. eta vs tors. theta energy: -186.476 Dist. restrs. and SS energy: 6.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -2058.846402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.846402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.514271 (E_RNA) where: Base-Base interactions energy: -1448.630 where: short stacking energy: -607.458 Base-Backbone interact. energy: -0.813 local terms energy: -615.071048 where: bonds (distance) C4'-P energy: -96.468 bonds (distance) P-C4' energy: -107.289 flat angles C4'-P-C4' energy: -127.703 flat angles P-C4'-P energy: -89.652 tors. eta vs tors. theta energy: -193.959 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -2027.818134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.818134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.486145 (E_RNA) where: Base-Base interactions energy: -1449.627 where: short stacking energy: -607.169 Base-Backbone interact. energy: -0.458 local terms energy: -582.401771 where: bonds (distance) C4'-P energy: -86.767 bonds (distance) P-C4' energy: -104.202 flat angles C4'-P-C4' energy: -121.519 flat angles P-C4'-P energy: -79.213 tors. eta vs tors. theta energy: -190.701 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: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1953.936987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.936987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.665524 (E_RNA) where: Base-Base interactions energy: -1391.469 where: short stacking energy: -579.246 Base-Backbone interact. energy: -2.112 local terms energy: -565.084916 where: bonds (distance) C4'-P energy: -100.964 bonds (distance) P-C4' energy: -91.249 flat angles C4'-P-C4' energy: -116.305 flat angles P-C4'-P energy: -79.607 tors. eta vs tors. theta energy: -176.959 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: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1920.691539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.691539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.955236 (E_RNA) where: Base-Base interactions energy: -1367.623 where: short stacking energy: -552.337 Base-Backbone interact. energy: 0.562 local terms energy: -558.894800 where: bonds (distance) C4'-P energy: -82.216 bonds (distance) P-C4' energy: -94.426 flat angles C4'-P-C4' energy: -122.897 flat angles P-C4'-P energy: -86.668 tors. eta vs tors. theta energy: -172.689 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -1843.356879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.356879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.208548 (E_RNA) where: Base-Base interactions energy: -1322.825 where: short stacking energy: -537.494 Base-Backbone interact. energy: -1.114 local terms energy: -525.270117 where: bonds (distance) C4'-P energy: -99.467 bonds (distance) P-C4' energy: -84.828 flat angles C4'-P-C4' energy: -111.017 flat angles P-C4'-P energy: -60.646 tors. eta vs tors. theta energy: -169.312 Dist. restrs. and SS energy: 5.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -1830.169681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.169681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1835.887608 (E_RNA) where: Base-Base interactions energy: -1305.686 where: short stacking energy: -510.893 Base-Backbone interact. energy: -0.223 local terms energy: -529.978714 where: bonds (distance) C4'-P energy: -90.766 bonds (distance) P-C4' energy: -93.295 flat angles C4'-P-C4' energy: -112.009 flat angles P-C4'-P energy: -66.331 tors. eta vs tors. theta energy: -167.578 Dist. restrs. and SS energy: 5.718 (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: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -1771.621214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.621214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.471606 (E_RNA) where: Base-Base interactions energy: -1287.338 where: short stacking energy: -515.048 Base-Backbone interact. energy: -0.956 local terms energy: -488.177134 where: bonds (distance) C4'-P energy: -86.418 bonds (distance) P-C4' energy: -76.178 flat angles C4'-P-C4' energy: -108.665 flat angles P-C4'-P energy: -48.589 tors. eta vs tors. theta energy: -168.327 Dist. restrs. and SS energy: 4.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -1731.469117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.469117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.729446 (E_RNA) where: Base-Base interactions energy: -1257.668 where: short stacking energy: -504.823 Base-Backbone interact. energy: -2.027 local terms energy: -477.034188 where: bonds (distance) C4'-P energy: -76.874 bonds (distance) P-C4' energy: -73.835 flat angles C4'-P-C4' energy: -109.828 flat angles P-C4'-P energy: -58.799 tors. eta vs tors. theta energy: -157.699 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -1563.850213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1563.850213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.363706 (E_RNA) where: Base-Base interactions energy: -1157.357 where: short stacking energy: -434.932 Base-Backbone interact. energy: -1.376 local terms energy: -420.630351 where: bonds (distance) C4'-P energy: -72.244 bonds (distance) P-C4' energy: -59.793 flat angles C4'-P-C4' energy: -102.628 flat angles P-C4'-P energy: -54.833 tors. eta vs tors. theta energy: -131.132 Dist. restrs. and SS energy: 15.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -2106.036394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.036394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.679522 (E_RNA) where: Base-Base interactions energy: -1494.790 where: short stacking energy: -607.258 Base-Backbone interact. energy: -0.914 local terms energy: -616.976379 where: bonds (distance) C4'-P energy: -97.039 bonds (distance) P-C4' energy: -113.827 flat angles C4'-P-C4' energy: -123.571 flat angles P-C4'-P energy: -89.672 tors. eta vs tors. theta energy: -192.867 Dist. restrs. and SS energy: 6.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -2052.008708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.008708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.583612 (E_RNA) where: Base-Base interactions energy: -1453.255 where: short stacking energy: -613.881 Base-Backbone interact. energy: -0.670 local terms energy: -603.658525 where: bonds (distance) C4'-P energy: -103.937 bonds (distance) P-C4' energy: -104.620 flat angles C4'-P-C4' energy: -120.366 flat angles P-C4'-P energy: -83.066 tors. eta vs tors. theta energy: -191.669 Dist. restrs. and SS energy: 5.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -2021.023912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.023912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.917700 (E_RNA) where: Base-Base interactions energy: -1457.402 where: short stacking energy: -595.122 Base-Backbone interact. energy: 0.935 local terms energy: -568.450567 where: bonds (distance) C4'-P energy: -98.118 bonds (distance) P-C4' energy: -92.852 flat angles C4'-P-C4' energy: -118.449 flat angles P-C4'-P energy: -77.491 tors. eta vs tors. theta energy: -181.541 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1974.108723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.108723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.492737 (E_RNA) where: Base-Base interactions energy: -1401.404 where: short stacking energy: -583.097 Base-Backbone interact. energy: 0.843 local terms energy: -577.931716 where: bonds (distance) C4'-P energy: -88.524 bonds (distance) P-C4' energy: -97.684 flat angles C4'-P-C4' energy: -124.151 flat angles P-C4'-P energy: -87.211 tors. eta vs tors. theta energy: -180.362 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1936.565775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.565775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.083733 (E_RNA) where: Base-Base interactions energy: -1385.656 where: short stacking energy: -568.290 Base-Backbone interact. energy: -1.090 local terms energy: -553.337692 where: bonds (distance) C4'-P energy: -89.619 bonds (distance) P-C4' energy: -96.746 flat angles C4'-P-C4' energy: -110.799 flat angles P-C4'-P energy: -75.020 tors. eta vs tors. theta energy: -181.154 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1850.982931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.982931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.117338 (E_RNA) where: Base-Base interactions energy: -1324.713 where: short stacking energy: -544.595 Base-Backbone interact. energy: 1.706 local terms energy: -533.110445 where: bonds (distance) C4'-P energy: -88.749 bonds (distance) P-C4' energy: -92.169 flat angles C4'-P-C4' energy: -109.044 flat angles P-C4'-P energy: -71.307 tors. eta vs tors. theta energy: -171.842 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -1817.077456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.077456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.185518 (E_RNA) where: Base-Base interactions energy: -1304.487 where: short stacking energy: -534.514 Base-Backbone interact. energy: 0.205 local terms energy: -517.903480 where: bonds (distance) C4'-P energy: -86.116 bonds (distance) P-C4' energy: -78.048 flat angles C4'-P-C4' energy: -108.577 flat angles P-C4'-P energy: -73.040 tors. eta vs tors. theta energy: -172.122 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: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -1783.163809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.163809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.952624 (E_RNA) where: Base-Base interactions energy: -1271.415 where: short stacking energy: -526.505 Base-Backbone interact. energy: 1.507 local terms energy: -520.044368 where: bonds (distance) C4'-P energy: -82.711 bonds (distance) P-C4' energy: -82.072 flat angles C4'-P-C4' energy: -121.429 flat angles P-C4'-P energy: -71.021 tors. eta vs tors. theta energy: -162.811 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -1693.227390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1693.227390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.399813 (E_RNA) where: Base-Base interactions energy: -1241.373 where: short stacking energy: -495.731 Base-Backbone interact. energy: 4.060 local terms energy: -463.086094 where: bonds (distance) C4'-P energy: -83.293 bonds (distance) P-C4' energy: -82.344 flat angles C4'-P-C4' energy: -88.399 flat angles P-C4'-P energy: -48.853 tors. eta vs tors. theta energy: -160.197 Dist. restrs. and SS energy: 7.172 (S_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: 292 Temperature: 1.350000 Total energy: -1610.675857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.675857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.206052 (E_RNA) where: Base-Base interactions energy: -1161.509 where: short stacking energy: -476.243 Base-Backbone interact. energy: -1.417 local terms energy: -466.279354 where: bonds (distance) C4'-P energy: -86.580 bonds (distance) P-C4' energy: -68.949 flat angles C4'-P-C4' energy: -101.692 flat angles P-C4'-P energy: -71.570 tors. eta vs tors. theta energy: -137.488 Dist. restrs. and SS energy: 18.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -2125.306565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.306565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2133.320324 (E_RNA) where: Base-Base interactions energy: -1499.744 where: short stacking energy: -614.720 Base-Backbone interact. energy: -0.026 local terms energy: -633.550540 where: bonds (distance) C4'-P energy: -117.920 bonds (distance) P-C4' energy: -112.188 flat angles C4'-P-C4' energy: -124.057 flat angles P-C4'-P energy: -85.913 tors. eta vs tors. theta energy: -193.473 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -2064.351412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.351412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.128268 (E_RNA) where: Base-Base interactions energy: -1477.859 where: short stacking energy: -620.031 Base-Backbone interact. energy: -0.253 local terms energy: -591.016619 where: bonds (distance) C4'-P energy: -94.782 bonds (distance) P-C4' energy: -88.035 flat angles C4'-P-C4' energy: -126.198 flat angles P-C4'-P energy: -89.689 tors. eta vs tors. theta energy: -192.312 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -2034.632004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.632004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.130379 (E_RNA) where: Base-Base interactions energy: -1442.329 where: short stacking energy: -591.101 Base-Backbone interact. energy: 0.053 local terms energy: -596.854789 where: bonds (distance) C4'-P energy: -105.781 bonds (distance) P-C4' energy: -113.359 flat angles C4'-P-C4' energy: -118.067 flat angles P-C4'-P energy: -84.881 tors. eta vs tors. theta energy: -174.766 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1946.945494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.945494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.279935 (E_RNA) where: Base-Base interactions energy: -1388.718 where: short stacking energy: -560.272 Base-Backbone interact. energy: -0.944 local terms energy: -563.618136 where: bonds (distance) C4'-P energy: -90.920 bonds (distance) P-C4' energy: -96.038 flat angles C4'-P-C4' energy: -119.224 flat angles P-C4'-P energy: -74.939 tors. eta vs tors. theta energy: -182.497 Dist. restrs. and SS energy: 6.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1916.180154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.180154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.131594 (E_RNA) where: Base-Base interactions energy: -1346.328 where: short stacking energy: -561.672 Base-Backbone interact. energy: -2.165 local terms energy: -572.638995 where: bonds (distance) C4'-P energy: -99.370 bonds (distance) P-C4' energy: -82.667 flat angles C4'-P-C4' energy: -125.121 flat angles P-C4'-P energy: -85.151 tors. eta vs tors. theta energy: -180.330 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1861.441827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.441827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.994921 (E_RNA) where: Base-Base interactions energy: -1342.741 where: short stacking energy: -559.458 Base-Backbone interact. energy: 3.491 local terms energy: -527.744952 where: bonds (distance) C4'-P energy: -72.410 bonds (distance) P-C4' energy: -88.828 flat angles C4'-P-C4' energy: -118.847 flat angles P-C4'-P energy: -78.025 tors. eta vs tors. theta energy: -169.634 Dist. restrs. and SS energy: 5.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1838.605219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.605219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.096944 (E_RNA) where: Base-Base interactions energy: -1311.742 where: short stacking energy: -531.107 Base-Backbone interact. energy: -1.071 local terms energy: -531.283869 where: bonds (distance) C4'-P energy: -81.714 bonds (distance) P-C4' energy: -101.605 flat angles C4'-P-C4' energy: -104.913 flat angles P-C4'-P energy: -83.690 tors. eta vs tors. theta energy: -159.362 Dist. restrs. and SS energy: 5.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -1824.556858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.556858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.303296 (E_RNA) where: Base-Base interactions energy: -1289.439 where: short stacking energy: -529.473 Base-Backbone interact. energy: -0.258 local terms energy: -539.606370 where: bonds (distance) C4'-P energy: -87.099 bonds (distance) P-C4' energy: -102.960 flat angles C4'-P-C4' energy: -105.570 flat angles P-C4'-P energy: -74.064 tors. eta vs tors. theta energy: -169.914 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -1688.279854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.279854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1695.391564 (E_RNA) where: Base-Base interactions energy: -1208.583 where: short stacking energy: -472.819 Base-Backbone interact. energy: 0.643 local terms energy: -487.450965 where: bonds (distance) C4'-P energy: -83.128 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -100.633 flat angles P-C4'-P energy: -69.453 tors. eta vs tors. theta energy: -157.736 Dist. restrs. and SS energy: 7.112 (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: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -1583.366956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.366956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.299157 (E_RNA) where: Base-Base interactions energy: -1152.510 where: short stacking energy: -451.288 Base-Backbone interact. energy: 3.086 local terms energy: -451.874771 where: bonds (distance) C4'-P energy: -89.957 bonds (distance) P-C4' energy: -76.874 flat angles C4'-P-C4' energy: -88.242 flat angles P-C4'-P energy: -64.205 tors. eta vs tors. theta energy: -132.596 Dist. restrs. and SS energy: 17.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -2136.494010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.494010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2144.509223 (E_RNA) where: Base-Base interactions energy: -1508.677 where: short stacking energy: -624.695 Base-Backbone interact. energy: -0.110 local terms energy: -635.722000 where: bonds (distance) C4'-P energy: -113.335 bonds (distance) P-C4' energy: -110.463 flat angles C4'-P-C4' energy: -129.429 flat angles P-C4'-P energy: -86.850 tors. eta vs tors. theta energy: -195.646 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -2038.632010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.632010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.667355 (E_RNA) where: Base-Base interactions energy: -1448.651 where: short stacking energy: -602.804 Base-Backbone interact. energy: -0.710 local terms energy: -593.306727 where: bonds (distance) C4'-P energy: -88.983 bonds (distance) P-C4' energy: -106.498 flat angles C4'-P-C4' energy: -122.641 flat angles P-C4'-P energy: -90.313 tors. eta vs tors. theta energy: -184.871 Dist. restrs. and SS energy: 4.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -2049.598211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.598211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.248024 (E_RNA) where: Base-Base interactions energy: -1444.438 where: short stacking energy: -600.847 Base-Backbone interact. energy: -0.944 local terms energy: -610.865786 where: bonds (distance) C4'-P energy: -95.177 bonds (distance) P-C4' energy: -106.771 flat angles C4'-P-C4' energy: -124.900 flat angles P-C4'-P energy: -94.684 tors. eta vs tors. theta energy: -189.334 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1957.222709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.222709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.713685 (E_RNA) where: Base-Base interactions energy: -1393.482 where: short stacking energy: -558.772 Base-Backbone interact. energy: -0.976 local terms energy: -566.255193 where: bonds (distance) C4'-P energy: -102.109 bonds (distance) P-C4' energy: -101.399 flat angles C4'-P-C4' energy: -109.299 flat angles P-C4'-P energy: -77.518 tors. eta vs tors. theta energy: -175.929 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1914.439056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.439056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.943591 (E_RNA) where: Base-Base interactions energy: -1381.981 where: short stacking energy: -564.984 Base-Backbone interact. energy: 4.476 local terms energy: -542.438908 where: bonds (distance) C4'-P energy: -90.645 bonds (distance) P-C4' energy: -87.822 flat angles C4'-P-C4' energy: -115.258 flat angles P-C4'-P energy: -76.209 tors. eta vs tors. theta energy: -172.506 Dist. restrs. and SS energy: 5.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1884.268025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.268025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.050599 (E_RNA) where: Base-Base interactions energy: -1342.437 where: short stacking energy: -552.586 Base-Backbone interact. energy: 0.409 local terms energy: -547.022232 where: bonds (distance) C4'-P energy: -87.034 bonds (distance) P-C4' energy: -93.820 flat angles C4'-P-C4' energy: -120.019 flat angles P-C4'-P energy: -69.323 tors. eta vs tors. theta energy: -176.827 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: 7, replica: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -1833.662479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.662479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.969946 (E_RNA) where: Base-Base interactions energy: -1322.821 where: short stacking energy: -538.980 Base-Backbone interact. energy: 1.115 local terms energy: -517.264443 where: bonds (distance) C4'-P energy: -88.018 bonds (distance) P-C4' energy: -84.755 flat angles C4'-P-C4' energy: -110.916 flat angles P-C4'-P energy: -67.962 tors. eta vs tors. theta energy: -165.614 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -1788.938956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.938956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.513703 (E_RNA) where: Base-Base interactions energy: -1279.596 where: short stacking energy: -516.439 Base-Backbone interact. energy: 0.066 local terms energy: -516.983345 where: bonds (distance) C4'-P energy: -82.233 bonds (distance) P-C4' energy: -78.018 flat angles C4'-P-C4' energy: -112.645 flat angles P-C4'-P energy: -74.116 tors. eta vs tors. theta energy: -169.972 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -1681.583190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.583190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.351023 (E_RNA) where: Base-Base interactions energy: -1241.865 where: short stacking energy: -491.190 Base-Backbone interact. energy: -1.002 local terms energy: -446.484671 where: bonds (distance) C4'-P energy: -77.360 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -96.084 flat angles P-C4'-P energy: -61.948 tors. eta vs tors. theta energy: -142.172 Dist. restrs. and SS energy: 7.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -1575.977985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1575.977985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1591.354254 (E_RNA) where: Base-Base interactions energy: -1160.374 where: short stacking energy: -439.240 Base-Backbone interact. energy: 4.748 local terms energy: -435.729229 where: bonds (distance) C4'-P energy: -68.937 bonds (distance) P-C4' energy: -85.730 flat angles C4'-P-C4' energy: -95.557 flat angles P-C4'-P energy: -58.027 tors. eta vs tors. theta energy: -127.479 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -2106.294512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.294512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.343061 (E_RNA) where: Base-Base interactions energy: -1497.347 where: short stacking energy: -594.688 Base-Backbone interact. energy: -1.798 local terms energy: -616.197996 where: bonds (distance) C4'-P energy: -101.135 bonds (distance) P-C4' energy: -103.737 flat angles C4'-P-C4' energy: -125.259 flat angles P-C4'-P energy: -100.975 tors. eta vs tors. theta energy: -185.091 Dist. restrs. and SS energy: 9.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -2064.648962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.648962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.860678 (E_RNA) where: Base-Base interactions energy: -1468.904 where: short stacking energy: -619.287 Base-Backbone interact. energy: -1.129 local terms energy: -599.826903 where: bonds (distance) C4'-P energy: -98.880 bonds (distance) P-C4' energy: -91.449 flat angles C4'-P-C4' energy: -124.761 flat angles P-C4'-P energy: -91.536 tors. eta vs tors. theta energy: -193.201 Dist. restrs. and SS energy: 5.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1997.103778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.103778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.248460 (E_RNA) where: Base-Base interactions energy: -1422.099 where: short stacking energy: -593.969 Base-Backbone interact. energy: -1.711 local terms energy: -578.437826 where: bonds (distance) C4'-P energy: -99.412 bonds (distance) P-C4' energy: -92.035 flat angles C4'-P-C4' energy: -118.247 flat angles P-C4'-P energy: -84.453 tors. eta vs tors. theta energy: -184.291 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -2003.326509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.326509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.166872 (E_RNA) where: Base-Base interactions energy: -1424.330 where: short stacking energy: -578.829 Base-Backbone interact. energy: -0.628 local terms energy: -583.209193 where: bonds (distance) C4'-P energy: -89.580 bonds (distance) P-C4' energy: -104.579 flat angles C4'-P-C4' energy: -117.288 flat angles P-C4'-P energy: -83.424 tors. eta vs tors. theta energy: -188.338 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1882.101665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.101665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.260911 (E_RNA) where: Base-Base interactions energy: -1353.303 where: short stacking energy: -555.108 Base-Backbone interact. energy: 4.217 local terms energy: -540.175597 where: bonds (distance) C4'-P energy: -87.538 bonds (distance) P-C4' energy: -100.166 flat angles C4'-P-C4' energy: -108.589 flat angles P-C4'-P energy: -75.853 tors. eta vs tors. theta energy: -168.030 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1895.325697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.325697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1900.023711 (E_RNA) where: Base-Base interactions energy: -1360.820 where: short stacking energy: -545.141 Base-Backbone interact. energy: 0.196 local terms energy: -539.399358 where: bonds (distance) C4'-P energy: -87.218 bonds (distance) P-C4' energy: -86.345 flat angles C4'-P-C4' energy: -110.290 flat angles P-C4'-P energy: -78.691 tors. eta vs tors. theta energy: -176.855 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1809.641109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.641109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.594297 (E_RNA) where: Base-Base interactions energy: -1304.511 where: short stacking energy: -529.559 Base-Backbone interact. energy: -0.860 local terms energy: -509.222693 where: bonds (distance) C4'-P energy: -87.876 bonds (distance) P-C4' energy: -75.646 flat angles C4'-P-C4' energy: -112.019 flat angles P-C4'-P energy: -68.156 tors. eta vs tors. theta energy: -165.525 Dist. restrs. and SS energy: 4.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -1837.005599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.005599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.831097 (E_RNA) where: Base-Base interactions energy: -1311.822 where: short stacking energy: -526.938 Base-Backbone interact. energy: 0.641 local terms energy: -530.649703 where: bonds (distance) C4'-P energy: -85.822 bonds (distance) P-C4' energy: -91.401 flat angles C4'-P-C4' energy: -112.345 flat angles P-C4'-P energy: -67.833 tors. eta vs tors. theta energy: -173.249 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -1702.005986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.005986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.206247 (E_RNA) where: Base-Base interactions energy: -1247.392 where: short stacking energy: -498.037 Base-Backbone interact. energy: -0.622 local terms energy: -460.191801 where: bonds (distance) C4'-P energy: -66.432 bonds (distance) P-C4' energy: -86.757 flat angles C4'-P-C4' energy: -89.728 flat angles P-C4'-P energy: -55.995 tors. eta vs tors. theta energy: -161.280 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -1534.649533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1534.649533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1551.689199 (E_RNA) where: Base-Base interactions energy: -1133.678 where: short stacking energy: -449.315 Base-Backbone interact. energy: 2.672 local terms energy: -420.682875 where: bonds (distance) C4'-P energy: -59.725 bonds (distance) P-C4' energy: -81.242 flat angles C4'-P-C4' energy: -91.778 flat angles P-C4'-P energy: -63.778 tors. eta vs tors. theta energy: -124.160 Dist. restrs. and SS energy: 17.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -2106.595355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.595355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.945478 (E_RNA) where: Base-Base interactions energy: -1501.224 where: short stacking energy: -619.267 Base-Backbone interact. energy: -0.417 local terms energy: -611.304062 where: bonds (distance) C4'-P energy: -108.172 bonds (distance) P-C4' energy: -104.531 flat angles C4'-P-C4' energy: -117.993 flat angles P-C4'-P energy: -85.735 tors. eta vs tors. theta energy: -194.873 Dist. restrs. and SS energy: 6.350 (S_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: 296 Temperature: 0.950000 Total energy: -2075.271109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.271109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.050967 (E_RNA) where: Base-Base interactions energy: -1458.075 where: short stacking energy: -591.300 Base-Backbone interact. energy: 4.074 local terms energy: -625.050034 where: bonds (distance) C4'-P energy: -106.215 bonds (distance) P-C4' energy: -107.532 flat angles C4'-P-C4' energy: -130.982 flat angles P-C4'-P energy: -87.067 tors. eta vs tors. theta energy: -193.255 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1985.345029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.345029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.304078 (E_RNA) where: Base-Base interactions energy: -1410.891 where: short stacking energy: -579.876 Base-Backbone interact. energy: -2.149 local terms energy: -576.263449 where: bonds (distance) C4'-P energy: -85.747 bonds (distance) P-C4' energy: -99.487 flat angles C4'-P-C4' energy: -130.468 flat angles P-C4'-P energy: -82.126 tors. eta vs tors. theta energy: -178.436 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1960.127194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.127194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.455607 (E_RNA) where: Base-Base interactions energy: -1381.154 where: short stacking energy: -565.714 Base-Backbone interact. energy: 0.286 local terms energy: -585.587601 where: bonds (distance) C4'-P energy: -94.224 bonds (distance) P-C4' energy: -100.121 flat angles C4'-P-C4' energy: -120.807 flat angles P-C4'-P energy: -82.579 tors. eta vs tors. theta energy: -187.856 Dist. restrs. and SS energy: 6.328 (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: 3 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1915.833049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.833049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.016581 (E_RNA) where: Base-Base interactions energy: -1349.871 where: short stacking energy: -558.733 Base-Backbone interact. energy: -0.828 local terms energy: -570.318148 where: bonds (distance) C4'-P energy: -99.970 bonds (distance) P-C4' energy: -98.473 flat angles C4'-P-C4' energy: -120.637 flat angles P-C4'-P energy: -80.416 tors. eta vs tors. theta energy: -170.822 Dist. restrs. and SS energy: 5.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -1892.480698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.480698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.749240 (E_RNA) where: Base-Base interactions energy: -1364.853 where: short stacking energy: -540.702 Base-Backbone interact. energy: -0.947 local terms energy: -530.949223 where: bonds (distance) C4'-P energy: -89.079 bonds (distance) P-C4' energy: -94.727 flat angles C4'-P-C4' energy: -99.793 flat angles P-C4'-P energy: -77.151 tors. eta vs tors. theta energy: -170.199 Dist. restrs. and SS energy: 4.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -1838.005691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.005691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.251344 (E_RNA) where: Base-Base interactions energy: -1302.959 where: short stacking energy: -516.319 Base-Backbone interact. energy: -1.187 local terms energy: -541.105306 where: bonds (distance) C4'-P energy: -94.564 bonds (distance) P-C4' energy: -93.400 flat angles C4'-P-C4' energy: -119.318 flat angles P-C4'-P energy: -70.292 tors. eta vs tors. theta energy: -163.532 Dist. restrs. and SS energy: 7.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -1812.663076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.663076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.481648 (E_RNA) where: Base-Base interactions energy: -1266.000 where: short stacking energy: -519.151 Base-Backbone interact. energy: 0.163 local terms energy: -553.645061 where: bonds (distance) C4'-P energy: -90.989 bonds (distance) P-C4' energy: -102.171 flat angles C4'-P-C4' energy: -119.473 flat angles P-C4'-P energy: -71.391 tors. eta vs tors. theta energy: -169.622 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -1720.251948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.251948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.429243 (E_RNA) where: Base-Base interactions energy: -1234.129 where: short stacking energy: -507.801 Base-Backbone interact. energy: -3.879 local terms energy: -488.421691 where: bonds (distance) C4'-P energy: -67.547 bonds (distance) P-C4' energy: -92.631 flat angles C4'-P-C4' energy: -104.121 flat angles P-C4'-P energy: -74.278 tors. eta vs tors. theta energy: -149.844 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -1564.343259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1564.343259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.335559 (E_RNA) where: Base-Base interactions energy: -1127.034 where: short stacking energy: -443.432 Base-Backbone interact. energy: -0.575 local terms energy: -453.725963 where: bonds (distance) C4'-P energy: -85.279 bonds (distance) P-C4' energy: -87.867 flat angles C4'-P-C4' energy: -98.453 flat angles P-C4'-P energy: -47.586 tors. eta vs tors. theta energy: -134.541 Dist. restrs. and SS energy: 16.992 (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: 297 Temperature: 0.900000 Total energy: -2097.272593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.272593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.542125 (E_RNA) where: Base-Base interactions energy: -1468.649 where: short stacking energy: -595.149 Base-Backbone interact. energy: -0.087 local terms energy: -637.805481 where: bonds (distance) C4'-P energy: -117.137 bonds (distance) P-C4' energy: -110.471 flat angles C4'-P-C4' energy: -129.540 flat angles P-C4'-P energy: -89.014 tors. eta vs tors. theta energy: -191.644 Dist. restrs. and SS energy: 9.270 (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: 297 Temperature: 0.950000 Total energy: -2060.049197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.049197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.940343 (E_RNA) where: Base-Base interactions energy: -1465.655 where: short stacking energy: -609.862 Base-Backbone interact. energy: -0.138 local terms energy: -598.146676 where: bonds (distance) C4'-P energy: -92.805 bonds (distance) P-C4' energy: -105.528 flat angles C4'-P-C4' energy: -122.489 flat angles P-C4'-P energy: -84.247 tors. eta vs tors. theta energy: -193.077 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: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1990.806736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.806736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.131462 (E_RNA) where: Base-Base interactions energy: -1417.943 where: short stacking energy: -566.519 Base-Backbone interact. energy: -0.001 local terms energy: -578.187595 where: bonds (distance) C4'-P energy: -95.566 bonds (distance) P-C4' energy: -98.087 flat angles C4'-P-C4' energy: -124.418 flat angles P-C4'-P energy: -82.792 tors. eta vs tors. theta energy: -177.324 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1944.591589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.591589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.099244 (E_RNA) where: Base-Base interactions energy: -1375.060 where: short stacking energy: -566.287 Base-Backbone interact. energy: -0.603 local terms energy: -574.435729 where: bonds (distance) C4'-P energy: -92.220 bonds (distance) P-C4' energy: -94.360 flat angles C4'-P-C4' energy: -119.163 flat angles P-C4'-P energy: -85.925 tors. eta vs tors. theta energy: -182.768 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -1938.293811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1938.293811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.631426 (E_RNA) where: Base-Base interactions energy: -1363.402 where: short stacking energy: -568.191 Base-Backbone interact. energy: -1.708 local terms energy: -577.521651 where: bonds (distance) C4'-P energy: -94.347 bonds (distance) P-C4' energy: -94.174 flat angles C4'-P-C4' energy: -117.135 flat angles P-C4'-P energy: -84.345 tors. eta vs tors. theta energy: -187.520 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1907.713776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1907.713776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.758556 (E_RNA) where: Base-Base interactions energy: -1379.618 where: short stacking energy: -577.740 Base-Backbone interact. energy: 3.985 local terms energy: -538.125118 where: bonds (distance) C4'-P energy: -87.526 bonds (distance) P-C4' energy: -89.496 flat angles C4'-P-C4' energy: -103.708 flat angles P-C4'-P energy: -71.301 tors. eta vs tors. theta energy: -186.094 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -1812.682172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.682172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.799813 (E_RNA) where: Base-Base interactions energy: -1279.092 where: short stacking energy: -529.309 Base-Backbone interact. energy: 1.230 local terms energy: -540.937859 where: bonds (distance) C4'-P energy: -95.033 bonds (distance) P-C4' energy: -97.954 flat angles C4'-P-C4' energy: -111.395 flat angles P-C4'-P energy: -72.284 tors. eta vs tors. theta energy: -164.273 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -1778.972315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.972315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.532884 (E_RNA) where: Base-Base interactions energy: -1292.531 where: short stacking energy: -521.738 Base-Backbone interact. energy: -1.423 local terms energy: -490.578292 where: bonds (distance) C4'-P energy: -76.671 bonds (distance) P-C4' energy: -71.165 flat angles C4'-P-C4' energy: -112.611 flat angles P-C4'-P energy: -65.419 tors. eta vs tors. theta energy: -164.712 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: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -1820.542994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.542994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.435777 (E_RNA) where: Base-Base interactions energy: -1286.131 where: short stacking energy: -528.888 Base-Backbone interact. energy: -1.755 local terms energy: -539.549758 where: bonds (distance) C4'-P energy: -81.889 bonds (distance) P-C4' energy: -99.925 flat angles C4'-P-C4' energy: -99.369 flat angles P-C4'-P energy: -78.652 tors. eta vs tors. theta energy: -179.715 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -1610.895376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1610.895376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.377975 (E_RNA) where: Base-Base interactions energy: -1153.537 where: short stacking energy: -443.430 Base-Backbone interact. energy: -2.166 local terms energy: -472.675231 where: bonds (distance) C4'-P energy: -76.267 bonds (distance) P-C4' energy: -86.707 flat angles C4'-P-C4' energy: -117.412 flat angles P-C4'-P energy: -58.718 tors. eta vs tors. theta energy: -133.571 Dist. restrs. and SS energy: 17.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -2113.640707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.640707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.752327 (E_RNA) where: Base-Base interactions energy: -1515.764 where: short stacking energy: -624.978 Base-Backbone interact. energy: -0.593 local terms energy: -604.395733 where: bonds (distance) C4'-P energy: -101.826 bonds (distance) P-C4' energy: -112.997 flat angles C4'-P-C4' energy: -123.251 flat angles P-C4'-P energy: -75.509 tors. eta vs tors. theta energy: -190.813 Dist. restrs. and SS energy: 7.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -2051.417059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.417059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.695441 (E_RNA) where: Base-Base interactions energy: -1473.584 where: short stacking energy: -614.318 Base-Backbone interact. energy: -0.232 local terms energy: -580.879738 where: bonds (distance) C4'-P energy: -97.643 bonds (distance) P-C4' energy: -92.748 flat angles C4'-P-C4' energy: -125.473 flat angles P-C4'-P energy: -73.766 tors. eta vs tors. theta energy: -191.249 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -2013.513973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.513973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.158143 (E_RNA) where: Base-Base interactions energy: -1429.551 where: short stacking energy: -602.435 Base-Backbone interact. energy: -0.580 local terms energy: -588.027682 where: bonds (distance) C4'-P energy: -92.996 bonds (distance) P-C4' energy: -99.498 flat angles C4'-P-C4' energy: -122.965 flat angles P-C4'-P energy: -86.977 tors. eta vs tors. theta energy: -185.591 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: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1963.418856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.418856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.416973 (E_RNA) where: Base-Base interactions energy: -1392.055 where: short stacking energy: -582.875 Base-Backbone interact. energy: -0.046 local terms energy: -576.316083 where: bonds (distance) C4'-P energy: -98.593 bonds (distance) P-C4' energy: -107.464 flat angles C4'-P-C4' energy: -121.320 flat angles P-C4'-P energy: -65.758 tors. eta vs tors. theta energy: -183.182 Dist. restrs. and SS energy: 4.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -1970.193495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.193495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.228220 (E_RNA) where: Base-Base interactions energy: -1407.762 where: short stacking energy: -586.676 Base-Backbone interact. energy: -1.439 local terms energy: -565.027884 where: bonds (distance) C4'-P energy: -94.285 bonds (distance) P-C4' energy: -87.930 flat angles C4'-P-C4' energy: -120.468 flat angles P-C4'-P energy: -78.741 tors. eta vs tors. theta energy: -183.604 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: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1906.437629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.437629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.972576 (E_RNA) where: Base-Base interactions energy: -1377.290 where: short stacking energy: -547.748 Base-Backbone interact. energy: -0.024 local terms energy: -533.658570 where: bonds (distance) C4'-P energy: -84.211 bonds (distance) P-C4' energy: -90.387 flat angles C4'-P-C4' energy: -108.546 flat angles P-C4'-P energy: -71.228 tors. eta vs tors. theta energy: -179.287 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: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -1846.024871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.024871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.605592 (E_RNA) where: Base-Base interactions energy: -1314.928 where: short stacking energy: -533.788 Base-Backbone interact. energy: -0.476 local terms energy: -536.200805 where: bonds (distance) C4'-P energy: -81.023 bonds (distance) P-C4' energy: -105.613 flat angles C4'-P-C4' energy: -100.675 flat angles P-C4'-P energy: -70.813 tors. eta vs tors. theta energy: -178.077 Dist. restrs. and SS energy: 5.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -1770.691513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.691513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.231236 (E_RNA) where: Base-Base interactions energy: -1275.494 where: short stacking energy: -505.565 Base-Backbone interact. energy: 0.838 local terms energy: -500.575295 where: bonds (distance) C4'-P energy: -84.028 bonds (distance) P-C4' energy: -92.531 flat angles C4'-P-C4' energy: -105.432 flat angles P-C4'-P energy: -60.297 tors. eta vs tors. theta energy: -158.288 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -1722.350317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1722.350317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.520722 (E_RNA) where: Base-Base interactions energy: -1243.098 where: short stacking energy: -488.582 Base-Backbone interact. energy: -0.996 local terms energy: -486.426757 where: bonds (distance) C4'-P energy: -72.064 bonds (distance) P-C4' energy: -91.390 flat angles C4'-P-C4' energy: -103.981 flat angles P-C4'-P energy: -67.824 tors. eta vs tors. theta energy: -151.167 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -1569.061780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.061780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1589.716439 (E_RNA) where: Base-Base interactions energy: -1110.649 where: short stacking energy: -443.303 Base-Backbone interact. energy: 0.744 local terms energy: -479.811459 where: bonds (distance) C4'-P energy: -86.284 bonds (distance) P-C4' energy: -84.729 flat angles C4'-P-C4' energy: -106.891 flat angles P-C4'-P energy: -64.126 tors. eta vs tors. theta energy: -137.782 Dist. restrs. and SS energy: 20.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -2117.154892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.154892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.199952 (E_RNA) where: Base-Base interactions energy: -1512.211 where: short stacking energy: -605.248 Base-Backbone interact. energy: -1.585 local terms energy: -610.403817 where: bonds (distance) C4'-P energy: -92.852 bonds (distance) P-C4' energy: -105.581 flat angles C4'-P-C4' energy: -124.640 flat angles P-C4'-P energy: -88.117 tors. eta vs tors. theta energy: -199.213 Dist. restrs. and SS energy: 7.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -2045.345761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.345761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.010729 (E_RNA) where: Base-Base interactions energy: -1441.775 where: short stacking energy: -604.875 Base-Backbone interact. energy: -0.729 local terms energy: -608.507314 where: bonds (distance) C4'-P energy: -91.111 bonds (distance) P-C4' energy: -115.996 flat angles C4'-P-C4' energy: -125.130 flat angles P-C4'-P energy: -91.455 tors. eta vs tors. theta energy: -184.815 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -2021.360514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.360514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.689294 (E_RNA) where: Base-Base interactions energy: -1436.812 where: short stacking energy: -592.518 Base-Backbone interact. energy: 0.384 local terms energy: -589.261709 where: bonds (distance) C4'-P energy: -98.468 bonds (distance) P-C4' energy: -103.945 flat angles C4'-P-C4' energy: -115.603 flat angles P-C4'-P energy: -89.319 tors. eta vs tors. theta energy: -181.927 Dist. restrs. and SS energy: 4.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1976.428520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.428520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.311176 (E_RNA) where: Base-Base interactions energy: -1396.857 where: short stacking energy: -577.032 Base-Backbone interact. energy: -0.961 local terms energy: -583.493081 where: bonds (distance) C4'-P energy: -92.603 bonds (distance) P-C4' energy: -102.196 flat angles C4'-P-C4' energy: -124.207 flat angles P-C4'-P energy: -80.860 tors. eta vs tors. theta energy: -183.627 Dist. restrs. and SS energy: 4.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -1936.342264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.342264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.776835 (E_RNA) where: Base-Base interactions energy: -1382.865 where: short stacking energy: -583.859 Base-Backbone interact. energy: -0.425 local terms energy: -558.485955 where: bonds (distance) C4'-P energy: -99.484 bonds (distance) P-C4' energy: -90.428 flat angles C4'-P-C4' energy: -117.482 flat angles P-C4'-P energy: -71.627 tors. eta vs tors. theta energy: -179.465 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1894.758551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.758551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.552715 (E_RNA) where: Base-Base interactions energy: -1339.425 where: short stacking energy: -546.423 Base-Backbone interact. energy: -2.014 local terms energy: -561.113623 where: bonds (distance) C4'-P energy: -88.183 bonds (distance) P-C4' energy: -102.944 flat angles C4'-P-C4' energy: -113.852 flat angles P-C4'-P energy: -78.244 tors. eta vs tors. theta energy: -177.890 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -1815.293702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.293702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.028020 (E_RNA) where: Base-Base interactions energy: -1278.374 where: short stacking energy: -532.751 Base-Backbone interact. energy: 0.180 local terms energy: -542.833976 where: bonds (distance) C4'-P energy: -86.503 bonds (distance) P-C4' energy: -96.031 flat angles C4'-P-C4' energy: -113.102 flat angles P-C4'-P energy: -71.845 tors. eta vs tors. theta energy: -175.353 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -1763.718703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.718703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1768.985630 (E_RNA) where: Base-Base interactions energy: -1251.686 where: short stacking energy: -505.598 Base-Backbone interact. energy: 0.610 local terms energy: -517.910018 where: bonds (distance) C4'-P energy: -75.836 bonds (distance) P-C4' energy: -99.586 flat angles C4'-P-C4' energy: -108.741 flat angles P-C4'-P energy: -66.773 tors. eta vs tors. theta energy: -166.975 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: 299 Temperature: 1.300000 Total energy: -1715.419117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1715.419117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.376198 (E_RNA) where: Base-Base interactions energy: -1221.393 where: short stacking energy: -481.923 Base-Backbone interact. energy: 0.942 local terms energy: -509.924526 where: bonds (distance) C4'-P energy: -86.438 bonds (distance) P-C4' energy: -83.393 flat angles C4'-P-C4' energy: -108.930 flat angles P-C4'-P energy: -78.994 tors. eta vs tors. theta energy: -152.170 Dist. restrs. and SS energy: 14.957 (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: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -1527.841853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1527.841853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1543.639508 (E_RNA) where: Base-Base interactions energy: -1105.662 where: short stacking energy: -440.424 Base-Backbone interact. energy: -1.179 local terms energy: -436.798780 where: bonds (distance) C4'-P energy: -71.008 bonds (distance) P-C4' energy: -69.313 flat angles C4'-P-C4' energy: -92.494 flat angles P-C4'-P energy: -76.309 tors. eta vs tors. theta energy: -127.675 Dist. restrs. and SS energy: 15.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -2152.542915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2152.542915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2159.711302 (E_RNA) where: Base-Base interactions energy: -1520.850 where: short stacking energy: -624.839 Base-Backbone interact. energy: -0.961 local terms energy: -637.899451 where: bonds (distance) C4'-P energy: -103.898 bonds (distance) P-C4' energy: -120.489 flat angles C4'-P-C4' energy: -126.282 flat angles P-C4'-P energy: -89.548 tors. eta vs tors. theta energy: -197.682 Dist. restrs. and SS energy: 7.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -2046.963771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2046.963771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2052.447864 (E_RNA) where: Base-Base interactions energy: -1449.038 where: short stacking energy: -591.683 Base-Backbone interact. energy: -1.337 local terms energy: -602.072384 where: bonds (distance) C4'-P energy: -101.426 bonds (distance) P-C4' energy: -88.443 flat angles C4'-P-C4' energy: -123.377 flat angles P-C4'-P energy: -102.130 tors. eta vs tors. theta energy: -186.696 Dist. restrs. and SS energy: 5.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -2028.693084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.693084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.952308 (E_RNA) where: Base-Base interactions energy: -1441.420 where: short stacking energy: -590.679 Base-Backbone interact. energy: 0.274 local terms energy: -592.807268 where: bonds (distance) C4'-P energy: -92.986 bonds (distance) P-C4' energy: -94.808 flat angles C4'-P-C4' energy: -128.559 flat angles P-C4'-P energy: -87.600 tors. eta vs tors. theta energy: -188.854 Dist. restrs. and SS energy: 5.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1986.849446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.849446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1990.650778 (E_RNA) where: Base-Base interactions energy: -1416.923 where: short stacking energy: -571.048 Base-Backbone interact. energy: -0.878 local terms energy: -572.850012 where: bonds (distance) C4'-P energy: -92.915 bonds (distance) P-C4' energy: -94.002 flat angles C4'-P-C4' energy: -116.510 flat angles P-C4'-P energy: -84.781 tors. eta vs tors. theta energy: -184.641 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: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -1941.075912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1941.075912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.890845 (E_RNA) where: Base-Base interactions energy: -1385.185 where: short stacking energy: -578.454 Base-Backbone interact. energy: -1.028 local terms energy: -559.677438 where: bonds (distance) C4'-P energy: -98.499 bonds (distance) P-C4' energy: -89.930 flat angles C4'-P-C4' energy: -105.712 flat angles P-C4'-P energy: -88.351 tors. eta vs tors. theta energy: -177.186 Dist. restrs. and SS energy: 4.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1856.432022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.432022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.529727 (E_RNA) where: Base-Base interactions energy: -1323.314 where: short stacking energy: -549.428 Base-Backbone interact. energy: 0.925 local terms energy: -541.140427 where: bonds (distance) C4'-P energy: -88.244 bonds (distance) P-C4' energy: -81.401 flat angles C4'-P-C4' energy: -113.248 flat angles P-C4'-P energy: -78.645 tors. eta vs tors. theta energy: -179.603 Dist. restrs. and SS energy: 7.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -1816.077082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.077082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.833553 (E_RNA) where: Base-Base interactions energy: -1306.802 where: short stacking energy: -523.634 Base-Backbone interact. energy: 0.414 local terms energy: -515.445454 where: bonds (distance) C4'-P energy: -88.596 bonds (distance) P-C4' energy: -93.070 flat angles C4'-P-C4' energy: -110.436 flat angles P-C4'-P energy: -58.603 tors. eta vs tors. theta energy: -164.740 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: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -1755.091410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.091410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.193003 (E_RNA) where: Base-Base interactions energy: -1262.871 where: short stacking energy: -526.452 Base-Backbone interact. energy: -0.388 local terms energy: -503.934349 where: bonds (distance) C4'-P energy: -87.672 bonds (distance) P-C4' energy: -81.727 flat angles C4'-P-C4' energy: -97.175 flat angles P-C4'-P energy: -68.998 tors. eta vs tors. theta energy: -168.363 Dist. restrs. and SS energy: 12.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -1742.086661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1742.086661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1748.191421 (E_RNA) where: Base-Base interactions energy: -1242.106 where: short stacking energy: -493.127 Base-Backbone interact. energy: -1.946 local terms energy: -504.138929 where: bonds (distance) C4'-P energy: -85.237 bonds (distance) P-C4' energy: -87.597 flat angles C4'-P-C4' energy: -107.947 flat angles P-C4'-P energy: -65.345 tors. eta vs tors. theta energy: -158.012 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -1587.053243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.053243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1597.312723 (E_RNA) where: Base-Base interactions energy: -1147.100 where: short stacking energy: -443.114 Base-Backbone interact. energy: 0.250 local terms energy: -450.462558 where: bonds (distance) C4'-P energy: -82.046 bonds (distance) P-C4' energy: -75.723 flat angles C4'-P-C4' energy: -98.705 flat angles P-C4'-P energy: -59.888 tors. eta vs tors. theta energy: -134.101 Dist. restrs. and SS energy: 10.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -2123.306283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2123.306283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.716854 (E_RNA) where: Base-Base interactions energy: -1512.503 where: short stacking energy: -616.070 Base-Backbone interact. energy: -0.975 local terms energy: -617.238695 where: bonds (distance) C4'-P energy: -94.520 bonds (distance) P-C4' energy: -100.806 flat angles C4'-P-C4' energy: -130.896 flat angles P-C4'-P energy: -93.152 tors. eta vs tors. theta energy: -197.865 Dist. restrs. and SS energy: 7.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -2063.722443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.722443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.436398 (E_RNA) where: Base-Base interactions energy: -1481.747 where: short stacking energy: -592.732 Base-Backbone interact. energy: -0.423 local terms energy: -585.266140 where: bonds (distance) C4'-P energy: -107.125 bonds (distance) P-C4' energy: -97.061 flat angles C4'-P-C4' energy: -122.202 flat angles P-C4'-P energy: -76.667 tors. eta vs tors. theta energy: -182.211 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -2006.590650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.590650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.118723 (E_RNA) where: Base-Base interactions energy: -1415.550 where: short stacking energy: -579.257 Base-Backbone interact. energy: -1.363 local terms energy: -593.205121 where: bonds (distance) C4'-P energy: -94.404 bonds (distance) P-C4' energy: -98.970 flat angles C4'-P-C4' energy: -124.382 flat angles P-C4'-P energy: -86.675 tors. eta vs tors. theta energy: -188.772 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1968.738842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.738842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.272347 (E_RNA) where: Base-Base interactions energy: -1415.359 where: short stacking energy: -577.523 Base-Backbone interact. energy: -0.351 local terms energy: -558.562110 where: bonds (distance) C4'-P energy: -84.197 bonds (distance) P-C4' energy: -100.336 flat angles C4'-P-C4' energy: -113.934 flat angles P-C4'-P energy: -83.609 tors. eta vs tors. theta energy: -176.486 Dist. restrs. and SS energy: 5.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1979.539193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.539193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.764750 (E_RNA) where: Base-Base interactions energy: -1407.331 where: short stacking energy: -582.391 Base-Backbone interact. energy: -0.434 local terms energy: -576.999437 where: bonds (distance) C4'-P energy: -102.611 bonds (distance) P-C4' energy: -95.522 flat angles C4'-P-C4' energy: -118.605 flat angles P-C4'-P energy: -73.091 tors. eta vs tors. theta energy: -187.170 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1859.394956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.394956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.402978 (E_RNA) where: Base-Base interactions energy: -1304.120 where: short stacking energy: -531.631 Base-Backbone interact. energy: -0.260 local terms energy: -561.022692 where: bonds (distance) C4'-P energy: -93.246 bonds (distance) P-C4' energy: -92.134 flat angles C4'-P-C4' energy: -115.867 flat angles P-C4'-P energy: -81.426 tors. eta vs tors. theta energy: -178.349 Dist. restrs. and SS energy: 6.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -1814.921121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.921121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.376770 (E_RNA) where: Base-Base interactions energy: -1319.682 where: short stacking energy: -541.551 Base-Backbone interact. energy: 0.974 local terms energy: -501.669398 where: bonds (distance) C4'-P energy: -86.391 bonds (distance) P-C4' energy: -85.770 flat angles C4'-P-C4' energy: -109.406 flat angles P-C4'-P energy: -51.689 tors. eta vs tors. theta energy: -168.413 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -1773.024367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.024367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.572471 (E_RNA) where: Base-Base interactions energy: -1246.231 where: short stacking energy: -502.050 Base-Backbone interact. energy: -0.598 local terms energy: -531.742916 where: bonds (distance) C4'-P energy: -90.859 bonds (distance) P-C4' energy: -101.632 flat angles C4'-P-C4' energy: -108.345 flat angles P-C4'-P energy: -75.251 tors. eta vs tors. theta energy: -155.656 Dist. restrs. and SS energy: 5.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -1686.949252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.949252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.723749 (E_RNA) where: Base-Base interactions energy: -1198.848 where: short stacking energy: -476.782 Base-Backbone interact. energy: 0.756 local terms energy: -498.632332 where: bonds (distance) C4'-P energy: -91.247 bonds (distance) P-C4' energy: -86.719 flat angles C4'-P-C4' energy: -110.500 flat angles P-C4'-P energy: -60.577 tors. eta vs tors. theta energy: -149.589 Dist. restrs. and SS energy: 9.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -1635.086414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1635.086414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.462341 (E_RNA) where: Base-Base interactions energy: -1175.713 where: short stacking energy: -459.670 Base-Backbone interact. energy: 3.053 local terms energy: -469.802135 where: bonds (distance) C4'-P energy: -76.141 bonds (distance) P-C4' energy: -90.703 flat angles C4'-P-C4' energy: -103.394 flat angles P-C4'-P energy: -60.985 tors. eta vs tors. theta energy: -138.579 Dist. restrs. and SS energy: 7.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -2107.486596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.486596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.382452 (E_RNA) where: Base-Base interactions energy: -1508.031 where: short stacking energy: -615.794 Base-Backbone interact. energy: -1.782 local terms energy: -605.569540 where: bonds (distance) C4'-P energy: -103.975 bonds (distance) P-C4' energy: -105.133 flat angles C4'-P-C4' energy: -118.825 flat angles P-C4'-P energy: -87.513 tors. eta vs tors. theta energy: -190.123 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -2068.890382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.890382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.761651 (E_RNA) where: Base-Base interactions energy: -1485.026 where: short stacking energy: -607.817 Base-Backbone interact. energy: 0.104 local terms energy: -588.839868 where: bonds (distance) C4'-P energy: -92.548 bonds (distance) P-C4' energy: -96.214 flat angles C4'-P-C4' energy: -125.866 flat angles P-C4'-P energy: -80.425 tors. eta vs tors. theta energy: -193.787 Dist. restrs. and SS energy: 4.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -2035.159182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.159182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.976999 (E_RNA) where: Base-Base interactions energy: -1433.953 where: short stacking energy: -597.010 Base-Backbone interact. energy: -1.724 local terms energy: -603.299840 where: bonds (distance) C4'-P energy: -101.682 bonds (distance) P-C4' energy: -101.079 flat angles C4'-P-C4' energy: -126.641 flat angles P-C4'-P energy: -90.259 tors. eta vs tors. theta energy: -183.639 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: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1970.882808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.882808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.455516 (E_RNA) where: Base-Base interactions energy: -1413.818 where: short stacking energy: -585.433 Base-Backbone interact. energy: -0.298 local terms energy: -561.339243 where: bonds (distance) C4'-P energy: -83.788 bonds (distance) P-C4' energy: -95.829 flat angles C4'-P-C4' energy: -118.626 flat angles P-C4'-P energy: -76.756 tors. eta vs tors. theta energy: -186.340 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1950.141816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.141816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.258364 (E_RNA) where: Base-Base interactions energy: -1369.477 where: short stacking energy: -574.321 Base-Backbone interact. energy: -0.719 local terms energy: -585.062650 where: bonds (distance) C4'-P energy: -94.186 bonds (distance) P-C4' energy: -108.466 flat angles C4'-P-C4' energy: -119.654 flat angles P-C4'-P energy: -89.539 tors. eta vs tors. theta energy: -173.217 Dist. restrs. and SS energy: 5.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1869.852848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.852848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.078619 (E_RNA) where: Base-Base interactions energy: -1340.703 where: short stacking energy: -540.430 Base-Backbone interact. energy: -0.294 local terms energy: -533.081730 where: bonds (distance) C4'-P energy: -86.120 bonds (distance) P-C4' energy: -88.260 flat angles C4'-P-C4' energy: -112.502 flat angles P-C4'-P energy: -79.805 tors. eta vs tors. theta energy: -166.395 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -1846.752940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.752940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.516739 (E_RNA) where: Base-Base interactions energy: -1305.991 where: short stacking energy: -517.163 Base-Backbone interact. energy: -1.156 local terms energy: -544.369631 where: bonds (distance) C4'-P energy: -93.425 bonds (distance) P-C4' energy: -89.325 flat angles C4'-P-C4' energy: -110.342 flat angles P-C4'-P energy: -77.904 tors. eta vs tors. theta energy: -173.374 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: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -1818.133785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1818.133785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.195715 (E_RNA) where: Base-Base interactions energy: -1316.702 where: short stacking energy: -529.425 Base-Backbone interact. energy: -0.481 local terms energy: -506.013013 where: bonds (distance) C4'-P energy: -76.723 bonds (distance) P-C4' energy: -67.789 flat angles C4'-P-C4' energy: -119.076 flat angles P-C4'-P energy: -68.637 tors. eta vs tors. theta energy: -173.789 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -1759.351440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.351440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.594062 (E_RNA) where: Base-Base interactions energy: -1248.197 where: short stacking energy: -508.209 Base-Backbone interact. energy: 4.790 local terms energy: -526.186168 where: bonds (distance) C4'-P energy: -89.391 bonds (distance) P-C4' energy: -90.844 flat angles C4'-P-C4' energy: -106.924 flat angles P-C4'-P energy: -74.894 tors. eta vs tors. theta energy: -164.133 Dist. restrs. and SS energy: 10.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -1629.136901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.136901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.970599 (E_RNA) where: Base-Base interactions energy: -1215.820 where: short stacking energy: -482.434 Base-Backbone interact. energy: 1.896 local terms energy: -425.046282 where: bonds (distance) C4'-P energy: -70.923 bonds (distance) P-C4' energy: -67.752 flat angles C4'-P-C4' energy: -72.844 flat angles P-C4'-P energy: -53.947 tors. eta vs tors. theta energy: -159.581 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -2109.599668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.599668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.039286 (E_RNA) where: Base-Base interactions energy: -1508.326 where: short stacking energy: -610.956 Base-Backbone interact. energy: 1.418 local terms energy: -612.131631 where: bonds (distance) C4'-P energy: -86.943 bonds (distance) P-C4' energy: -110.713 flat angles C4'-P-C4' energy: -128.108 flat angles P-C4'-P energy: -98.342 tors. eta vs tors. theta energy: -188.025 Dist. restrs. and SS energy: 9.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -2067.670526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.670526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.370824 (E_RNA) where: Base-Base interactions energy: -1471.036 where: short stacking energy: -607.007 Base-Backbone interact. energy: -0.313 local terms energy: -600.021332 where: bonds (distance) C4'-P energy: -92.845 bonds (distance) P-C4' energy: -102.715 flat angles C4'-P-C4' energy: -127.795 flat angles P-C4'-P energy: -90.561 tors. eta vs tors. theta energy: -186.105 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -2020.667747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.667747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.977528 (E_RNA) where: Base-Base interactions energy: -1428.695 where: short stacking energy: -589.475 Base-Backbone interact. energy: -1.450 local terms energy: -594.832084 where: bonds (distance) C4'-P energy: -101.783 bonds (distance) P-C4' energy: -101.572 flat angles C4'-P-C4' energy: -111.582 flat angles P-C4'-P energy: -89.607 tors. eta vs tors. theta energy: -190.288 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1992.411128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.411128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.606736 (E_RNA) where: Base-Base interactions energy: -1418.966 where: short stacking energy: -580.679 Base-Backbone interact. energy: -0.154 local terms energy: -577.486652 where: bonds (distance) C4'-P energy: -96.868 bonds (distance) P-C4' energy: -87.677 flat angles C4'-P-C4' energy: -124.467 flat angles P-C4'-P energy: -83.645 tors. eta vs tors. theta energy: -184.831 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1932.468115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.468115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.860200 (E_RNA) where: Base-Base interactions energy: -1375.373 where: short stacking energy: -569.563 Base-Backbone interact. energy: -1.027 local terms energy: -561.460279 where: bonds (distance) C4'-P energy: -79.399 bonds (distance) P-C4' energy: -94.012 flat angles C4'-P-C4' energy: -124.815 flat angles P-C4'-P energy: -74.722 tors. eta vs tors. theta energy: -188.513 Dist. restrs. and SS energy: 5.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -1867.656688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.656688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.701391 (E_RNA) where: Base-Base interactions energy: -1344.649 where: short stacking energy: -537.776 Base-Backbone interact. energy: -0.117 local terms energy: -531.935859 where: bonds (distance) C4'-P energy: -93.347 bonds (distance) P-C4' energy: -81.099 flat angles C4'-P-C4' energy: -113.761 flat angles P-C4'-P energy: -74.963 tors. eta vs tors. theta energy: -168.766 Dist. restrs. and SS energy: 9.045 (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: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1852.009704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.009704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.034006 (E_RNA) where: Base-Base interactions energy: -1337.238 where: short stacking energy: -535.179 Base-Backbone interact. energy: -1.398 local terms energy: -517.398438 where: bonds (distance) C4'-P energy: -89.615 bonds (distance) P-C4' energy: -87.402 flat angles C4'-P-C4' energy: -98.025 flat angles P-C4'-P energy: -77.297 tors. eta vs tors. theta energy: -165.059 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: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -1844.191910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.191910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.852133 (E_RNA) where: Base-Base interactions energy: -1322.422 where: short stacking energy: -528.615 Base-Backbone interact. energy: -0.333 local terms energy: -526.097777 where: bonds (distance) C4'-P energy: -88.951 bonds (distance) P-C4' energy: -90.356 flat angles C4'-P-C4' energy: -99.792 flat angles P-C4'-P energy: -72.776 tors. eta vs tors. theta energy: -174.223 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -1697.208481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1697.208481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.295937 (E_RNA) where: Base-Base interactions energy: -1218.483 where: short stacking energy: -483.034 Base-Backbone interact. energy: -1.037 local terms energy: -491.775956 where: bonds (distance) C4'-P energy: -72.578 bonds (distance) P-C4' energy: -90.887 flat angles C4'-P-C4' energy: -95.936 flat angles P-C4'-P energy: -72.979 tors. eta vs tors. theta energy: -159.396 Dist. restrs. and SS energy: 14.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -1661.085024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1661.085024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.042735 (E_RNA) where: Base-Base interactions energy: -1201.765 where: short stacking energy: -466.178 Base-Backbone interact. energy: -2.380 local terms energy: -463.898064 where: bonds (distance) C4'-P energy: -83.240 bonds (distance) P-C4' energy: -92.605 flat angles C4'-P-C4' energy: -85.172 flat angles P-C4'-P energy: -59.092 tors. eta vs tors. theta energy: -143.789 Dist. restrs. and SS energy: 6.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -2120.743629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.743629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.448612 (E_RNA) where: Base-Base interactions energy: -1489.891 where: short stacking energy: -595.852 Base-Backbone interact. energy: -1.004 local terms energy: -636.553789 where: bonds (distance) C4'-P energy: -107.260 bonds (distance) P-C4' energy: -112.965 flat angles C4'-P-C4' energy: -127.253 flat angles P-C4'-P energy: -93.588 tors. eta vs tors. theta energy: -195.489 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -2058.127170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.127170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.335284 (E_RNA) where: Base-Base interactions energy: -1461.564 where: short stacking energy: -603.105 Base-Backbone interact. energy: 1.693 local terms energy: -603.465035 where: bonds (distance) C4'-P energy: -97.830 bonds (distance) P-C4' energy: -97.999 flat angles C4'-P-C4' energy: -124.532 flat angles P-C4'-P energy: -94.769 tors. eta vs tors. theta energy: -188.336 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: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -2027.435536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.435536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.467261 (E_RNA) where: Base-Base interactions energy: -1447.301 where: short stacking energy: -588.804 Base-Backbone interact. energy: -0.103 local terms energy: -586.063595 where: bonds (distance) C4'-P energy: -92.119 bonds (distance) P-C4' energy: -88.489 flat angles C4'-P-C4' energy: -126.538 flat angles P-C4'-P energy: -84.746 tors. eta vs tors. theta energy: -194.170 Dist. restrs. and SS energy: 6.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1988.898945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.898945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.466384 (E_RNA) where: Base-Base interactions energy: -1419.332 where: short stacking energy: -587.421 Base-Backbone interact. energy: -2.860 local terms energy: -572.275274 where: bonds (distance) C4'-P energy: -106.965 bonds (distance) P-C4' energy: -87.989 flat angles C4'-P-C4' energy: -120.103 flat angles P-C4'-P energy: -74.598 tors. eta vs tors. theta energy: -182.620 Dist. restrs. and SS energy: 5.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1932.928994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.219453 (E_RNA) where: Base-Base interactions energy: -1373.653 where: short stacking energy: -577.686 Base-Backbone interact. energy: 3.070 local terms energy: -566.636741 where: bonds (distance) C4'-P energy: -96.010 bonds (distance) P-C4' energy: -91.913 flat angles C4'-P-C4' energy: -120.032 flat angles P-C4'-P energy: -72.325 tors. eta vs tors. theta energy: -186.357 Dist. restrs. and SS energy: 4.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -1855.458613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1855.458613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.222654 (E_RNA) where: Base-Base interactions energy: -1330.307 where: short stacking energy: -547.478 Base-Backbone interact. energy: -0.844 local terms energy: -534.071153 where: bonds (distance) C4'-P energy: -71.837 bonds (distance) P-C4' energy: -89.741 flat angles C4'-P-C4' energy: -123.551 flat angles P-C4'-P energy: -80.253 tors. eta vs tors. theta energy: -168.689 Dist. restrs. and SS energy: 9.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -1881.094860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.094860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.555998 (E_RNA) where: Base-Base interactions energy: -1344.805 where: short stacking energy: -543.084 Base-Backbone interact. energy: 0.203 local terms energy: -544.954145 where: bonds (distance) C4'-P energy: -91.909 bonds (distance) P-C4' energy: -88.337 flat angles C4'-P-C4' energy: -109.484 flat angles P-C4'-P energy: -77.874 tors. eta vs tors. theta energy: -177.349 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -1792.563907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.563907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.037084 (E_RNA) where: Base-Base interactions energy: -1301.455 where: short stacking energy: -524.741 Base-Backbone interact. energy: 0.275 local terms energy: -502.856816 where: bonds (distance) C4'-P energy: -90.548 bonds (distance) P-C4' energy: -88.303 flat angles C4'-P-C4' energy: -95.372 flat angles P-C4'-P energy: -66.445 tors. eta vs tors. theta energy: -162.189 Dist. restrs. and SS energy: 11.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -1685.617725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.617725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.072081 (E_RNA) where: Base-Base interactions energy: -1234.155 where: short stacking energy: -492.192 Base-Backbone interact. energy: -1.508 local terms energy: -460.408866 where: bonds (distance) C4'-P energy: -71.519 bonds (distance) P-C4' energy: -69.254 flat angles C4'-P-C4' energy: -111.042 flat angles P-C4'-P energy: -59.071 tors. eta vs tors. theta energy: -149.523 Dist. restrs. and SS energy: 10.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -1654.927058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.927058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.396733 (E_RNA) where: Base-Base interactions energy: -1197.155 where: short stacking energy: -464.880 Base-Backbone interact. energy: -0.926 local terms energy: -468.315343 where: bonds (distance) C4'-P energy: -87.899 bonds (distance) P-C4' energy: -70.741 flat angles C4'-P-C4' energy: -100.387 flat angles P-C4'-P energy: -60.695 tors. eta vs tors. theta energy: -148.593 Dist. restrs. and SS energy: 11.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -2119.531211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.531211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.324286 (E_RNA) where: Base-Base interactions energy: -1499.621 where: short stacking energy: -623.137 Base-Backbone interact. energy: -2.166 local terms energy: -624.537716 where: bonds (distance) C4'-P energy: -109.129 bonds (distance) P-C4' energy: -108.944 flat angles C4'-P-C4' energy: -126.469 flat angles P-C4'-P energy: -88.538 tors. eta vs tors. theta energy: -191.457 Dist. restrs. and SS energy: 6.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -2053.528687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.528687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.991868 (E_RNA) where: Base-Base interactions energy: -1464.503 where: short stacking energy: -600.299 Base-Backbone interact. energy: -2.329 local terms energy: -593.159924 where: bonds (distance) C4'-P energy: -97.702 bonds (distance) P-C4' energy: -99.148 flat angles C4'-P-C4' energy: -123.081 flat angles P-C4'-P energy: -82.427 tors. eta vs tors. theta energy: -190.803 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -2009.032517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.032517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.199812 (E_RNA) where: Base-Base interactions energy: -1437.428 where: short stacking energy: -597.839 Base-Backbone interact. energy: -1.012 local terms energy: -574.760172 where: bonds (distance) C4'-P energy: -90.528 bonds (distance) P-C4' energy: -101.123 flat angles C4'-P-C4' energy: -119.415 flat angles P-C4'-P energy: -80.482 tors. eta vs tors. theta energy: -183.213 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1994.775750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.775750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.544094 (E_RNA) where: Base-Base interactions energy: -1418.823 where: short stacking energy: -574.042 Base-Backbone interact. energy: 0.667 local terms energy: -581.388339 where: bonds (distance) C4'-P energy: -102.066 bonds (distance) P-C4' energy: -97.458 flat angles C4'-P-C4' energy: -115.082 flat angles P-C4'-P energy: -83.176 tors. eta vs tors. theta energy: -183.607 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1958.039593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.039593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.520220 (E_RNA) where: Base-Base interactions energy: -1397.348 where: short stacking energy: -563.768 Base-Backbone interact. energy: -2.135 local terms energy: -564.036769 where: bonds (distance) C4'-P energy: -83.280 bonds (distance) P-C4' energy: -95.774 flat angles C4'-P-C4' energy: -120.485 flat angles P-C4'-P energy: -88.437 tors. eta vs tors. theta energy: -176.061 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1901.620026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.620026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.949582 (E_RNA) where: Base-Base interactions energy: -1381.319 where: short stacking energy: -537.330 Base-Backbone interact. energy: -1.010 local terms energy: -525.620549 where: bonds (distance) C4'-P energy: -78.309 bonds (distance) P-C4' energy: -94.033 flat angles C4'-P-C4' energy: -106.627 flat angles P-C4'-P energy: -74.258 tors. eta vs tors. theta energy: -172.394 Dist. restrs. and SS energy: 6.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -1846.071361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.071361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.616419 (E_RNA) where: Base-Base interactions energy: -1326.722 where: short stacking energy: -521.256 Base-Backbone interact. energy: -1.105 local terms energy: -522.788818 where: bonds (distance) C4'-P energy: -74.580 bonds (distance) P-C4' energy: -90.555 flat angles C4'-P-C4' energy: -110.165 flat angles P-C4'-P energy: -72.480 tors. eta vs tors. theta energy: -175.009 Dist. restrs. and SS energy: 4.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -1811.006458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.006458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.768072 (E_RNA) where: Base-Base interactions energy: -1296.242 where: short stacking energy: -520.904 Base-Backbone interact. energy: -1.358 local terms energy: -518.168710 where: bonds (distance) C4'-P energy: -84.680 bonds (distance) P-C4' energy: -74.262 flat angles C4'-P-C4' energy: -120.064 flat angles P-C4'-P energy: -73.004 tors. eta vs tors. theta energy: -166.159 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -1681.261433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1681.261433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.730470 (E_RNA) where: Base-Base interactions energy: -1221.456 where: short stacking energy: -486.210 Base-Backbone interact. energy: 0.048 local terms energy: -467.322224 where: bonds (distance) C4'-P energy: -85.541 bonds (distance) P-C4' energy: -54.475 flat angles C4'-P-C4' energy: -100.749 flat angles P-C4'-P energy: -65.442 tors. eta vs tors. theta energy: -161.115 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -1659.652602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1659.652602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.591147 (E_RNA) where: Base-Base interactions energy: -1203.845 where: short stacking energy: -453.162 Base-Backbone interact. energy: 3.296 local terms energy: -468.042192 where: bonds (distance) C4'-P energy: -77.086 bonds (distance) P-C4' energy: -80.095 flat angles C4'-P-C4' energy: -99.782 flat angles P-C4'-P energy: -66.908 tors. eta vs tors. theta energy: -144.171 Dist. restrs. and SS energy: 8.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -2106.909299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.909299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2114.431379 (E_RNA) where: Base-Base interactions energy: -1494.846 where: short stacking energy: -604.679 Base-Backbone interact. energy: 1.131 local terms energy: -620.716646 where: bonds (distance) C4'-P energy: -102.511 bonds (distance) P-C4' energy: -114.365 flat angles C4'-P-C4' energy: -128.932 flat angles P-C4'-P energy: -83.362 tors. eta vs tors. theta energy: -191.547 Dist. restrs. and SS energy: 7.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -2071.906134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.906134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.374802 (E_RNA) where: Base-Base interactions energy: -1477.244 where: short stacking energy: -598.068 Base-Backbone interact. energy: -1.753 local terms energy: -597.377884 where: bonds (distance) C4'-P energy: -97.460 bonds (distance) P-C4' energy: -107.118 flat angles C4'-P-C4' energy: -124.158 flat angles P-C4'-P energy: -80.484 tors. eta vs tors. theta energy: -188.158 Dist. restrs. and SS energy: 4.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1998.342190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.342190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.881461 (E_RNA) where: Base-Base interactions energy: -1426.549 where: short stacking energy: -593.303 Base-Backbone interact. energy: -0.640 local terms energy: -575.692495 where: bonds (distance) C4'-P energy: -96.425 bonds (distance) P-C4' energy: -92.562 flat angles C4'-P-C4' energy: -116.925 flat angles P-C4'-P energy: -86.616 tors. eta vs tors. theta energy: -183.165 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1978.591795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.591795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.032918 (E_RNA) where: Base-Base interactions energy: -1444.093 where: short stacking energy: -573.929 Base-Backbone interact. energy: 0.895 local terms energy: -541.834945 where: bonds (distance) C4'-P energy: -83.408 bonds (distance) P-C4' energy: -92.498 flat angles C4'-P-C4' energy: -109.772 flat angles P-C4'-P energy: -78.341 tors. eta vs tors. theta energy: -177.816 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1913.532616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.532616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.081233 (E_RNA) where: Base-Base interactions energy: -1357.247 where: short stacking energy: -538.884 Base-Backbone interact. energy: -1.562 local terms energy: -560.272078 where: bonds (distance) C4'-P energy: -97.920 bonds (distance) P-C4' energy: -95.390 flat angles C4'-P-C4' energy: -110.733 flat angles P-C4'-P energy: -84.966 tors. eta vs tors. theta energy: -171.264 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -1909.173843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.173843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.824955 (E_RNA) where: Base-Base interactions energy: -1371.222 where: short stacking energy: -552.597 Base-Backbone interact. energy: -2.588 local terms energy: -543.014790 where: bonds (distance) C4'-P energy: -85.569 bonds (distance) P-C4' energy: -96.106 flat angles C4'-P-C4' energy: -105.006 flat angles P-C4'-P energy: -76.055 tors. eta vs tors. theta energy: -180.279 Dist. restrs. and SS energy: 7.651 (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: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1848.441336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.441336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.829671 (E_RNA) where: Base-Base interactions energy: -1324.779 where: short stacking energy: -538.416 Base-Backbone interact. energy: -1.559 local terms energy: -528.491969 where: bonds (distance) C4'-P energy: -83.481 bonds (distance) P-C4' energy: -88.787 flat angles C4'-P-C4' energy: -117.394 flat angles P-C4'-P energy: -73.244 tors. eta vs tors. theta energy: -165.586 Dist. restrs. and SS energy: 6.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -1821.608077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.608077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.716280 (E_RNA) where: Base-Base interactions energy: -1314.713 where: short stacking energy: -527.482 Base-Backbone interact. energy: -1.977 local terms energy: -511.026899 where: bonds (distance) C4'-P energy: -84.012 bonds (distance) P-C4' energy: -83.494 flat angles C4'-P-C4' energy: -112.613 flat angles P-C4'-P energy: -63.272 tors. eta vs tors. theta energy: -167.636 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -1677.042467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1677.042467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.134080 (E_RNA) where: Base-Base interactions energy: -1188.591 where: short stacking energy: -477.426 Base-Backbone interact. energy: -0.907 local terms energy: -497.635721 where: bonds (distance) C4'-P energy: -76.626 bonds (distance) P-C4' energy: -82.393 flat angles C4'-P-C4' energy: -118.808 flat angles P-C4'-P energy: -70.010 tors. eta vs tors. theta energy: -149.800 Dist. restrs. and SS energy: 10.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -1663.903485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.903485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.096779 (E_RNA) where: Base-Base interactions energy: -1164.955 where: short stacking energy: -480.663 Base-Backbone interact. energy: -1.348 local terms energy: -511.794068 where: bonds (distance) C4'-P energy: -99.525 bonds (distance) P-C4' energy: -86.972 flat angles C4'-P-C4' energy: -106.704 flat angles P-C4'-P energy: -66.765 tors. eta vs tors. theta energy: -151.828 Dist. restrs. and SS energy: 14.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -2095.295128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.295128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.643209 (E_RNA) where: Base-Base interactions energy: -1514.016 where: short stacking energy: -615.339 Base-Backbone interact. energy: -2.055 local terms energy: -583.572280 where: bonds (distance) C4'-P energy: -109.735 bonds (distance) P-C4' energy: -98.447 flat angles C4'-P-C4' energy: -115.554 flat angles P-C4'-P energy: -73.359 tors. eta vs tors. theta energy: -186.476 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -2052.461225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.461225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.501887 (E_RNA) where: Base-Base interactions energy: -1451.714 where: short stacking energy: -593.367 Base-Backbone interact. energy: -1.672 local terms energy: -607.116401 where: bonds (distance) C4'-P energy: -87.121 bonds (distance) P-C4' energy: -116.715 flat angles C4'-P-C4' energy: -127.771 flat angles P-C4'-P energy: -88.785 tors. eta vs tors. theta energy: -186.725 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -2030.756273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.756273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.407918 (E_RNA) where: Base-Base interactions energy: -1425.715 where: short stacking energy: -586.405 Base-Backbone interact. energy: -0.835 local terms energy: -608.858550 where: bonds (distance) C4'-P energy: -108.671 bonds (distance) P-C4' energy: -112.806 flat angles C4'-P-C4' energy: -120.292 flat angles P-C4'-P energy: -85.255 tors. eta vs tors. theta energy: -181.834 Dist. restrs. and SS energy: 4.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -2008.716806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.716806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.327321 (E_RNA) where: Base-Base interactions energy: -1419.901 where: short stacking energy: -571.517 Base-Backbone interact. energy: -0.183 local terms energy: -595.243036 where: bonds (distance) C4'-P energy: -106.827 bonds (distance) P-C4' energy: -100.027 flat angles C4'-P-C4' energy: -119.729 flat angles P-C4'-P energy: -81.843 tors. eta vs tors. theta energy: -186.817 Dist. restrs. and SS energy: 6.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1957.072366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1957.072366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.756704 (E_RNA) where: Base-Base interactions energy: -1397.922 where: short stacking energy: -559.200 Base-Backbone interact. energy: -1.300 local terms energy: -562.535163 where: bonds (distance) C4'-P energy: -94.720 bonds (distance) P-C4' energy: -98.442 flat angles C4'-P-C4' energy: -108.968 flat angles P-C4'-P energy: -73.608 tors. eta vs tors. theta energy: -186.797 Dist. restrs. and SS energy: 4.684 (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: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1894.705184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.705184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.125931 (E_RNA) where: Base-Base interactions energy: -1353.184 where: short stacking energy: -540.556 Base-Backbone interact. energy: 0.030 local terms energy: -547.971859 where: bonds (distance) C4'-P energy: -88.889 bonds (distance) P-C4' energy: -91.861 flat angles C4'-P-C4' energy: -112.366 flat angles P-C4'-P energy: -75.332 tors. eta vs tors. theta energy: -179.524 Dist. restrs. and SS energy: 6.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1834.001560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.001560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.661026 (E_RNA) where: Base-Base interactions energy: -1329.329 where: short stacking energy: -546.855 Base-Backbone interact. energy: -1.255 local terms energy: -510.076727 where: bonds (distance) C4'-P energy: -72.263 bonds (distance) P-C4' energy: -80.412 flat angles C4'-P-C4' energy: -108.668 flat angles P-C4'-P energy: -71.212 tors. eta vs tors. theta energy: -177.521 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -1783.760861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.760861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.148810 (E_RNA) where: Base-Base interactions energy: -1271.315 where: short stacking energy: -518.095 Base-Backbone interact. energy: -0.855 local terms energy: -518.978715 where: bonds (distance) C4'-P energy: -66.133 bonds (distance) P-C4' energy: -82.990 flat angles C4'-P-C4' energy: -119.778 flat angles P-C4'-P energy: -82.559 tors. eta vs tors. theta energy: -167.519 Dist. restrs. and SS energy: 7.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -1643.067473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1643.067473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.438259 (E_RNA) where: Base-Base interactions energy: -1180.941 where: short stacking energy: -475.366 Base-Backbone interact. energy: -0.163 local terms energy: -474.333847 where: bonds (distance) C4'-P energy: -83.746 bonds (distance) P-C4' energy: -79.276 flat angles C4'-P-C4' energy: -106.989 flat angles P-C4'-P energy: -59.086 tors. eta vs tors. theta energy: -145.237 Dist. restrs. and SS energy: 12.371 (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: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -1626.046380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.046380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.821389 (E_RNA) where: Base-Base interactions energy: -1201.908 where: short stacking energy: -472.007 Base-Backbone interact. energy: 0.224 local terms energy: -437.137125 where: bonds (distance) C4'-P energy: -76.169 bonds (distance) P-C4' energy: -58.929 flat angles C4'-P-C4' energy: -93.436 flat angles P-C4'-P energy: -57.512 tors. eta vs tors. theta energy: -151.091 Dist. restrs. and SS energy: 12.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -2095.371527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.371527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.141414 (E_RNA) where: Base-Base interactions energy: -1469.332 where: short stacking energy: -605.540 Base-Backbone interact. energy: -1.206 local terms energy: -629.603572 where: bonds (distance) C4'-P energy: -117.551 bonds (distance) P-C4' energy: -106.670 flat angles C4'-P-C4' energy: -123.308 flat angles P-C4'-P energy: -91.016 tors. eta vs tors. theta energy: -191.059 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -2070.679249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.679249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.362204 (E_RNA) where: Base-Base interactions energy: -1475.402 where: short stacking energy: -605.622 Base-Backbone interact. energy: -0.015 local terms energy: -602.945501 where: bonds (distance) C4'-P energy: -103.850 bonds (distance) P-C4' energy: -108.097 flat angles C4'-P-C4' energy: -119.697 flat angles P-C4'-P energy: -71.970 tors. eta vs tors. theta energy: -199.332 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -2023.028156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.028156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.202395 (E_RNA) where: Base-Base interactions energy: -1422.584 where: short stacking energy: -577.154 Base-Backbone interact. energy: -0.435 local terms energy: -604.183463 where: bonds (distance) C4'-P energy: -105.042 bonds (distance) P-C4' energy: -100.410 flat angles C4'-P-C4' energy: -119.800 flat angles P-C4'-P energy: -87.428 tors. eta vs tors. theta energy: -191.503 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: 4, replica: 2 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1982.451711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.451711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.530628 (E_RNA) where: Base-Base interactions energy: -1423.645 where: short stacking energy: -602.214 Base-Backbone interact. energy: -0.322 local terms energy: -563.563442 where: bonds (distance) C4'-P energy: -81.038 bonds (distance) P-C4' energy: -109.416 flat angles C4'-P-C4' energy: -120.150 flat angles P-C4'-P energy: -72.446 tors. eta vs tors. theta energy: -180.513 Dist. restrs. and SS energy: 5.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1953.457905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.457905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.440188 (E_RNA) where: Base-Base interactions energy: -1393.313 where: short stacking energy: -573.198 Base-Backbone interact. energy: -0.344 local terms energy: -565.783584 where: bonds (distance) C4'-P energy: -91.654 bonds (distance) P-C4' energy: -88.324 flat angles C4'-P-C4' energy: -121.348 flat angles P-C4'-P energy: -85.776 tors. eta vs tors. theta energy: -178.682 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1897.589424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.589424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1902.993024 (E_RNA) where: Base-Base interactions energy: -1363.195 where: short stacking energy: -541.235 Base-Backbone interact. energy: 0.388 local terms energy: -540.185450 where: bonds (distance) C4'-P energy: -91.561 bonds (distance) P-C4' energy: -78.350 flat angles C4'-P-C4' energy: -121.214 flat angles P-C4'-P energy: -69.378 tors. eta vs tors. theta energy: -179.682 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: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -1833.945089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.945089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.325628 (E_RNA) where: Base-Base interactions energy: -1303.406 where: short stacking energy: -526.005 Base-Backbone interact. energy: -0.807 local terms energy: -535.112336 where: bonds (distance) C4'-P energy: -80.286 bonds (distance) P-C4' energy: -105.944 flat angles C4'-P-C4' energy: -102.683 flat angles P-C4'-P energy: -71.643 tors. eta vs tors. theta energy: -174.557 Dist. restrs. and SS energy: 5.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -1758.354154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.354154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.023024 (E_RNA) where: Base-Base interactions energy: -1271.597 where: short stacking energy: -490.069 Base-Backbone interact. energy: 0.286 local terms energy: -491.711709 where: bonds (distance) C4'-P energy: -80.834 bonds (distance) P-C4' energy: -81.300 flat angles C4'-P-C4' energy: -111.681 flat angles P-C4'-P energy: -63.187 tors. eta vs tors. theta energy: -154.710 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -1679.551515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.551515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.651001 (E_RNA) where: Base-Base interactions energy: -1214.952 where: short stacking energy: -493.538 Base-Backbone interact. energy: -0.267 local terms energy: -472.431884 where: bonds (distance) C4'-P energy: -71.918 bonds (distance) P-C4' energy: -71.991 flat angles C4'-P-C4' energy: -106.264 flat angles P-C4'-P energy: -74.433 tors. eta vs tors. theta energy: -147.826 Dist. restrs. and SS energy: 8.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -1638.526668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.526668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.523306 (E_RNA) where: Base-Base interactions energy: -1182.850 where: short stacking energy: -494.272 Base-Backbone interact. energy: 0.722 local terms energy: -469.394776 where: bonds (distance) C4'-P energy: -64.970 bonds (distance) P-C4' energy: -94.949 flat angles C4'-P-C4' energy: -99.850 flat angles P-C4'-P energy: -57.740 tors. eta vs tors. theta energy: -151.885 Dist. restrs. and SS energy: 12.997 (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: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -2087.399868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2087.399868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.147426 (E_RNA) where: Base-Base interactions energy: -1474.010 where: short stacking energy: -631.067 Base-Backbone interact. energy: -0.271 local terms energy: -617.866268 where: bonds (distance) C4'-P energy: -98.906 bonds (distance) P-C4' energy: -108.314 flat angles C4'-P-C4' energy: -122.781 flat angles P-C4'-P energy: -95.144 tors. eta vs tors. theta energy: -192.720 Dist. restrs. and SS energy: 4.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -2049.660511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.660511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.066159 (E_RNA) where: Base-Base interactions energy: -1462.419 where: short stacking energy: -590.514 Base-Backbone interact. energy: 0.199 local terms energy: -591.845873 where: bonds (distance) C4'-P energy: -102.662 bonds (distance) P-C4' energy: -98.338 flat angles C4'-P-C4' energy: -120.151 flat angles P-C4'-P energy: -83.989 tors. eta vs tors. theta energy: -186.706 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -2031.195668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.195668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.118552 (E_RNA) where: Base-Base interactions energy: -1453.538 where: short stacking energy: -594.483 Base-Backbone interact. energy: -1.208 local terms energy: -579.372648 where: bonds (distance) C4'-P energy: -97.974 bonds (distance) P-C4' energy: -97.051 flat angles C4'-P-C4' energy: -123.681 flat angles P-C4'-P energy: -75.898 tors. eta vs tors. theta energy: -184.769 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: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1955.903983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.903983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.468670 (E_RNA) where: Base-Base interactions energy: -1381.390 where: short stacking energy: -572.888 Base-Backbone interact. energy: 0.634 local terms energy: -579.712062 where: bonds (distance) C4'-P energy: -99.921 bonds (distance) P-C4' energy: -102.288 flat angles C4'-P-C4' energy: -117.026 flat angles P-C4'-P energy: -78.399 tors. eta vs tors. theta energy: -182.077 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: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1937.880985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.880985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.509923 (E_RNA) where: Base-Base interactions energy: -1381.213 where: short stacking energy: -568.632 Base-Backbone interact. energy: -1.082 local terms energy: -560.215401 where: bonds (distance) C4'-P energy: -85.874 bonds (distance) P-C4' energy: -90.742 flat angles C4'-P-C4' energy: -125.520 flat angles P-C4'-P energy: -80.939 tors. eta vs tors. theta energy: -177.140 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -1881.403276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.403276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.043880 (E_RNA) where: Base-Base interactions energy: -1348.275 where: short stacking energy: -555.018 Base-Backbone interact. energy: -0.320 local terms energy: -539.448815 where: bonds (distance) C4'-P energy: -93.769 bonds (distance) P-C4' energy: -91.041 flat angles C4'-P-C4' energy: -108.462 flat angles P-C4'-P energy: -66.207 tors. eta vs tors. theta energy: -179.969 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: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -1857.430042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.430042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.637321 (E_RNA) where: Base-Base interactions energy: -1358.568 where: short stacking energy: -564.152 Base-Backbone interact. energy: -0.653 local terms energy: -502.415758 where: bonds (distance) C4'-P energy: -85.543 bonds (distance) P-C4' energy: -68.069 flat angles C4'-P-C4' energy: -102.775 flat angles P-C4'-P energy: -68.333 tors. eta vs tors. theta energy: -177.695 Dist. restrs. and SS energy: 4.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -1760.534253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.534253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1766.462484 (E_RNA) where: Base-Base interactions energy: -1253.674 where: short stacking energy: -513.135 Base-Backbone interact. energy: -1.348 local terms energy: -511.439917 where: bonds (distance) C4'-P energy: -88.828 bonds (distance) P-C4' energy: -92.011 flat angles C4'-P-C4' energy: -101.583 flat angles P-C4'-P energy: -66.765 tors. eta vs tors. theta energy: -162.254 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -1694.081377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.081377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.012226 (E_RNA) where: Base-Base interactions energy: -1210.582 where: short stacking energy: -471.229 Base-Backbone interact. energy: -0.500 local terms energy: -488.930828 where: bonds (distance) C4'-P energy: -79.479 bonds (distance) P-C4' energy: -89.784 flat angles C4'-P-C4' energy: -93.518 flat angles P-C4'-P energy: -69.096 tors. eta vs tors. theta energy: -157.054 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -1557.015092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.015092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1566.470283 (E_RNA) where: Base-Base interactions energy: -1117.045 where: short stacking energy: -438.486 Base-Backbone interact. energy: -0.683 local terms energy: -448.742438 where: bonds (distance) C4'-P energy: -66.580 bonds (distance) P-C4' energy: -96.574 flat angles C4'-P-C4' energy: -93.711 flat angles P-C4'-P energy: -58.799 tors. eta vs tors. theta energy: -133.078 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -2075.430628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.430628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.519010 (E_RNA) where: Base-Base interactions energy: -1463.663 where: short stacking energy: -599.202 Base-Backbone interact. energy: 0.216 local terms energy: -615.072096 where: bonds (distance) C4'-P energy: -101.917 bonds (distance) P-C4' energy: -108.853 flat angles C4'-P-C4' energy: -125.781 flat angles P-C4'-P energy: -85.678 tors. eta vs tors. theta energy: -192.842 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -2098.611257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.611257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.249891 (E_RNA) where: Base-Base interactions energy: -1485.784 where: short stacking energy: -610.484 Base-Backbone interact. energy: -1.089 local terms energy: -618.376320 where: bonds (distance) C4'-P energy: -105.680 bonds (distance) P-C4' energy: -106.566 flat angles C4'-P-C4' energy: -125.552 flat angles P-C4'-P energy: -88.953 tors. eta vs tors. theta energy: -191.625 Dist. restrs. and SS energy: 6.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -2023.083786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.083786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.467810 (E_RNA) where: Base-Base interactions energy: -1447.464 where: short stacking energy: -585.912 Base-Backbone interact. energy: 0.712 local terms energy: -579.715561 where: bonds (distance) C4'-P energy: -89.894 bonds (distance) P-C4' energy: -102.308 flat angles C4'-P-C4' energy: -118.272 flat angles P-C4'-P energy: -84.035 tors. eta vs tors. theta energy: -185.205 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1961.693554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.693554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.663538 (E_RNA) where: Base-Base interactions energy: -1411.627 where: short stacking energy: -563.901 Base-Backbone interact. energy: -0.094 local terms energy: -554.942871 where: bonds (distance) C4'-P energy: -87.456 bonds (distance) P-C4' energy: -88.940 flat angles C4'-P-C4' energy: -120.244 flat angles P-C4'-P energy: -79.485 tors. eta vs tors. theta energy: -178.818 Dist. restrs. and SS energy: 4.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1906.219531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1906.219531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.943796 (E_RNA) where: Base-Base interactions energy: -1348.501 where: short stacking energy: -551.221 Base-Backbone interact. energy: 0.507 local terms energy: -562.950308 where: bonds (distance) C4'-P energy: -104.876 bonds (distance) P-C4' energy: -95.736 flat angles C4'-P-C4' energy: -106.511 flat angles P-C4'-P energy: -85.329 tors. eta vs tors. theta energy: -170.499 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -1850.699804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.699804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.037664 (E_RNA) where: Base-Base interactions energy: -1337.182 where: short stacking energy: -542.668 Base-Backbone interact. energy: -0.053 local terms energy: -518.802479 where: bonds (distance) C4'-P energy: -79.197 bonds (distance) P-C4' energy: -79.252 flat angles C4'-P-C4' energy: -113.136 flat angles P-C4'-P energy: -73.125 tors. eta vs tors. theta energy: -174.092 Dist. restrs. and SS energy: 5.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -1788.601326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.601326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.325623 (E_RNA) where: Base-Base interactions energy: -1265.368 where: short stacking energy: -503.669 Base-Backbone interact. energy: -0.886 local terms energy: -529.071980 where: bonds (distance) C4'-P energy: -92.419 bonds (distance) P-C4' energy: -82.014 flat angles C4'-P-C4' energy: -112.622 flat angles P-C4'-P energy: -79.741 tors. eta vs tors. theta energy: -162.276 Dist. restrs. and SS energy: 6.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -1791.763283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.763283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.488650 (E_RNA) where: Base-Base interactions energy: -1281.542 where: short stacking energy: -527.992 Base-Backbone interact. energy: 0.679 local terms energy: -519.625677 where: bonds (distance) C4'-P energy: -87.626 bonds (distance) P-C4' energy: -94.510 flat angles C4'-P-C4' energy: -106.078 flat angles P-C4'-P energy: -64.351 tors. eta vs tors. theta energy: -167.061 Dist. restrs. and SS energy: 8.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -1724.332326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.332326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.240397 (E_RNA) where: Base-Base interactions energy: -1249.854 where: short stacking energy: -492.529 Base-Backbone interact. energy: -1.927 local terms energy: -477.458666 where: bonds (distance) C4'-P energy: -77.604 bonds (distance) P-C4' energy: -80.729 flat angles C4'-P-C4' energy: -98.831 flat angles P-C4'-P energy: -62.998 tors. eta vs tors. theta energy: -157.296 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -1567.500794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.500794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1577.203416 (E_RNA) where: Base-Base interactions energy: -1153.816 where: short stacking energy: -445.049 Base-Backbone interact. energy: -2.650 local terms energy: -420.737234 where: bonds (distance) C4'-P energy: -73.326 bonds (distance) P-C4' energy: -69.356 flat angles C4'-P-C4' energy: -104.588 flat angles P-C4'-P energy: -42.599 tors. eta vs tors. theta energy: -130.866 Dist. restrs. and SS energy: 9.703 (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: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -2079.936979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.936979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.769998 (E_RNA) where: Base-Base interactions energy: -1481.678 where: short stacking energy: -607.694 Base-Backbone interact. energy: 1.930 local terms energy: -605.021361 where: bonds (distance) C4'-P energy: -92.445 bonds (distance) P-C4' energy: -108.318 flat angles C4'-P-C4' energy: -126.005 flat angles P-C4'-P energy: -90.126 tors. eta vs tors. theta energy: -188.127 Dist. restrs. and SS energy: 4.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -2058.314641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.314641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.781529 (E_RNA) where: Base-Base interactions energy: -1461.269 where: short stacking energy: -582.190 Base-Backbone interact. energy: 0.454 local terms energy: -603.966114 where: bonds (distance) C4'-P energy: -104.714 bonds (distance) P-C4' energy: -103.044 flat angles C4'-P-C4' energy: -121.472 flat angles P-C4'-P energy: -89.973 tors. eta vs tors. theta energy: -184.764 Dist. restrs. and SS energy: 6.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -2028.713493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.713493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.239022 (E_RNA) where: Base-Base interactions energy: -1445.653 where: short stacking energy: -596.189 Base-Backbone interact. energy: -1.386 local terms energy: -587.200522 where: bonds (distance) C4'-P energy: -96.157 bonds (distance) P-C4' energy: -115.877 flat angles C4'-P-C4' energy: -114.940 flat angles P-C4'-P energy: -81.976 tors. eta vs tors. theta energy: -178.251 Dist. restrs. and SS energy: 5.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1961.462351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.462351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.913853 (E_RNA) where: Base-Base interactions energy: -1394.488 where: short stacking energy: -557.553 Base-Backbone interact. energy: 0.258 local terms energy: -572.683361 where: bonds (distance) C4'-P energy: -94.687 bonds (distance) P-C4' energy: -100.042 flat angles C4'-P-C4' energy: -112.629 flat angles P-C4'-P energy: -80.745 tors. eta vs tors. theta energy: -184.580 Dist. restrs. and SS energy: 5.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1903.165654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.165654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.395597 (E_RNA) where: Base-Base interactions energy: -1340.182 where: short stacking energy: -560.531 Base-Backbone interact. energy: -0.336 local terms energy: -566.877822 where: bonds (distance) C4'-P energy: -103.326 bonds (distance) P-C4' energy: -94.623 flat angles C4'-P-C4' energy: -113.340 flat angles P-C4'-P energy: -75.136 tors. eta vs tors. theta energy: -180.453 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -1886.925554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.925554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.999701 (E_RNA) where: Base-Base interactions energy: -1346.287 where: short stacking energy: -555.197 Base-Backbone interact. energy: -0.128 local terms energy: -544.584085 where: bonds (distance) C4'-P energy: -92.417 bonds (distance) P-C4' energy: -86.525 flat angles C4'-P-C4' energy: -110.973 flat angles P-C4'-P energy: -79.425 tors. eta vs tors. theta energy: -175.244 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -1808.846678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.846678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.566832 (E_RNA) where: Base-Base interactions energy: -1296.102 where: short stacking energy: -518.212 Base-Backbone interact. energy: -1.395 local terms energy: -516.070511 where: bonds (distance) C4'-P energy: -97.563 bonds (distance) P-C4' energy: -88.192 flat angles C4'-P-C4' energy: -94.506 flat angles P-C4'-P energy: -69.921 tors. eta vs tors. theta energy: -165.889 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -1784.236881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.236881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.961988 (E_RNA) where: Base-Base interactions energy: -1279.438 where: short stacking energy: -512.659 Base-Backbone interact. energy: 1.137 local terms energy: -509.660400 where: bonds (distance) C4'-P energy: -68.635 bonds (distance) P-C4' energy: -79.006 flat angles C4'-P-C4' energy: -114.622 flat angles P-C4'-P energy: -82.804 tors. eta vs tors. theta energy: -164.593 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -1721.779002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.779002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1732.170410 (E_RNA) where: Base-Base interactions energy: -1250.558 where: short stacking energy: -515.006 Base-Backbone interact. energy: -0.140 local terms energy: -481.472339 where: bonds (distance) C4'-P energy: -78.880 bonds (distance) P-C4' energy: -65.246 flat angles C4'-P-C4' energy: -102.889 flat angles P-C4'-P energy: -67.997 tors. eta vs tors. theta energy: -166.461 Dist. restrs. and SS energy: 10.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -1545.477242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1545.477242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1562.632040 (E_RNA) where: Base-Base interactions energy: -1098.331 where: short stacking energy: -441.749 Base-Backbone interact. energy: -2.144 local terms energy: -462.157821 where: bonds (distance) C4'-P energy: -81.248 bonds (distance) P-C4' energy: -71.176 flat angles C4'-P-C4' energy: -103.470 flat angles P-C4'-P energy: -63.655 tors. eta vs tors. theta energy: -142.609 Dist. restrs. and SS energy: 17.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -2075.093570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.093570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.582051 (E_RNA) where: Base-Base interactions energy: -1489.670 where: short stacking energy: -635.406 Base-Backbone interact. energy: -0.687 local terms energy: -589.224689 where: bonds (distance) C4'-P energy: -98.028 bonds (distance) P-C4' energy: -104.716 flat angles C4'-P-C4' energy: -109.008 flat angles P-C4'-P energy: -83.450 tors. eta vs tors. theta energy: -194.022 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -2066.705651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.705651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.385856 (E_RNA) where: Base-Base interactions energy: -1461.484 where: short stacking energy: -594.617 Base-Backbone interact. energy: -2.118 local terms energy: -609.784127 where: bonds (distance) C4'-P energy: -92.687 bonds (distance) P-C4' energy: -109.653 flat angles C4'-P-C4' energy: -124.176 flat angles P-C4'-P energy: -92.673 tors. eta vs tors. theta energy: -190.595 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: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -2015.497048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.497048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.700531 (E_RNA) where: Base-Base interactions energy: -1442.664 where: short stacking energy: -578.835 Base-Backbone interact. energy: -1.724 local terms energy: -574.311887 where: bonds (distance) C4'-P energy: -104.880 bonds (distance) P-C4' energy: -99.798 flat angles C4'-P-C4' energy: -120.070 flat angles P-C4'-P energy: -72.984 tors. eta vs tors. theta energy: -176.580 Dist. restrs. and SS energy: 3.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1988.967891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1988.967891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1993.055855 (E_RNA) where: Base-Base interactions energy: -1421.353 where: short stacking energy: -579.696 Base-Backbone interact. energy: -0.990 local terms energy: -570.712033 where: bonds (distance) C4'-P energy: -103.929 bonds (distance) P-C4' energy: -91.927 flat angles C4'-P-C4' energy: -116.453 flat angles P-C4'-P energy: -78.424 tors. eta vs tors. theta energy: -179.979 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: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1918.482227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.482227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.914861 (E_RNA) where: Base-Base interactions energy: -1375.555 where: short stacking energy: -570.735 Base-Backbone interact. energy: -0.081 local terms energy: -547.278097 where: bonds (distance) C4'-P energy: -94.747 bonds (distance) P-C4' energy: -95.153 flat angles C4'-P-C4' energy: -112.780 flat angles P-C4'-P energy: -64.507 tors. eta vs tors. theta energy: -180.090 Dist. restrs. and SS energy: 4.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1861.704551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.704551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1866.066179 (E_RNA) where: Base-Base interactions energy: -1326.595 where: short stacking energy: -543.447 Base-Backbone interact. energy: -0.503 local terms energy: -538.967689 where: bonds (distance) C4'-P energy: -73.925 bonds (distance) P-C4' energy: -84.819 flat angles C4'-P-C4' energy: -119.256 flat angles P-C4'-P energy: -87.698 tors. eta vs tors. theta energy: -173.269 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: 7, replica: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1826.833566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.833566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.746248 (E_RNA) where: Base-Base interactions energy: -1278.382 where: short stacking energy: -517.151 Base-Backbone interact. energy: -1.186 local terms energy: -552.178830 where: bonds (distance) C4'-P energy: -96.860 bonds (distance) P-C4' energy: -86.379 flat angles C4'-P-C4' energy: -124.077 flat angles P-C4'-P energy: -81.963 tors. eta vs tors. theta energy: -162.900 Dist. restrs. and SS energy: 4.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -1816.191352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.191352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.721110 (E_RNA) where: Base-Base interactions energy: -1323.297 where: short stacking energy: -524.456 Base-Backbone interact. energy: 0.371 local terms energy: -498.794374 where: bonds (distance) C4'-P energy: -70.020 bonds (distance) P-C4' energy: -90.292 flat angles C4'-P-C4' energy: -97.361 flat angles P-C4'-P energy: -77.607 tors. eta vs tors. theta energy: -163.514 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -1699.490234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.490234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.334274 (E_RNA) where: Base-Base interactions energy: -1215.405 where: short stacking energy: -488.673 Base-Backbone interact. energy: -1.547 local terms energy: -489.382218 where: bonds (distance) C4'-P energy: -72.843 bonds (distance) P-C4' energy: -88.528 flat angles C4'-P-C4' energy: -106.817 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -157.811 Dist. restrs. and SS energy: 6.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -1590.910131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1590.910131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.884538 (E_RNA) where: Base-Base interactions energy: -1145.356 where: short stacking energy: -445.062 Base-Backbone interact. energy: -2.574 local terms energy: -451.955198 where: bonds (distance) C4'-P energy: -69.573 bonds (distance) P-C4' energy: -76.079 flat angles C4'-P-C4' energy: -88.308 flat angles P-C4'-P energy: -72.169 tors. eta vs tors. theta energy: -145.827 Dist. restrs. and SS energy: 8.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -2094.403175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.403175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.848781 (E_RNA) where: Base-Base interactions energy: -1484.194 where: short stacking energy: -617.363 Base-Backbone interact. energy: -1.731 local terms energy: -612.923833 where: bonds (distance) C4'-P energy: -104.525 bonds (distance) P-C4' energy: -111.269 flat angles C4'-P-C4' energy: -124.904 flat angles P-C4'-P energy: -89.473 tors. eta vs tors. theta energy: -182.753 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -2069.374748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.374748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.627190 (E_RNA) where: Base-Base interactions energy: -1486.916 where: short stacking energy: -605.598 Base-Backbone interact. energy: 1.705 local terms energy: -593.415606 where: bonds (distance) C4'-P energy: -93.840 bonds (distance) P-C4' energy: -104.079 flat angles C4'-P-C4' energy: -122.750 flat angles P-C4'-P energy: -84.276 tors. eta vs tors. theta energy: -188.471 Dist. restrs. and SS energy: 9.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -2029.855083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.855083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.501732 (E_RNA) where: Base-Base interactions energy: -1470.292 where: short stacking energy: -608.961 Base-Backbone interact. energy: -0.546 local terms energy: -563.663685 where: bonds (distance) C4'-P energy: -99.200 bonds (distance) P-C4' energy: -93.996 flat angles C4'-P-C4' energy: -118.013 flat angles P-C4'-P energy: -74.761 tors. eta vs tors. theta energy: -177.694 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1978.091003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.091003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.600176 (E_RNA) where: Base-Base interactions energy: -1403.374 where: short stacking energy: -589.924 Base-Backbone interact. energy: -0.949 local terms energy: -578.276544 where: bonds (distance) C4'-P energy: -84.506 bonds (distance) P-C4' energy: -102.520 flat angles C4'-P-C4' energy: -125.952 flat angles P-C4'-P energy: -78.752 tors. eta vs tors. theta energy: -186.546 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1919.549205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.549205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.641814 (E_RNA) where: Base-Base interactions energy: -1362.089 where: short stacking energy: -558.989 Base-Backbone interact. energy: 1.434 local terms energy: -563.987039 where: bonds (distance) C4'-P energy: -86.822 bonds (distance) P-C4' energy: -102.293 flat angles C4'-P-C4' energy: -117.885 flat angles P-C4'-P energy: -76.173 tors. eta vs tors. theta energy: -180.814 Dist. restrs. and SS energy: 5.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -1879.311132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1879.311132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.594874 (E_RNA) where: Base-Base interactions energy: -1337.656 where: short stacking energy: -534.180 Base-Backbone interact. energy: -1.146 local terms energy: -545.792089 where: bonds (distance) C4'-P energy: -93.111 bonds (distance) P-C4' energy: -107.465 flat angles C4'-P-C4' energy: -101.092 flat angles P-C4'-P energy: -74.572 tors. eta vs tors. theta energy: -169.551 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -1824.033878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.033878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1830.054897 (E_RNA) where: Base-Base interactions energy: -1290.355 where: short stacking energy: -521.373 Base-Backbone interact. energy: 3.268 local terms energy: -542.967384 where: bonds (distance) C4'-P energy: -100.549 bonds (distance) P-C4' energy: -90.541 flat angles C4'-P-C4' energy: -108.211 flat angles P-C4'-P energy: -72.369 tors. eta vs tors. theta energy: -171.298 Dist. restrs. and SS energy: 6.021 (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: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -1810.831258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1810.831258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.028571 (E_RNA) where: Base-Base interactions energy: -1291.423 where: short stacking energy: -521.295 Base-Backbone interact. energy: -2.202 local terms energy: -523.404288 where: bonds (distance) C4'-P energy: -76.266 bonds (distance) P-C4' energy: -82.646 flat angles C4'-P-C4' energy: -116.235 flat angles P-C4'-P energy: -76.807 tors. eta vs tors. theta energy: -171.450 Dist. restrs. and SS energy: 6.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -1760.857597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.857597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.465506 (E_RNA) where: Base-Base interactions energy: -1273.610 where: short stacking energy: -520.246 Base-Backbone interact. energy: -1.553 local terms energy: -492.302379 where: bonds (distance) C4'-P energy: -85.158 bonds (distance) P-C4' energy: -67.986 flat angles C4'-P-C4' energy: -114.644 flat angles P-C4'-P energy: -72.142 tors. eta vs tors. theta energy: -152.372 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -1620.064276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.064276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.704875 (E_RNA) where: Base-Base interactions energy: -1157.716 where: short stacking energy: -460.276 Base-Backbone interact. energy: -0.275 local terms energy: -471.713818 where: bonds (distance) C4'-P energy: -77.971 bonds (distance) P-C4' energy: -73.841 flat angles C4'-P-C4' energy: -95.500 flat angles P-C4'-P energy: -74.836 tors. eta vs tors. theta energy: -149.566 Dist. restrs. and SS energy: 9.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -2106.675408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.675408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.006672 (E_RNA) where: Base-Base interactions energy: -1509.921 where: short stacking energy: -610.798 Base-Backbone interact. energy: -0.602 local terms energy: -605.483637 where: bonds (distance) C4'-P energy: -102.433 bonds (distance) P-C4' energy: -105.185 flat angles C4'-P-C4' energy: -123.245 flat angles P-C4'-P energy: -83.782 tors. eta vs tors. theta energy: -190.839 Dist. restrs. and SS energy: 9.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -2088.289062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.289062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.712042 (E_RNA) where: Base-Base interactions energy: -1459.252 where: short stacking energy: -603.561 Base-Backbone interact. energy: -0.984 local terms energy: -632.476070 where: bonds (distance) C4'-P energy: -117.048 bonds (distance) P-C4' energy: -106.190 flat angles C4'-P-C4' energy: -121.968 flat angles P-C4'-P energy: -96.582 tors. eta vs tors. theta energy: -190.689 Dist. restrs. and SS energy: 4.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -2034.191214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.191214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.880025 (E_RNA) where: Base-Base interactions energy: -1437.706 where: short stacking energy: -578.624 Base-Backbone interact. energy: -2.121 local terms energy: -600.053268 where: bonds (distance) C4'-P energy: -94.341 bonds (distance) P-C4' energy: -102.032 flat angles C4'-P-C4' energy: -135.768 flat angles P-C4'-P energy: -83.042 tors. eta vs tors. theta energy: -184.870 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1958.704153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.704153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.275687 (E_RNA) where: Base-Base interactions energy: -1400.916 where: short stacking energy: -588.971 Base-Backbone interact. energy: -0.969 local terms energy: -561.390246 where: bonds (distance) C4'-P energy: -90.896 bonds (distance) P-C4' energy: -99.042 flat angles C4'-P-C4' energy: -114.429 flat angles P-C4'-P energy: -72.372 tors. eta vs tors. theta energy: -184.652 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1915.539912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.539912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.172196 (E_RNA) where: Base-Base interactions energy: -1372.961 where: short stacking energy: -560.109 Base-Backbone interact. energy: 0.321 local terms energy: -548.532767 where: bonds (distance) C4'-P energy: -89.218 bonds (distance) P-C4' energy: -101.563 flat angles C4'-P-C4' energy: -118.856 flat angles P-C4'-P energy: -66.081 tors. eta vs tors. theta energy: -172.815 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: 6, replica: 3 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -1877.686996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.686996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1883.697606 (E_RNA) where: Base-Base interactions energy: -1342.890 where: short stacking energy: -542.148 Base-Backbone interact. energy: -0.627 local terms energy: -540.180485 where: bonds (distance) C4'-P energy: -97.064 bonds (distance) P-C4' energy: -80.753 flat angles C4'-P-C4' energy: -111.355 flat angles P-C4'-P energy: -73.352 tors. eta vs tors. theta energy: -177.657 Dist. restrs. and SS energy: 6.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -1835.676053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.676053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.371207 (E_RNA) where: Base-Base interactions energy: -1333.785 where: short stacking energy: -527.677 Base-Backbone interact. energy: -0.194 local terms energy: -506.392490 where: bonds (distance) C4'-P energy: -86.157 bonds (distance) P-C4' energy: -75.009 flat angles C4'-P-C4' energy: -104.674 flat angles P-C4'-P energy: -71.125 tors. eta vs tors. theta energy: -169.427 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: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -1778.407446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.407446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.153028 (E_RNA) where: Base-Base interactions energy: -1284.410 where: short stacking energy: -527.225 Base-Backbone interact. energy: -1.898 local terms energy: -498.845919 where: bonds (distance) C4'-P energy: -76.157 bonds (distance) P-C4' energy: -84.354 flat angles C4'-P-C4' energy: -110.261 flat angles P-C4'-P energy: -58.000 tors. eta vs tors. theta energy: -170.073 Dist. restrs. and SS energy: 6.746 (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: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -1724.587950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.587950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.803845 (E_RNA) where: Base-Base interactions energy: -1232.578 where: short stacking energy: -493.214 Base-Backbone interact. energy: -0.072 local terms energy: -498.154401 where: bonds (distance) C4'-P energy: -82.117 bonds (distance) P-C4' energy: -88.160 flat angles C4'-P-C4' energy: -111.539 flat angles P-C4'-P energy: -61.818 tors. eta vs tors. theta energy: -154.520 Dist. restrs. and SS energy: 6.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -1632.802840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.802840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.143497 (E_RNA) where: Base-Base interactions energy: -1172.853 where: short stacking energy: -461.392 Base-Backbone interact. energy: -1.292 local terms energy: -468.998459 where: bonds (distance) C4'-P energy: -83.374 bonds (distance) P-C4' energy: -86.763 flat angles C4'-P-C4' energy: -88.638 flat angles P-C4'-P energy: -65.096 tors. eta vs tors. theta energy: -145.128 Dist. restrs. and SS energy: 10.341 (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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -2100.942877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.942877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.519393 (E_RNA) where: Base-Base interactions energy: -1494.676 where: short stacking energy: -603.523 Base-Backbone interact. energy: -0.598 local terms energy: -614.245152 where: bonds (distance) C4'-P energy: -106.970 bonds (distance) P-C4' energy: -105.459 flat angles C4'-P-C4' energy: -130.015 flat angles P-C4'-P energy: -83.349 tors. eta vs tors. theta energy: -188.452 Dist. restrs. and SS energy: 8.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -2061.211481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.211481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.444563 (E_RNA) where: Base-Base interactions energy: -1458.764 where: short stacking energy: -602.340 Base-Backbone interact. energy: 1.180 local terms energy: -607.861065 where: bonds (distance) C4'-P energy: -101.315 bonds (distance) P-C4' energy: -104.024 flat angles C4'-P-C4' energy: -131.359 flat angles P-C4'-P energy: -84.842 tors. eta vs tors. theta energy: -186.321 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: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -2025.727022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.727022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.369932 (E_RNA) where: Base-Base interactions energy: -1446.320 where: short stacking energy: -609.319 Base-Backbone interact. energy: 1.049 local terms energy: -590.099017 where: bonds (distance) C4'-P energy: -95.616 bonds (distance) P-C4' energy: -93.858 flat angles C4'-P-C4' energy: -123.556 flat angles P-C4'-P energy: -87.995 tors. eta vs tors. theta energy: -189.074 Dist. restrs. and SS energy: 9.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1960.673092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.673092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.731100 (E_RNA) where: Base-Base interactions energy: -1382.096 where: short stacking energy: -559.195 Base-Backbone interact. energy: -0.645 local terms energy: -587.990638 where: bonds (distance) C4'-P energy: -99.953 bonds (distance) P-C4' energy: -95.550 flat angles C4'-P-C4' energy: -122.987 flat angles P-C4'-P energy: -83.369 tors. eta vs tors. theta energy: -186.132 Dist. restrs. and SS energy: 10.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1919.844383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.844383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.017536 (E_RNA) where: Base-Base interactions energy: -1378.792 where: short stacking energy: -544.408 Base-Backbone interact. energy: -0.885 local terms energy: -544.340603 where: bonds (distance) C4'-P energy: -84.028 bonds (distance) P-C4' energy: -96.618 flat angles C4'-P-C4' energy: -105.294 flat angles P-C4'-P energy: -80.303 tors. eta vs tors. theta energy: -178.098 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: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -1905.413648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.413648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.436972 (E_RNA) where: Base-Base interactions energy: -1374.085 where: short stacking energy: -560.310 Base-Backbone interact. energy: 0.293 local terms energy: -535.644698 where: bonds (distance) C4'-P energy: -90.988 bonds (distance) P-C4' energy: -78.868 flat angles C4'-P-C4' energy: -126.276 flat angles P-C4'-P energy: -67.511 tors. eta vs tors. theta energy: -172.002 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: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -1815.960865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.960865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.031820 (E_RNA) where: Base-Base interactions energy: -1284.496 where: short stacking energy: -522.748 Base-Backbone interact. energy: -0.063 local terms energy: -535.471905 where: bonds (distance) C4'-P energy: -104.586 bonds (distance) P-C4' energy: -92.872 flat angles C4'-P-C4' energy: -106.738 flat angles P-C4'-P energy: -61.328 tors. eta vs tors. theta energy: -169.948 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -1759.540261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.540261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.027165 (E_RNA) where: Base-Base interactions energy: -1275.625 where: short stacking energy: -498.856 Base-Backbone interact. energy: 5.653 local terms energy: -497.055197 where: bonds (distance) C4'-P energy: -74.837 bonds (distance) P-C4' energy: -87.747 flat angles C4'-P-C4' energy: -109.309 flat angles P-C4'-P energy: -68.667 tors. eta vs tors. theta energy: -156.496 Dist. restrs. and SS energy: 7.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -1778.069260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.069260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.450750 (E_RNA) where: Base-Base interactions energy: -1267.726 where: short stacking energy: -511.575 Base-Backbone interact. energy: -1.273 local terms energy: -517.451775 where: bonds (distance) C4'-P energy: -93.047 bonds (distance) P-C4' energy: -99.133 flat angles C4'-P-C4' energy: -106.627 flat angles P-C4'-P energy: -64.028 tors. eta vs tors. theta energy: -154.616 Dist. restrs. and SS energy: 8.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -1588.725972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.725972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.427580 (E_RNA) where: Base-Base interactions energy: -1157.440 where: short stacking energy: -450.026 Base-Backbone interact. energy: -1.028 local terms energy: -445.959106 where: bonds (distance) C4'-P energy: -79.347 bonds (distance) P-C4' energy: -80.327 flat angles C4'-P-C4' energy: -95.495 flat angles P-C4'-P energy: -63.518 tors. eta vs tors. theta energy: -127.272 Dist. restrs. and SS energy: 15.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -2111.842292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.842292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.971006 (E_RNA) where: Base-Base interactions energy: -1506.705 where: short stacking energy: -608.574 Base-Backbone interact. energy: -0.470 local terms energy: -611.795828 where: bonds (distance) C4'-P energy: -104.476 bonds (distance) P-C4' energy: -104.350 flat angles C4'-P-C4' energy: -119.203 flat angles P-C4'-P energy: -95.346 tors. eta vs tors. theta energy: -188.422 Dist. restrs. and SS energy: 7.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -2056.269785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.269785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.649078 (E_RNA) where: Base-Base interactions energy: -1454.153 where: short stacking energy: -601.307 Base-Backbone interact. energy: -0.622 local terms energy: -605.874865 where: bonds (distance) C4'-P energy: -90.855 bonds (distance) P-C4' energy: -112.450 flat angles C4'-P-C4' energy: -128.592 flat angles P-C4'-P energy: -80.487 tors. eta vs tors. theta energy: -193.490 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -2037.174765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.174765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.241340 (E_RNA) where: Base-Base interactions energy: -1458.009 where: short stacking energy: -599.424 Base-Backbone interact. energy: -1.273 local terms energy: -581.959125 where: bonds (distance) C4'-P energy: -89.652 bonds (distance) P-C4' energy: -102.924 flat angles C4'-P-C4' energy: -113.273 flat angles P-C4'-P energy: -85.229 tors. eta vs tors. theta energy: -190.882 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1960.881244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.881244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.606548 (E_RNA) where: Base-Base interactions energy: -1377.217 where: short stacking energy: -572.704 Base-Backbone interact. energy: -0.688 local terms energy: -587.701050 where: bonds (distance) C4'-P energy: -98.788 bonds (distance) P-C4' energy: -91.027 flat angles C4'-P-C4' energy: -126.725 flat angles P-C4'-P energy: -80.880 tors. eta vs tors. theta energy: -190.281 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1887.651953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1887.651953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.278683 (E_RNA) where: Base-Base interactions energy: -1333.060 where: short stacking energy: -540.179 Base-Backbone interact. energy: -1.704 local terms energy: -560.515158 where: bonds (distance) C4'-P energy: -91.002 bonds (distance) P-C4' energy: -98.313 flat angles C4'-P-C4' energy: -116.021 flat angles P-C4'-P energy: -84.293 tors. eta vs tors. theta energy: -170.885 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -1882.805351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.805351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.995706 (E_RNA) where: Base-Base interactions energy: -1337.681 where: short stacking energy: -539.264 Base-Backbone interact. energy: 0.356 local terms energy: -550.671291 where: bonds (distance) C4'-P energy: -74.677 bonds (distance) P-C4' energy: -92.668 flat angles C4'-P-C4' energy: -118.862 flat angles P-C4'-P energy: -80.471 tors. eta vs tors. theta energy: -183.993 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -1787.611663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.611663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.839885 (E_RNA) where: Base-Base interactions energy: -1301.260 where: short stacking energy: -510.221 Base-Backbone interact. energy: -2.056 local terms energy: -491.523989 where: bonds (distance) C4'-P energy: -94.574 bonds (distance) P-C4' energy: -86.770 flat angles C4'-P-C4' energy: -98.101 flat angles P-C4'-P energy: -50.194 tors. eta vs tors. theta energy: -161.886 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: 8, replica: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -1752.547585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.547585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.254039 (E_RNA) where: Base-Base interactions energy: -1260.151 where: short stacking energy: -516.202 Base-Backbone interact. energy: 0.472 local terms energy: -501.574427 where: bonds (distance) C4'-P energy: -82.782 bonds (distance) P-C4' energy: -84.749 flat angles C4'-P-C4' energy: -109.574 flat angles P-C4'-P energy: -71.080 tors. eta vs tors. theta energy: -153.389 Dist. restrs. and SS energy: 8.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -1757.823416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.823416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.031817 (E_RNA) where: Base-Base interactions energy: -1239.190 where: short stacking energy: -480.982 Base-Backbone interact. energy: 1.616 local terms energy: -526.458153 where: bonds (distance) C4'-P energy: -93.231 bonds (distance) P-C4' energy: -79.607 flat angles C4'-P-C4' energy: -111.824 flat angles P-C4'-P energy: -84.491 tors. eta vs tors. theta energy: -157.305 Dist. restrs. and SS energy: 6.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -1592.734087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.734087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.103400 (E_RNA) where: Base-Base interactions energy: -1168.317 where: short stacking energy: -459.666 Base-Backbone interact. energy: 0.694 local terms energy: -438.479499 where: bonds (distance) C4'-P energy: -52.310 bonds (distance) P-C4' energy: -81.162 flat angles C4'-P-C4' energy: -97.781 flat angles P-C4'-P energy: -66.127 tors. eta vs tors. theta energy: -141.100 Dist. restrs. and SS energy: 13.369 (S_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: 317 Temperature: 0.900000 Total energy: -2113.624917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.624917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.446935 (E_RNA) where: Base-Base interactions energy: -1504.719 where: short stacking energy: -598.409 Base-Backbone interact. energy: -0.927 local terms energy: -613.800702 where: bonds (distance) C4'-P energy: -100.270 bonds (distance) P-C4' energy: -108.737 flat angles C4'-P-C4' energy: -130.222 flat angles P-C4'-P energy: -84.179 tors. eta vs tors. theta energy: -190.393 Dist. restrs. and SS energy: 5.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -2054.190247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.190247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.148023 (E_RNA) where: Base-Base interactions energy: -1452.343 where: short stacking energy: -606.719 Base-Backbone interact. energy: -1.205 local terms energy: -604.599937 where: bonds (distance) C4'-P energy: -95.725 bonds (distance) P-C4' energy: -104.822 flat angles C4'-P-C4' energy: -128.347 flat angles P-C4'-P energy: -86.311 tors. eta vs tors. theta energy: -189.396 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -2060.750392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.750392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.874437 (E_RNA) where: Base-Base interactions energy: -1445.871 where: short stacking energy: -626.384 Base-Backbone interact. energy: -2.282 local terms energy: -620.721250 where: bonds (distance) C4'-P energy: -107.143 bonds (distance) P-C4' energy: -100.884 flat angles C4'-P-C4' energy: -130.793 flat angles P-C4'-P energy: -87.078 tors. eta vs tors. theta energy: -194.823 Dist. restrs. and SS energy: 8.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1955.887208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.887208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.046446 (E_RNA) where: Base-Base interactions energy: -1381.162 where: short stacking energy: -565.987 Base-Backbone interact. energy: -2.245 local terms energy: -577.639365 where: bonds (distance) C4'-P energy: -93.775 bonds (distance) P-C4' energy: -106.519 flat angles C4'-P-C4' energy: -119.289 flat angles P-C4'-P energy: -90.131 tors. eta vs tors. theta energy: -167.926 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1914.055128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.055128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1919.055789 (E_RNA) where: Base-Base interactions energy: -1375.244 where: short stacking energy: -559.115 Base-Backbone interact. energy: -0.413 local terms energy: -543.399090 where: bonds (distance) C4'-P energy: -71.065 bonds (distance) P-C4' energy: -89.567 flat angles C4'-P-C4' energy: -119.961 flat angles P-C4'-P energy: -81.478 tors. eta vs tors. theta energy: -181.328 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: 6, replica: 3 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -1836.606970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.606970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.440935 (E_RNA) where: Base-Base interactions energy: -1311.450 where: short stacking energy: -546.285 Base-Backbone interact. energy: -1.395 local terms energy: -529.595887 where: bonds (distance) C4'-P energy: -99.306 bonds (distance) P-C4' energy: -83.684 flat angles C4'-P-C4' energy: -110.663 flat angles P-C4'-P energy: -66.728 tors. eta vs tors. theta energy: -169.214 Dist. restrs. and SS energy: 5.834 (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: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1822.738697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.738697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.768003 (E_RNA) where: Base-Base interactions energy: -1301.483 where: short stacking energy: -521.244 Base-Backbone interact. energy: -1.257 local terms energy: -525.028351 where: bonds (distance) C4'-P energy: -73.640 bonds (distance) P-C4' energy: -88.125 flat angles C4'-P-C4' energy: -113.856 flat angles P-C4'-P energy: -80.734 tors. eta vs tors. theta energy: -168.674 Dist. restrs. and SS energy: 5.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -1769.372733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.372733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.065095 (E_RNA) where: Base-Base interactions energy: -1287.312 where: short stacking energy: -517.791 Base-Backbone interact. energy: -1.207 local terms energy: -489.546242 where: bonds (distance) C4'-P energy: -75.983 bonds (distance) P-C4' energy: -92.304 flat angles C4'-P-C4' energy: -105.879 flat angles P-C4'-P energy: -60.249 tors. eta vs tors. theta energy: -155.130 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -1673.220033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.220033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1683.753909 (E_RNA) where: Base-Base interactions energy: -1204.887 where: short stacking energy: -489.317 Base-Backbone interact. energy: -0.083 local terms energy: -478.784311 where: bonds (distance) C4'-P energy: -74.782 bonds (distance) P-C4' energy: -83.341 flat angles C4'-P-C4' energy: -104.796 flat angles P-C4'-P energy: -61.029 tors. eta vs tors. theta energy: -154.837 Dist. restrs. and SS energy: 10.534 (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: 317 Temperature: 1.350000 Total energy: -1572.694558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1572.694558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.713751 (E_RNA) where: Base-Base interactions energy: -1147.985 where: short stacking energy: -454.163 Base-Backbone interact. energy: -1.461 local terms energy: -437.268149 where: bonds (distance) C4'-P energy: -75.155 bonds (distance) P-C4' energy: -64.819 flat angles C4'-P-C4' energy: -90.200 flat angles P-C4'-P energy: -64.235 tors. eta vs tors. theta energy: -142.860 Dist. restrs. and SS energy: 14.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -2090.318941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.318941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.702380 (E_RNA) where: Base-Base interactions energy: -1484.670 where: short stacking energy: -611.422 Base-Backbone interact. energy: -0.691 local terms energy: -608.341567 where: bonds (distance) C4'-P energy: -101.339 bonds (distance) P-C4' energy: -107.957 flat angles C4'-P-C4' energy: -122.072 flat angles P-C4'-P energy: -84.608 tors. eta vs tors. theta energy: -192.365 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -2073.017314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.017314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.690775 (E_RNA) where: Base-Base interactions energy: -1485.996 where: short stacking energy: -599.262 Base-Backbone interact. energy: -0.237 local terms energy: -591.457274 where: bonds (distance) C4'-P energy: -99.180 bonds (distance) P-C4' energy: -100.269 flat angles C4'-P-C4' energy: -118.392 flat angles P-C4'-P energy: -81.882 tors. eta vs tors. theta energy: -191.735 Dist. restrs. and SS energy: 4.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -2051.400183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.400183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.113155 (E_RNA) where: Base-Base interactions energy: -1447.950 where: short stacking energy: -612.029 Base-Backbone interact. energy: 2.507 local terms energy: -611.670662 where: bonds (distance) C4'-P energy: -111.149 bonds (distance) P-C4' energy: -104.066 flat angles C4'-P-C4' energy: -122.732 flat angles P-C4'-P energy: -77.435 tors. eta vs tors. theta energy: -196.289 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1937.717038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.717038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.668321 (E_RNA) where: Base-Base interactions energy: -1384.061 where: short stacking energy: -543.828 Base-Backbone interact. energy: 0.454 local terms energy: -561.061314 where: bonds (distance) C4'-P energy: -91.929 bonds (distance) P-C4' energy: -102.023 flat angles C4'-P-C4' energy: -116.910 flat angles P-C4'-P energy: -78.105 tors. eta vs tors. theta energy: -172.096 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1881.744466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1881.744466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1886.299946 (E_RNA) where: Base-Base interactions energy: -1342.877 where: short stacking energy: -542.239 Base-Backbone interact. energy: 0.605 local terms energy: -544.028908 where: bonds (distance) C4'-P energy: -95.223 bonds (distance) P-C4' energy: -93.521 flat angles C4'-P-C4' energy: -110.430 flat angles P-C4'-P energy: -89.145 tors. eta vs tors. theta energy: -155.710 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -1876.668696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.668696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.782082 (E_RNA) where: Base-Base interactions energy: -1327.583 where: short stacking energy: -554.867 Base-Backbone interact. energy: -0.777 local terms energy: -553.421588 where: bonds (distance) C4'-P energy: -97.191 bonds (distance) P-C4' energy: -81.751 flat angles C4'-P-C4' energy: -114.359 flat angles P-C4'-P energy: -87.439 tors. eta vs tors. theta energy: -172.681 Dist. restrs. and SS energy: 5.113 (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: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -1862.853445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.853445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.690772 (E_RNA) where: Base-Base interactions energy: -1336.725 where: short stacking energy: -532.366 Base-Backbone interact. energy: -1.822 local terms energy: -530.143937 where: bonds (distance) C4'-P energy: -78.903 bonds (distance) P-C4' energy: -90.446 flat angles C4'-P-C4' energy: -115.536 flat angles P-C4'-P energy: -69.335 tors. eta vs tors. theta energy: -175.923 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -1773.340472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.340472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.502836 (E_RNA) where: Base-Base interactions energy: -1281.911 where: short stacking energy: -514.235 Base-Backbone interact. energy: 0.676 local terms energy: -496.267537 where: bonds (distance) C4'-P energy: -78.447 bonds (distance) P-C4' energy: -80.879 flat angles C4'-P-C4' energy: -106.137 flat angles P-C4'-P energy: -62.186 tors. eta vs tors. theta energy: -168.619 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -1584.235744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.235744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1601.598134 (E_RNA) where: Base-Base interactions energy: -1133.940 where: short stacking energy: -449.465 Base-Backbone interact. energy: -0.130 local terms energy: -467.527646 where: bonds (distance) C4'-P energy: -75.837 bonds (distance) P-C4' energy: -75.830 flat angles C4'-P-C4' energy: -103.583 flat angles P-C4'-P energy: -64.625 tors. eta vs tors. theta energy: -147.653 Dist. restrs. and SS energy: 17.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -1654.318371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.318371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.145211 (E_RNA) where: Base-Base interactions energy: -1176.249 where: short stacking energy: -475.827 Base-Backbone interact. energy: 0.118 local terms energy: -485.014754 where: bonds (distance) C4'-P energy: -79.514 bonds (distance) P-C4' energy: -83.472 flat angles C4'-P-C4' energy: -97.676 flat angles P-C4'-P energy: -66.634 tors. eta vs tors. theta energy: -157.719 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -2083.963815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.963815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.423289 (E_RNA) where: Base-Base interactions energy: -1472.384 where: short stacking energy: -603.519 Base-Backbone interact. energy: -0.870 local terms energy: -615.168865 where: bonds (distance) C4'-P energy: -103.878 bonds (distance) P-C4' energy: -105.322 flat angles C4'-P-C4' energy: -121.080 flat angles P-C4'-P energy: -96.737 tors. eta vs tors. theta energy: -188.152 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -2077.464894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.464894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.800852 (E_RNA) where: Base-Base interactions energy: -1502.907 where: short stacking energy: -610.146 Base-Backbone interact. energy: -1.866 local terms energy: -579.027846 where: bonds (distance) C4'-P energy: -81.719 bonds (distance) P-C4' energy: -101.765 flat angles C4'-P-C4' energy: -123.316 flat angles P-C4'-P energy: -85.144 tors. eta vs tors. theta energy: -187.085 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -2040.941519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.941519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.700552 (E_RNA) where: Base-Base interactions energy: -1441.374 where: short stacking energy: -594.834 Base-Backbone interact. energy: 0.290 local terms energy: -606.616206 where: bonds (distance) C4'-P energy: -101.320 bonds (distance) P-C4' energy: -101.841 flat angles C4'-P-C4' energy: -126.244 flat angles P-C4'-P energy: -86.812 tors. eta vs tors. theta energy: -190.400 Dist. restrs. and SS energy: 6.759 (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: 319 Temperature: 1.050000 Total energy: -1945.130991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.130991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.992054 (E_RNA) where: Base-Base interactions energy: -1364.128 where: short stacking energy: -559.190 Base-Backbone interact. energy: -2.411 local terms energy: -583.452546 where: bonds (distance) C4'-P energy: -104.231 bonds (distance) P-C4' energy: -110.281 flat angles C4'-P-C4' energy: -113.359 flat angles P-C4'-P energy: -77.794 tors. eta vs tors. theta energy: -177.788 Dist. restrs. and SS energy: 4.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1890.364487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.364487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.611089 (E_RNA) where: Base-Base interactions energy: -1364.694 where: short stacking energy: -553.866 Base-Backbone interact. energy: -1.340 local terms energy: -529.576668 where: bonds (distance) C4'-P energy: -95.173 bonds (distance) P-C4' energy: -93.754 flat angles C4'-P-C4' energy: -91.233 flat angles P-C4'-P energy: -79.334 tors. eta vs tors. theta energy: -170.083 Dist. restrs. and SS energy: 5.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -1924.312694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.312694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.081532 (E_RNA) where: Base-Base interactions energy: -1365.113 where: short stacking energy: -560.872 Base-Backbone interact. energy: -1.678 local terms energy: -565.290494 where: bonds (distance) C4'-P energy: -99.439 bonds (distance) P-C4' energy: -85.589 flat angles C4'-P-C4' energy: -111.672 flat angles P-C4'-P energy: -88.165 tors. eta vs tors. theta energy: -180.425 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -1832.945465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1832.945465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.326134 (E_RNA) where: Base-Base interactions energy: -1305.062 where: short stacking energy: -531.094 Base-Backbone interact. energy: -0.832 local terms energy: -531.432093 where: bonds (distance) C4'-P energy: -82.217 bonds (distance) P-C4' energy: -84.456 flat angles C4'-P-C4' energy: -118.296 flat angles P-C4'-P energy: -82.584 tors. eta vs tors. theta energy: -163.880 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -1777.406087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.406087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.000194 (E_RNA) where: Base-Base interactions energy: -1284.620 where: short stacking energy: -518.658 Base-Backbone interact. energy: -2.598 local terms energy: -496.782353 where: bonds (distance) C4'-P energy: -66.757 bonds (distance) P-C4' energy: -81.113 flat angles C4'-P-C4' energy: -105.207 flat angles P-C4'-P energy: -79.566 tors. eta vs tors. theta energy: -164.140 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -1609.468348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.468348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.795476 (E_RNA) where: Base-Base interactions energy: -1169.547 where: short stacking energy: -466.038 Base-Backbone interact. energy: -0.866 local terms energy: -449.382870 where: bonds (distance) C4'-P energy: -72.984 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -102.051 flat angles P-C4'-P energy: -72.441 tors. eta vs tors. theta energy: -131.274 Dist. restrs. and SS energy: 10.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -1678.609265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.609265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.492595 (E_RNA) where: Base-Base interactions energy: -1203.035 where: short stacking energy: -473.614 Base-Backbone interact. energy: -1.290 local terms energy: -483.167245 where: bonds (distance) C4'-P energy: -84.663 bonds (distance) P-C4' energy: -92.071 flat angles C4'-P-C4' energy: -94.427 flat angles P-C4'-P energy: -59.502 tors. eta vs tors. theta energy: -152.505 Dist. restrs. and SS energy: 8.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -2060.462990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.462990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.096961 (E_RNA) where: Base-Base interactions energy: -1462.497 where: short stacking energy: -608.222 Base-Backbone interact. energy: -0.451 local terms energy: -604.149182 where: bonds (distance) C4'-P energy: -103.077 bonds (distance) P-C4' energy: -99.241 flat angles C4'-P-C4' energy: -122.216 flat angles P-C4'-P energy: -91.645 tors. eta vs tors. theta energy: -187.970 Dist. restrs. and SS energy: 6.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -2074.485045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.485045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.049047 (E_RNA) where: Base-Base interactions energy: -1458.913 where: short stacking energy: -593.829 Base-Backbone interact. energy: -0.721 local terms energy: -620.414584 where: bonds (distance) C4'-P energy: -102.344 bonds (distance) P-C4' energy: -103.494 flat angles C4'-P-C4' energy: -131.772 flat angles P-C4'-P energy: -94.182 tors. eta vs tors. theta energy: -188.622 Dist. restrs. and SS energy: 5.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -2037.498553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.498553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.819052 (E_RNA) where: Base-Base interactions energy: -1446.402 where: short stacking energy: -587.739 Base-Backbone interact. energy: -0.481 local terms energy: -594.935466 where: bonds (distance) C4'-P energy: -106.552 bonds (distance) P-C4' energy: -99.969 flat angles C4'-P-C4' energy: -124.320 flat angles P-C4'-P energy: -79.422 tors. eta vs tors. theta energy: -184.671 Dist. restrs. and SS energy: 4.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1953.204975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.204975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.133915 (E_RNA) where: Base-Base interactions energy: -1386.650 where: short stacking energy: -590.011 Base-Backbone interact. energy: -1.416 local terms energy: -570.068307 where: bonds (distance) C4'-P energy: -100.616 bonds (distance) P-C4' energy: -85.290 flat angles C4'-P-C4' energy: -121.819 flat angles P-C4'-P energy: -75.132 tors. eta vs tors. theta energy: -187.212 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1936.626230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.626230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.840046 (E_RNA) where: Base-Base interactions energy: -1389.824 where: short stacking energy: -582.837 Base-Backbone interact. energy: -1.076 local terms energy: -549.939341 where: bonds (distance) C4'-P energy: -87.543 bonds (distance) P-C4' energy: -93.147 flat angles C4'-P-C4' energy: -110.819 flat angles P-C4'-P energy: -76.541 tors. eta vs tors. theta energy: -181.890 Dist. restrs. and SS energy: 4.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -1854.628134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.628134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.873257 (E_RNA) where: Base-Base interactions energy: -1350.614 where: short stacking energy: -549.457 Base-Backbone interact. energy: -0.537 local terms energy: -509.722633 where: bonds (distance) C4'-P energy: -86.720 bonds (distance) P-C4' energy: -77.977 flat angles C4'-P-C4' energy: -105.083 flat angles P-C4'-P energy: -72.741 tors. eta vs tors. theta energy: -167.201 Dist. restrs. and SS energy: 6.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -1837.442993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.442993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.941450 (E_RNA) where: Base-Base interactions energy: -1312.425 where: short stacking energy: -538.130 Base-Backbone interact. energy: 0.148 local terms energy: -533.664410 where: bonds (distance) C4'-P energy: -89.588 bonds (distance) P-C4' energy: -86.255 flat angles C4'-P-C4' energy: -108.229 flat angles P-C4'-P energy: -72.876 tors. eta vs tors. theta energy: -176.716 Dist. restrs. and SS energy: 8.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -1788.038389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.038389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.239736 (E_RNA) where: Base-Base interactions energy: -1284.257 where: short stacking energy: -525.532 Base-Backbone interact. energy: -1.279 local terms energy: -507.704065 where: bonds (distance) C4'-P energy: -90.754 bonds (distance) P-C4' energy: -73.817 flat angles C4'-P-C4' energy: -114.650 flat angles P-C4'-P energy: -68.209 tors. eta vs tors. theta energy: -160.274 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: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -1712.959836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1712.959836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.429011 (E_RNA) where: Base-Base interactions energy: -1227.451 where: short stacking energy: -506.115 Base-Backbone interact. energy: 0.392 local terms energy: -494.369191 where: bonds (distance) C4'-P energy: -72.613 bonds (distance) P-C4' energy: -95.230 flat angles C4'-P-C4' energy: -99.593 flat angles P-C4'-P energy: -58.228 tors. eta vs tors. theta energy: -168.705 Dist. restrs. and SS energy: 8.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -1602.009159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1602.009159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1614.413223 (E_RNA) where: Base-Base interactions energy: -1169.410 where: short stacking energy: -446.274 Base-Backbone interact. energy: 3.068 local terms energy: -448.071670 where: bonds (distance) C4'-P energy: -80.414 bonds (distance) P-C4' energy: -73.619 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -69.851 tors. eta vs tors. theta energy: -149.129 Dist. restrs. and SS energy: 12.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -2077.435509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.435509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.742061 (E_RNA) where: Base-Base interactions energy: -1487.677 where: short stacking energy: -609.166 Base-Backbone interact. energy: -0.936 local terms energy: -593.129433 where: bonds (distance) C4'-P energy: -95.995 bonds (distance) P-C4' energy: -99.347 flat angles C4'-P-C4' energy: -119.068 flat angles P-C4'-P energy: -90.678 tors. eta vs tors. theta energy: -188.042 Dist. restrs. and SS energy: 4.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -2062.136924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.136924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.896392 (E_RNA) where: Base-Base interactions energy: -1457.931 where: short stacking energy: -577.858 Base-Backbone interact. energy: -0.327 local terms energy: -609.638500 where: bonds (distance) C4'-P energy: -100.074 bonds (distance) P-C4' energy: -110.478 flat angles C4'-P-C4' energy: -122.570 flat angles P-C4'-P energy: -94.429 tors. eta vs tors. theta energy: -182.088 Dist. restrs. and SS energy: 5.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -2064.186025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.186025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.943431 (E_RNA) where: Base-Base interactions energy: -1456.618 where: short stacking energy: -601.930 Base-Backbone interact. energy: -1.269 local terms energy: -612.056702 where: bonds (distance) C4'-P energy: -109.573 bonds (distance) P-C4' energy: -96.047 flat angles C4'-P-C4' energy: -124.325 flat angles P-C4'-P energy: -94.116 tors. eta vs tors. theta energy: -187.996 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1968.774327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.774327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.857202 (E_RNA) where: Base-Base interactions energy: -1400.156 where: short stacking energy: -590.358 Base-Backbone interact. energy: -1.647 local terms energy: -573.054837 where: bonds (distance) C4'-P energy: -90.906 bonds (distance) P-C4' energy: -100.652 flat angles C4'-P-C4' energy: -122.763 flat angles P-C4'-P energy: -75.390 tors. eta vs tors. theta energy: -183.344 Dist. restrs. and SS energy: 6.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1923.633032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.633032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.627786 (E_RNA) where: Base-Base interactions energy: -1380.784 where: short stacking energy: -571.850 Base-Backbone interact. energy: -0.432 local terms energy: -550.412213 where: bonds (distance) C4'-P energy: -87.174 bonds (distance) P-C4' energy: -84.162 flat angles C4'-P-C4' energy: -115.286 flat angles P-C4'-P energy: -78.582 tors. eta vs tors. theta energy: -185.208 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: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -1854.323589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.323589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.648336 (E_RNA) where: Base-Base interactions energy: -1292.198 where: short stacking energy: -523.139 Base-Backbone interact. energy: -0.961 local terms energy: -565.489359 where: bonds (distance) C4'-P energy: -89.355 bonds (distance) P-C4' energy: -110.497 flat angles C4'-P-C4' energy: -112.882 flat angles P-C4'-P energy: -85.889 tors. eta vs tors. theta energy: -166.866 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -1826.694677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.694677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.681339 (E_RNA) where: Base-Base interactions energy: -1292.402 where: short stacking energy: -529.982 Base-Backbone interact. energy: -1.688 local terms energy: -537.591584 where: bonds (distance) C4'-P energy: -98.851 bonds (distance) P-C4' energy: -84.954 flat angles C4'-P-C4' energy: -100.870 flat angles P-C4'-P energy: -76.413 tors. eta vs tors. theta energy: -176.504 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -1787.298942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.298942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.648208 (E_RNA) where: Base-Base interactions energy: -1282.557 where: short stacking energy: -524.728 Base-Backbone interact. energy: 0.898 local terms energy: -515.988980 where: bonds (distance) C4'-P energy: -94.315 bonds (distance) P-C4' energy: -88.436 flat angles C4'-P-C4' energy: -109.175 flat angles P-C4'-P energy: -63.650 tors. eta vs tors. theta energy: -160.413 Dist. restrs. and SS energy: 10.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -1735.654392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.654392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.178380 (E_RNA) where: Base-Base interactions energy: -1259.842 where: short stacking energy: -507.572 Base-Backbone interact. energy: 2.334 local terms energy: -483.669974 where: bonds (distance) C4'-P energy: -87.972 bonds (distance) P-C4' energy: -86.155 flat angles C4'-P-C4' energy: -94.346 flat angles P-C4'-P energy: -58.584 tors. eta vs tors. theta energy: -156.613 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -1566.369287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1566.369287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1579.850038 (E_RNA) where: Base-Base interactions energy: -1142.433 where: short stacking energy: -455.358 Base-Backbone interact. energy: 1.134 local terms energy: -438.550994 where: bonds (distance) C4'-P energy: -58.764 bonds (distance) P-C4' energy: -81.280 flat angles C4'-P-C4' energy: -93.872 flat angles P-C4'-P energy: -64.679 tors. eta vs tors. theta energy: -139.956 Dist. restrs. and SS energy: 13.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -2119.581713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.581713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2126.287141 (E_RNA) where: Base-Base interactions energy: -1487.563 where: short stacking energy: -610.859 Base-Backbone interact. energy: -3.039 local terms energy: -635.684797 where: bonds (distance) C4'-P energy: -98.557 bonds (distance) P-C4' energy: -121.002 flat angles C4'-P-C4' energy: -130.535 flat angles P-C4'-P energy: -95.505 tors. eta vs tors. theta energy: -190.086 Dist. restrs. and SS energy: 6.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -2062.107014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.107014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.127524 (E_RNA) where: Base-Base interactions energy: -1448.651 where: short stacking energy: -597.652 Base-Backbone interact. energy: -0.279 local terms energy: -618.196838 where: bonds (distance) C4'-P energy: -101.569 bonds (distance) P-C4' energy: -116.109 flat angles C4'-P-C4' energy: -125.083 flat angles P-C4'-P energy: -88.715 tors. eta vs tors. theta energy: -186.720 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: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -2048.622321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.622321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2053.732540 (E_RNA) where: Base-Base interactions energy: -1474.228 where: short stacking energy: -601.592 Base-Backbone interact. energy: -0.798 local terms energy: -578.707041 where: bonds (distance) C4'-P energy: -104.171 bonds (distance) P-C4' energy: -94.266 flat angles C4'-P-C4' energy: -117.910 flat angles P-C4'-P energy: -72.475 tors. eta vs tors. theta energy: -189.885 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1963.384348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.384348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.388335 (E_RNA) where: Base-Base interactions energy: -1388.417 where: short stacking energy: -573.455 Base-Backbone interact. energy: -1.191 local terms energy: -578.780589 where: bonds (distance) C4'-P energy: -87.534 bonds (distance) P-C4' energy: -106.715 flat angles C4'-P-C4' energy: -108.891 flat angles P-C4'-P energy: -95.633 tors. eta vs tors. theta energy: -180.007 Dist. restrs. and SS energy: 5.004 (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: 8 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1921.423607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.423607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.188413 (E_RNA) where: Base-Base interactions energy: -1388.392 where: short stacking energy: -549.146 Base-Backbone interact. energy: -2.029 local terms energy: -535.767511 where: bonds (distance) C4'-P energy: -75.979 bonds (distance) P-C4' energy: -93.815 flat angles C4'-P-C4' energy: -107.839 flat angles P-C4'-P energy: -77.401 tors. eta vs tors. theta energy: -180.733 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1872.872097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.872097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.230038 (E_RNA) where: Base-Base interactions energy: -1340.744 where: short stacking energy: -523.811 Base-Backbone interact. energy: -0.075 local terms energy: -536.410892 where: bonds (distance) C4'-P energy: -73.576 bonds (distance) P-C4' energy: -99.017 flat angles C4'-P-C4' energy: -114.555 flat angles P-C4'-P energy: -80.883 tors. eta vs tors. theta energy: -168.380 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: 7, replica: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -1793.670791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.670791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.458912 (E_RNA) where: Base-Base interactions energy: -1272.759 where: short stacking energy: -521.723 Base-Backbone interact. energy: -2.124 local terms energy: -526.576082 where: bonds (distance) C4'-P energy: -84.386 bonds (distance) P-C4' energy: -89.376 flat angles C4'-P-C4' energy: -118.791 flat angles P-C4'-P energy: -70.083 tors. eta vs tors. theta energy: -163.940 Dist. restrs. and SS energy: 7.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -1815.397780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.397780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.126182 (E_RNA) where: Base-Base interactions energy: -1303.091 where: short stacking energy: -520.501 Base-Backbone interact. energy: -0.298 local terms energy: -516.737482 where: bonds (distance) C4'-P energy: -66.027 bonds (distance) P-C4' energy: -87.334 flat angles C4'-P-C4' energy: -106.190 flat angles P-C4'-P energy: -82.085 tors. eta vs tors. theta energy: -175.100 Dist. restrs. and SS energy: 4.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -1702.783559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.783559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.785428 (E_RNA) where: Base-Base interactions energy: -1215.088 where: short stacking energy: -480.476 Base-Backbone interact. energy: 0.488 local terms energy: -498.185755 where: bonds (distance) C4'-P energy: -93.924 bonds (distance) P-C4' energy: -92.645 flat angles C4'-P-C4' energy: -102.162 flat angles P-C4'-P energy: -63.861 tors. eta vs tors. theta energy: -145.594 Dist. restrs. and SS energy: 10.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -1605.868649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.868649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1623.235514 (E_RNA) where: Base-Base interactions energy: -1159.566 where: short stacking energy: -467.686 Base-Backbone interact. energy: 1.067 local terms energy: -464.736545 where: bonds (distance) C4'-P energy: -88.088 bonds (distance) P-C4' energy: -74.679 flat angles C4'-P-C4' energy: -108.259 flat angles P-C4'-P energy: -53.192 tors. eta vs tors. theta energy: -140.519 Dist. restrs. and SS energy: 17.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -2112.843773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.843773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.838848 (E_RNA) where: Base-Base interactions energy: -1503.396 where: short stacking energy: -620.088 Base-Backbone interact. energy: -1.559 local terms energy: -613.883870 where: bonds (distance) C4'-P energy: -87.972 bonds (distance) P-C4' energy: -126.314 flat angles C4'-P-C4' energy: -125.699 flat angles P-C4'-P energy: -85.353 tors. eta vs tors. theta energy: -188.545 Dist. restrs. and SS energy: 5.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -2056.504465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.504465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.427162 (E_RNA) where: Base-Base interactions energy: -1466.888 where: short stacking energy: -604.810 Base-Backbone interact. energy: -2.046 local terms energy: -594.492515 where: bonds (distance) C4'-P energy: -93.487 bonds (distance) P-C4' energy: -100.979 flat angles C4'-P-C4' energy: -132.306 flat angles P-C4'-P energy: -86.821 tors. eta vs tors. theta energy: -180.900 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -2031.246907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.246907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.331256 (E_RNA) where: Base-Base interactions energy: -1424.985 where: short stacking energy: -581.581 Base-Backbone interact. energy: -0.989 local terms energy: -609.357035 where: bonds (distance) C4'-P energy: -93.320 bonds (distance) P-C4' energy: -111.205 flat angles C4'-P-C4' energy: -128.812 flat angles P-C4'-P energy: -90.609 tors. eta vs tors. theta energy: -185.412 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1930.756423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.756423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.939028 (E_RNA) where: Base-Base interactions energy: -1402.734 where: short stacking energy: -575.685 Base-Backbone interact. energy: 1.782 local terms energy: -534.987430 where: bonds (distance) C4'-P energy: -68.224 bonds (distance) P-C4' energy: -97.420 flat angles C4'-P-C4' energy: -117.653 flat angles P-C4'-P energy: -77.041 tors. eta vs tors. theta energy: -174.650 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1923.085948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.085948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.217920 (E_RNA) where: Base-Base interactions energy: -1376.693 where: short stacking energy: -567.080 Base-Backbone interact. energy: 6.281 local terms energy: -558.806059 where: bonds (distance) C4'-P energy: -94.398 bonds (distance) P-C4' energy: -92.997 flat angles C4'-P-C4' energy: -111.607 flat angles P-C4'-P energy: -75.649 tors. eta vs tors. theta energy: -184.154 Dist. restrs. and SS energy: 6.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -1836.065253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.065253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.740003 (E_RNA) where: Base-Base interactions energy: -1299.367 where: short stacking energy: -538.436 Base-Backbone interact. energy: 0.580 local terms energy: -542.953299 where: bonds (distance) C4'-P energy: -97.923 bonds (distance) P-C4' energy: -101.363 flat angles C4'-P-C4' energy: -118.395 flat angles P-C4'-P energy: -59.271 tors. eta vs tors. theta energy: -166.001 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1814.719757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.719757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.751659 (E_RNA) where: Base-Base interactions energy: -1292.608 where: short stacking energy: -517.052 Base-Backbone interact. energy: -0.724 local terms energy: -526.420253 where: bonds (distance) C4'-P energy: -89.273 bonds (distance) P-C4' energy: -85.501 flat angles C4'-P-C4' energy: -114.487 flat angles P-C4'-P energy: -70.205 tors. eta vs tors. theta energy: -166.955 Dist. restrs. and SS energy: 5.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -1847.982654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.982654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.643770 (E_RNA) where: Base-Base interactions energy: -1332.466 where: short stacking energy: -543.706 Base-Backbone interact. energy: -0.312 local terms energy: -519.866033 where: bonds (distance) C4'-P energy: -74.206 bonds (distance) P-C4' energy: -85.928 flat angles C4'-P-C4' energy: -119.397 flat angles P-C4'-P energy: -67.813 tors. eta vs tors. theta energy: -172.522 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: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -1726.524316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.524316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.332095 (E_RNA) where: Base-Base interactions energy: -1232.201 where: short stacking energy: -511.446 Base-Backbone interact. energy: -0.487 local terms energy: -503.644059 where: bonds (distance) C4'-P energy: -80.729 bonds (distance) P-C4' energy: -83.492 flat angles C4'-P-C4' energy: -108.150 flat angles P-C4'-P energy: -71.197 tors. eta vs tors. theta energy: -160.076 Dist. restrs. and SS energy: 9.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -1587.736931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.736931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.825974 (E_RNA) where: Base-Base interactions energy: -1133.416 where: short stacking energy: -452.692 Base-Backbone interact. energy: 0.975 local terms energy: -466.385529 where: bonds (distance) C4'-P energy: -78.579 bonds (distance) P-C4' energy: -70.502 flat angles C4'-P-C4' energy: -104.271 flat angles P-C4'-P energy: -66.876 tors. eta vs tors. theta energy: -146.158 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -2110.523517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.523517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.799790 (E_RNA) where: Base-Base interactions energy: -1496.268 where: short stacking energy: -611.904 Base-Backbone interact. energy: -1.813 local terms energy: -617.719227 where: bonds (distance) C4'-P energy: -111.140 bonds (distance) P-C4' energy: -100.220 flat angles C4'-P-C4' energy: -124.682 flat angles P-C4'-P energy: -93.871 tors. eta vs tors. theta energy: -187.806 Dist. restrs. and SS energy: 5.276 (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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -2097.218506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.218506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.076100 (E_RNA) where: Base-Base interactions energy: -1514.295 where: short stacking energy: -615.649 Base-Backbone interact. energy: -1.548 local terms energy: -586.232558 where: bonds (distance) C4'-P energy: -83.003 bonds (distance) P-C4' energy: -95.962 flat angles C4'-P-C4' energy: -125.828 flat angles P-C4'-P energy: -92.311 tors. eta vs tors. theta energy: -189.128 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -2022.866771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2022.866771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.576761 (E_RNA) where: Base-Base interactions energy: -1443.601 where: short stacking energy: -616.693 Base-Backbone interact. energy: -2.119 local terms energy: -582.857127 where: bonds (distance) C4'-P energy: -92.408 bonds (distance) P-C4' energy: -102.698 flat angles C4'-P-C4' energy: -117.947 flat angles P-C4'-P energy: -84.063 tors. eta vs tors. theta energy: -185.741 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1961.201192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.201192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.798435 (E_RNA) where: Base-Base interactions energy: -1394.719 where: short stacking energy: -582.801 Base-Backbone interact. energy: -1.116 local terms energy: -570.963193 where: bonds (distance) C4'-P energy: -103.774 bonds (distance) P-C4' energy: -97.685 flat angles C4'-P-C4' energy: -106.032 flat angles P-C4'-P energy: -81.504 tors. eta vs tors. theta energy: -181.968 Dist. restrs. and SS energy: 5.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1946.416306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.416306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.839691 (E_RNA) where: Base-Base interactions energy: -1380.544 where: short stacking energy: -572.361 Base-Backbone interact. energy: -0.847 local terms energy: -574.448660 where: bonds (distance) C4'-P energy: -93.662 bonds (distance) P-C4' energy: -104.550 flat angles C4'-P-C4' energy: -115.731 flat angles P-C4'-P energy: -85.170 tors. eta vs tors. theta energy: -175.335 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1875.210893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1875.210893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.349761 (E_RNA) where: Base-Base interactions energy: -1346.825 where: short stacking energy: -541.479 Base-Backbone interact. energy: -2.277 local terms energy: -532.246933 where: bonds (distance) C4'-P energy: -78.843 bonds (distance) P-C4' energy: -85.377 flat angles C4'-P-C4' energy: -116.841 flat angles P-C4'-P energy: -79.960 tors. eta vs tors. theta energy: -171.226 Dist. restrs. and SS energy: 6.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1817.806922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.806922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.965709 (E_RNA) where: Base-Base interactions energy: -1287.854 where: short stacking energy: -515.452 Base-Backbone interact. energy: -0.273 local terms energy: -536.838723 where: bonds (distance) C4'-P energy: -86.158 bonds (distance) P-C4' energy: -95.836 flat angles C4'-P-C4' energy: -108.984 flat angles P-C4'-P energy: -70.784 tors. eta vs tors. theta energy: -175.077 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -1802.013125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.013125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.155053 (E_RNA) where: Base-Base interactions energy: -1297.787 where: short stacking energy: -527.775 Base-Backbone interact. energy: -0.120 local terms energy: -509.247463 where: bonds (distance) C4'-P energy: -72.236 bonds (distance) P-C4' energy: -86.626 flat angles C4'-P-C4' energy: -112.558 flat angles P-C4'-P energy: -73.328 tors. eta vs tors. theta energy: -164.500 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -1710.746537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1710.746537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.604617 (E_RNA) where: Base-Base interactions energy: -1232.189 where: short stacking energy: -485.756 Base-Backbone interact. energy: -1.694 local terms energy: -481.720980 where: bonds (distance) C4'-P energy: -76.979 bonds (distance) P-C4' energy: -81.691 flat angles C4'-P-C4' energy: -98.221 flat angles P-C4'-P energy: -71.204 tors. eta vs tors. theta energy: -153.625 Dist. restrs. and SS energy: 4.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -1597.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1597.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1610.413068 (E_RNA) where: Base-Base interactions energy: -1155.593 where: short stacking energy: -469.268 Base-Backbone interact. energy: 1.006 local terms energy: -455.826033 where: bonds (distance) C4'-P energy: -64.945 bonds (distance) P-C4' energy: -80.025 flat angles C4'-P-C4' energy: -92.847 flat angles P-C4'-P energy: -76.972 tors. eta vs tors. theta energy: -141.037 Dist. restrs. and SS energy: 12.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -2111.578312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.578312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.441158 (E_RNA) where: Base-Base interactions energy: -1498.741 where: short stacking energy: -601.932 Base-Backbone interact. energy: -0.980 local terms energy: -618.719457 where: bonds (distance) C4'-P energy: -106.423 bonds (distance) P-C4' energy: -106.909 flat angles C4'-P-C4' energy: -127.790 flat angles P-C4'-P energy: -87.941 tors. eta vs tors. theta energy: -189.657 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: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -2068.398381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.398381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.331710 (E_RNA) where: Base-Base interactions energy: -1460.730 where: short stacking energy: -609.156 Base-Backbone interact. energy: -1.023 local terms energy: -612.579270 where: bonds (distance) C4'-P energy: -114.133 bonds (distance) P-C4' energy: -107.514 flat angles C4'-P-C4' energy: -118.259 flat angles P-C4'-P energy: -81.751 tors. eta vs tors. theta energy: -190.922 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -2014.569029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.569029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.578224 (E_RNA) where: Base-Base interactions energy: -1443.247 where: short stacking energy: -598.356 Base-Backbone interact. energy: -0.636 local terms energy: -575.695212 where: bonds (distance) C4'-P energy: -93.905 bonds (distance) P-C4' energy: -98.922 flat angles C4'-P-C4' energy: -122.577 flat angles P-C4'-P energy: -77.690 tors. eta vs tors. theta energy: -182.602 Dist. restrs. and SS energy: 5.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1985.567958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1985.567958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.927267 (E_RNA) where: Base-Base interactions energy: -1411.408 where: short stacking energy: -591.011 Base-Backbone interact. energy: -0.395 local terms energy: -578.123765 where: bonds (distance) C4'-P energy: -97.179 bonds (distance) P-C4' energy: -86.001 flat angles C4'-P-C4' energy: -117.363 flat angles P-C4'-P energy: -91.405 tors. eta vs tors. theta energy: -186.176 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1931.616139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.616139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.822127 (E_RNA) where: Base-Base interactions energy: -1385.293 where: short stacking energy: -570.694 Base-Backbone interact. energy: -1.197 local terms energy: -550.331997 where: bonds (distance) C4'-P energy: -91.827 bonds (distance) P-C4' energy: -95.947 flat angles C4'-P-C4' energy: -118.277 flat angles P-C4'-P energy: -68.937 tors. eta vs tors. theta energy: -175.344 Dist. restrs. and SS energy: 5.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -1857.558552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.558552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.118430 (E_RNA) where: Base-Base interactions energy: -1334.759 where: short stacking energy: -550.875 Base-Backbone interact. energy: 0.796 local terms energy: -529.155836 where: bonds (distance) C4'-P energy: -94.578 bonds (distance) P-C4' energy: -84.434 flat angles C4'-P-C4' energy: -106.352 flat angles P-C4'-P energy: -80.525 tors. eta vs tors. theta energy: -163.267 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1801.441485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1801.441485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.889941 (E_RNA) where: Base-Base interactions energy: -1282.981 where: short stacking energy: -530.719 Base-Backbone interact. energy: 5.203 local terms energy: -529.111899 where: bonds (distance) C4'-P energy: -81.836 bonds (distance) P-C4' energy: -90.938 flat angles C4'-P-C4' energy: -105.544 flat angles P-C4'-P energy: -85.407 tors. eta vs tors. theta energy: -165.387 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -1782.199634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1782.199634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.953395 (E_RNA) where: Base-Base interactions energy: -1285.472 where: short stacking energy: -521.298 Base-Backbone interact. energy: -1.285 local terms energy: -502.195690 where: bonds (distance) C4'-P energy: -71.742 bonds (distance) P-C4' energy: -88.068 flat angles C4'-P-C4' energy: -111.167 flat angles P-C4'-P energy: -65.916 tors. eta vs tors. theta energy: -165.303 Dist. restrs. and SS energy: 6.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -1769.179749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.179749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.782971 (E_RNA) where: Base-Base interactions energy: -1277.581 where: short stacking energy: -507.712 Base-Backbone interact. energy: -0.956 local terms energy: -497.246862 where: bonds (distance) C4'-P energy: -86.975 bonds (distance) P-C4' energy: -75.418 flat angles C4'-P-C4' energy: -102.065 flat angles P-C4'-P energy: -65.977 tors. eta vs tors. theta energy: -166.811 Dist. restrs. and SS energy: 6.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -1584.345703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.345703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.277753 (E_RNA) where: Base-Base interactions energy: -1133.733 where: short stacking energy: -449.942 Base-Backbone interact. energy: -0.780 local terms energy: -461.765143 where: bonds (distance) C4'-P energy: -69.935 bonds (distance) P-C4' energy: -84.003 flat angles C4'-P-C4' energy: -102.601 flat angles P-C4'-P energy: -50.549 tors. eta vs tors. theta energy: -154.676 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: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -2108.596437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.596437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.827848 (E_RNA) where: Base-Base interactions energy: -1504.481 where: short stacking energy: -610.792 Base-Backbone interact. energy: -0.158 local terms energy: -608.188280 where: bonds (distance) C4'-P energy: -104.022 bonds (distance) P-C4' energy: -91.603 flat angles C4'-P-C4' energy: -125.770 flat angles P-C4'-P energy: -96.010 tors. eta vs tors. theta energy: -190.783 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: 326 Temperature: 0.950000 Total energy: -2051.065604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.065604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2056.661604 (E_RNA) where: Base-Base interactions energy: -1470.880 where: short stacking energy: -588.961 Base-Backbone interact. energy: -0.440 local terms energy: -585.341043 where: bonds (distance) C4'-P energy: -104.606 bonds (distance) P-C4' energy: -94.916 flat angles C4'-P-C4' energy: -115.236 flat angles P-C4'-P energy: -83.701 tors. eta vs tors. theta energy: -186.883 Dist. restrs. and SS energy: 5.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -2033.069218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.069218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.540596 (E_RNA) where: Base-Base interactions energy: -1457.636 where: short stacking energy: -600.348 Base-Backbone interact. energy: -1.033 local terms energy: -581.871966 where: bonds (distance) C4'-P energy: -112.353 bonds (distance) P-C4' energy: -92.614 flat angles C4'-P-C4' energy: -114.992 flat angles P-C4'-P energy: -79.517 tors. eta vs tors. theta energy: -182.398 Dist. restrs. and SS energy: 7.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1946.068672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.068672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1952.536609 (E_RNA) where: Base-Base interactions energy: -1391.122 where: short stacking energy: -565.001 Base-Backbone interact. energy: -0.592 local terms energy: -560.822056 where: bonds (distance) C4'-P energy: -96.845 bonds (distance) P-C4' energy: -94.331 flat angles C4'-P-C4' energy: -114.379 flat angles P-C4'-P energy: -78.490 tors. eta vs tors. theta energy: -176.777 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1919.368959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.368959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.171498 (E_RNA) where: Base-Base interactions energy: -1361.327 where: short stacking energy: -546.770 Base-Backbone interact. energy: -2.301 local terms energy: -560.543153 where: bonds (distance) C4'-P energy: -80.051 bonds (distance) P-C4' energy: -99.168 flat angles C4'-P-C4' energy: -118.968 flat angles P-C4'-P energy: -80.302 tors. eta vs tors. theta energy: -182.053 Dist. restrs. and SS energy: 4.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -1872.005980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.005980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.532817 (E_RNA) where: Base-Base interactions energy: -1341.143 where: short stacking energy: -543.739 Base-Backbone interact. energy: -1.801 local terms energy: -534.589192 where: bonds (distance) C4'-P energy: -88.627 bonds (distance) P-C4' energy: -100.847 flat angles C4'-P-C4' energy: -108.885 flat angles P-C4'-P energy: -68.953 tors. eta vs tors. theta energy: -167.277 Dist. restrs. and SS energy: 5.527 (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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -1805.680763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.680763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.064630 (E_RNA) where: Base-Base interactions energy: -1273.418 where: short stacking energy: -513.302 Base-Backbone interact. energy: -1.451 local terms energy: -536.195945 where: bonds (distance) C4'-P energy: -88.691 bonds (distance) P-C4' energy: -103.334 flat angles C4'-P-C4' energy: -113.256 flat angles P-C4'-P energy: -65.760 tors. eta vs tors. theta energy: -165.155 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: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -1761.226066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.226066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.899208 (E_RNA) where: Base-Base interactions energy: -1261.311 where: short stacking energy: -520.941 Base-Backbone interact. energy: -0.327 local terms energy: -506.260687 where: bonds (distance) C4'-P energy: -82.783 bonds (distance) P-C4' energy: -85.398 flat angles C4'-P-C4' energy: -115.226 flat angles P-C4'-P energy: -67.850 tors. eta vs tors. theta energy: -155.004 Dist. restrs. and SS energy: 6.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -1732.142640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.142640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.167174 (E_RNA) where: Base-Base interactions energy: -1244.727 where: short stacking energy: -495.132 Base-Backbone interact. energy: 3.536 local terms energy: -498.975729 where: bonds (distance) C4'-P energy: -85.357 bonds (distance) P-C4' energy: -83.813 flat angles C4'-P-C4' energy: -105.066 flat angles P-C4'-P energy: -66.725 tors. eta vs tors. theta energy: -158.014 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: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -1630.406647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.406647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1643.769902 (E_RNA) where: Base-Base interactions energy: -1196.645 where: short stacking energy: -469.400 Base-Backbone interact. energy: -1.320 local terms energy: -445.804097 where: bonds (distance) C4'-P energy: -66.785 bonds (distance) P-C4' energy: -73.858 flat angles C4'-P-C4' energy: -90.657 flat angles P-C4'-P energy: -69.359 tors. eta vs tors. theta energy: -145.146 Dist. restrs. and SS energy: 13.363 (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: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -2100.009718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.009718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.577278 (E_RNA) where: Base-Base interactions energy: -1485.481 where: short stacking energy: -600.670 Base-Backbone interact. energy: -1.404 local terms energy: -618.691502 where: bonds (distance) C4'-P energy: -99.928 bonds (distance) P-C4' energy: -114.331 flat angles C4'-P-C4' energy: -125.709 flat angles P-C4'-P energy: -90.454 tors. eta vs tors. theta energy: -188.270 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: 2, replica: 10 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -2090.555984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.555984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.235115 (E_RNA) where: Base-Base interactions energy: -1499.675 where: short stacking energy: -620.515 Base-Backbone interact. energy: 0.054 local terms energy: -596.613992 where: bonds (distance) C4'-P energy: -95.149 bonds (distance) P-C4' energy: -98.447 flat angles C4'-P-C4' energy: -124.960 flat angles P-C4'-P energy: -84.248 tors. eta vs tors. theta energy: -193.809 Dist. restrs. and SS energy: 5.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -2013.488778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.488778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.767126 (E_RNA) where: Base-Base interactions energy: -1444.091 where: short stacking energy: -596.395 Base-Backbone interact. energy: 1.923 local terms energy: -578.599076 where: bonds (distance) C4'-P energy: -97.040 bonds (distance) P-C4' energy: -100.976 flat angles C4'-P-C4' energy: -119.991 flat angles P-C4'-P energy: -73.419 tors. eta vs tors. theta energy: -187.174 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1963.943503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.943503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.796450 (E_RNA) where: Base-Base interactions energy: -1400.188 where: short stacking energy: -581.953 Base-Backbone interact. energy: -1.183 local terms energy: -568.425611 where: bonds (distance) C4'-P energy: -97.011 bonds (distance) P-C4' energy: -93.766 flat angles C4'-P-C4' energy: -111.608 flat angles P-C4'-P energy: -81.467 tors. eta vs tors. theta energy: -184.574 Dist. restrs. and SS energy: 5.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1926.336148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.336148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.402745 (E_RNA) where: Base-Base interactions energy: -1369.056 where: short stacking energy: -568.987 Base-Backbone interact. energy: -0.605 local terms energy: -561.741893 where: bonds (distance) C4'-P energy: -97.329 bonds (distance) P-C4' energy: -98.718 flat angles C4'-P-C4' energy: -117.684 flat angles P-C4'-P energy: -69.767 tors. eta vs tors. theta energy: -178.244 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: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1873.265776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.265776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.736084 (E_RNA) where: Base-Base interactions energy: -1334.032 where: short stacking energy: -553.699 Base-Backbone interact. energy: -0.669 local terms energy: -543.034707 where: bonds (distance) C4'-P energy: -90.926 bonds (distance) P-C4' energy: -94.007 flat angles C4'-P-C4' energy: -112.909 flat angles P-C4'-P energy: -68.179 tors. eta vs tors. theta energy: -177.014 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: 7, replica: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -1813.371483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.371483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.121662 (E_RNA) where: Base-Base interactions energy: -1303.385 where: short stacking energy: -524.013 Base-Backbone interact. energy: 1.033 local terms energy: -516.769343 where: bonds (distance) C4'-P energy: -96.604 bonds (distance) P-C4' energy: -75.563 flat angles C4'-P-C4' energy: -114.071 flat angles P-C4'-P energy: -63.954 tors. eta vs tors. theta energy: -166.577 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -1756.208424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.208424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.957023 (E_RNA) where: Base-Base interactions energy: -1261.641 where: short stacking energy: -518.659 Base-Backbone interact. energy: -0.906 local terms energy: -499.409729 where: bonds (distance) C4'-P energy: -83.388 bonds (distance) P-C4' energy: -77.706 flat angles C4'-P-C4' energy: -104.170 flat angles P-C4'-P energy: -72.107 tors. eta vs tors. theta energy: -162.039 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: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -1694.913062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.913062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.018902 (E_RNA) where: Base-Base interactions energy: -1217.831 where: short stacking energy: -507.165 Base-Backbone interact. energy: -1.092 local terms energy: -484.095497 where: bonds (distance) C4'-P energy: -81.426 bonds (distance) P-C4' energy: -79.256 flat angles C4'-P-C4' energy: -107.769 flat angles P-C4'-P energy: -60.117 tors. eta vs tors. theta energy: -155.528 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -1611.759383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1611.759383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.235618 (E_RNA) where: Base-Base interactions energy: -1145.862 where: short stacking energy: -449.704 Base-Backbone interact. energy: 0.443 local terms energy: -475.816877 where: bonds (distance) C4'-P energy: -88.473 bonds (distance) P-C4' energy: -83.740 flat angles C4'-P-C4' energy: -104.385 flat angles P-C4'-P energy: -65.506 tors. eta vs tors. theta energy: -133.712 Dist. restrs. and SS energy: 9.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -2128.882759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.882759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2135.433288 (E_RNA) where: Base-Base interactions energy: -1511.761 where: short stacking energy: -615.016 Base-Backbone interact. energy: 0.622 local terms energy: -624.293424 where: bonds (distance) C4'-P energy: -101.301 bonds (distance) P-C4' energy: -107.709 flat angles C4'-P-C4' energy: -123.325 flat angles P-C4'-P energy: -91.806 tors. eta vs tors. theta energy: -200.152 Dist. restrs. and SS energy: 6.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -2074.020195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.020195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.468342 (E_RNA) where: Base-Base interactions energy: -1467.866 where: short stacking energy: -606.303 Base-Backbone interact. energy: -0.215 local terms energy: -611.387510 where: bonds (distance) C4'-P energy: -89.929 bonds (distance) P-C4' energy: -105.784 flat angles C4'-P-C4' energy: -125.235 flat angles P-C4'-P energy: -95.317 tors. eta vs tors. theta energy: -195.123 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -2026.939009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.939009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.741773 (E_RNA) where: Base-Base interactions energy: -1448.750 where: short stacking energy: -586.900 Base-Backbone interact. energy: -1.270 local terms energy: -582.721540 where: bonds (distance) C4'-P energy: -94.503 bonds (distance) P-C4' energy: -93.640 flat angles C4'-P-C4' energy: -119.248 flat angles P-C4'-P energy: -87.452 tors. eta vs tors. theta energy: -187.879 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1959.894654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.894654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.403977 (E_RNA) where: Base-Base interactions energy: -1400.412 where: short stacking energy: -568.654 Base-Backbone interact. energy: -0.103 local terms energy: -563.888978 where: bonds (distance) C4'-P energy: -85.782 bonds (distance) P-C4' energy: -95.317 flat angles C4'-P-C4' energy: -122.591 flat angles P-C4'-P energy: -76.219 tors. eta vs tors. theta energy: -183.980 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -1949.940135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.940135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.528044 (E_RNA) where: Base-Base interactions energy: -1397.817 where: short stacking energy: -568.581 Base-Backbone interact. energy: 0.583 local terms energy: -560.294416 where: bonds (distance) C4'-P energy: -89.176 bonds (distance) P-C4' energy: -94.845 flat angles C4'-P-C4' energy: -109.189 flat angles P-C4'-P energy: -83.643 tors. eta vs tors. theta energy: -183.442 Dist. restrs. and SS energy: 7.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1859.528080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.528080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.999594 (E_RNA) where: Base-Base interactions energy: -1322.305 where: short stacking energy: -540.364 Base-Backbone interact. energy: -2.110 local terms energy: -539.585030 where: bonds (distance) C4'-P energy: -89.491 bonds (distance) P-C4' energy: -84.920 flat angles C4'-P-C4' energy: -115.626 flat angles P-C4'-P energy: -80.484 tors. eta vs tors. theta energy: -169.064 Dist. restrs. and SS energy: 4.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -1794.609800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.609800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.071942 (E_RNA) where: Base-Base interactions energy: -1285.791 where: short stacking energy: -523.437 Base-Backbone interact. energy: 0.685 local terms energy: -514.965553 where: bonds (distance) C4'-P energy: -83.719 bonds (distance) P-C4' energy: -92.145 flat angles C4'-P-C4' energy: -109.489 flat angles P-C4'-P energy: -66.963 tors. eta vs tors. theta energy: -162.650 Dist. restrs. and SS energy: 5.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -1781.718166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.718166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.826688 (E_RNA) where: Base-Base interactions energy: -1289.572 where: short stacking energy: -503.946 Base-Backbone interact. energy: 0.662 local terms energy: -498.916348 where: bonds (distance) C4'-P energy: -95.133 bonds (distance) P-C4' energy: -78.443 flat angles C4'-P-C4' energy: -101.210 flat angles P-C4'-P energy: -61.266 tors. eta vs tors. theta energy: -162.864 Dist. restrs. and SS energy: 6.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -1727.530986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.530986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.721990 (E_RNA) where: Base-Base interactions energy: -1249.306 where: short stacking energy: -507.711 Base-Backbone interact. energy: 4.243 local terms energy: -495.658207 where: bonds (distance) C4'-P energy: -79.587 bonds (distance) P-C4' energy: -84.074 flat angles C4'-P-C4' energy: -106.436 flat angles P-C4'-P energy: -60.313 tors. eta vs tors. theta energy: -165.249 Dist. restrs. and SS energy: 13.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -1654.433216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1654.433216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1663.610524 (E_RNA) where: Base-Base interactions energy: -1215.986 where: short stacking energy: -487.370 Base-Backbone interact. energy: 2.514 local terms energy: -450.138498 where: bonds (distance) C4'-P energy: -58.787 bonds (distance) P-C4' energy: -84.282 flat angles C4'-P-C4' energy: -92.888 flat angles P-C4'-P energy: -63.553 tors. eta vs tors. theta energy: -150.629 Dist. restrs. and SS energy: 9.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -2130.585686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2130.585686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.896161 (E_RNA) where: Base-Base interactions energy: -1522.359 where: short stacking energy: -622.990 Base-Backbone interact. energy: -0.125 local terms energy: -614.412828 where: bonds (distance) C4'-P energy: -102.356 bonds (distance) P-C4' energy: -111.881 flat angles C4'-P-C4' energy: -117.783 flat angles P-C4'-P energy: -89.963 tors. eta vs tors. theta energy: -192.429 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -2048.075432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2048.075432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2051.539064 (E_RNA) where: Base-Base interactions energy: -1464.187 where: short stacking energy: -581.172 Base-Backbone interact. energy: -1.257 local terms energy: -586.095298 where: bonds (distance) C4'-P energy: -91.266 bonds (distance) P-C4' energy: -105.610 flat angles C4'-P-C4' energy: -116.432 flat angles P-C4'-P energy: -78.774 tors. eta vs tors. theta energy: -194.012 Dist. restrs. and SS energy: 3.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -2055.613094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.613094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.935273 (E_RNA) where: Base-Base interactions energy: -1452.790 where: short stacking energy: -605.143 Base-Backbone interact. energy: -0.616 local terms energy: -608.529222 where: bonds (distance) C4'-P energy: -98.307 bonds (distance) P-C4' energy: -105.484 flat angles C4'-P-C4' energy: -125.291 flat angles P-C4'-P energy: -85.613 tors. eta vs tors. theta energy: -193.834 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1977.005248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.005248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.596957 (E_RNA) where: Base-Base interactions energy: -1406.113 where: short stacking energy: -579.217 Base-Backbone interact. energy: -1.179 local terms energy: -575.305044 where: bonds (distance) C4'-P energy: -95.189 bonds (distance) P-C4' energy: -102.909 flat angles C4'-P-C4' energy: -113.027 flat angles P-C4'-P energy: -80.826 tors. eta vs tors. theta energy: -183.354 Dist. restrs. and SS energy: 5.592 (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: 329 Temperature: 1.100000 Total energy: -1934.625733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.625733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.208680 (E_RNA) where: Base-Base interactions energy: -1393.633 where: short stacking energy: -566.220 Base-Backbone interact. energy: 0.969 local terms energy: -547.544629 where: bonds (distance) C4'-P energy: -82.687 bonds (distance) P-C4' energy: -89.762 flat angles C4'-P-C4' energy: -112.125 flat angles P-C4'-P energy: -83.024 tors. eta vs tors. theta energy: -179.947 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -1877.573890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.573890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1881.697310 (E_RNA) where: Base-Base interactions energy: -1347.346 where: short stacking energy: -547.822 Base-Backbone interact. energy: -0.282 local terms energy: -534.068856 where: bonds (distance) C4'-P energy: -91.995 bonds (distance) P-C4' energy: -82.627 flat angles C4'-P-C4' energy: -114.626 flat angles P-C4'-P energy: -73.786 tors. eta vs tors. theta energy: -171.035 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -1852.407369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.407369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.165851 (E_RNA) where: Base-Base interactions energy: -1322.732 where: short stacking energy: -529.868 Base-Backbone interact. energy: -0.275 local terms energy: -535.158694 where: bonds (distance) C4'-P energy: -84.980 bonds (distance) P-C4' energy: -82.190 flat angles C4'-P-C4' energy: -121.970 flat angles P-C4'-P energy: -77.396 tors. eta vs tors. theta energy: -168.623 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -1783.879201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.879201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.521002 (E_RNA) where: Base-Base interactions energy: -1288.914 where: short stacking energy: -548.345 Base-Backbone interact. energy: -1.299 local terms energy: -502.307269 where: bonds (distance) C4'-P energy: -82.799 bonds (distance) P-C4' energy: -69.148 flat angles C4'-P-C4' energy: -110.584 flat angles P-C4'-P energy: -74.138 tors. eta vs tors. theta energy: -165.638 Dist. restrs. and SS energy: 8.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -1695.701984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1695.701984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.669564 (E_RNA) where: Base-Base interactions energy: -1216.209 where: short stacking energy: -487.541 Base-Backbone interact. energy: -1.353 local terms energy: -489.107996 where: bonds (distance) C4'-P energy: -90.812 bonds (distance) P-C4' energy: -88.709 flat angles C4'-P-C4' energy: -110.356 flat angles P-C4'-P energy: -54.373 tors. eta vs tors. theta energy: -144.857 Dist. restrs. and SS energy: 10.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -1617.939510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.939510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1632.928885 (E_RNA) where: Base-Base interactions energy: -1188.060 where: short stacking energy: -455.397 Base-Backbone interact. energy: 0.074 local terms energy: -444.943218 where: bonds (distance) C4'-P energy: -81.375 bonds (distance) P-C4' energy: -77.023 flat angles C4'-P-C4' energy: -107.443 flat angles P-C4'-P energy: -39.943 tors. eta vs tors. theta energy: -139.160 Dist. restrs. and SS energy: 14.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -2099.918091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.918091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.961824 (E_RNA) where: Base-Base interactions energy: -1508.128 where: short stacking energy: -621.448 Base-Backbone interact. energy: -0.802 local terms energy: -595.032085 where: bonds (distance) C4'-P energy: -102.425 bonds (distance) P-C4' energy: -96.956 flat angles C4'-P-C4' energy: -124.771 flat angles P-C4'-P energy: -82.029 tors. eta vs tors. theta energy: -188.852 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: 2, replica: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -2089.064042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.064042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.511476 (E_RNA) where: Base-Base interactions energy: -1495.474 where: short stacking energy: -603.921 Base-Backbone interact. energy: -1.085 local terms energy: -599.952785 where: bonds (distance) C4'-P energy: -96.952 bonds (distance) P-C4' energy: -112.671 flat angles C4'-P-C4' energy: -112.431 flat angles P-C4'-P energy: -84.472 tors. eta vs tors. theta energy: -193.427 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -2043.452771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2043.452771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.089703 (E_RNA) where: Base-Base interactions energy: -1459.986 where: short stacking energy: -616.909 Base-Backbone interact. energy: -1.475 local terms energy: -587.628016 where: bonds (distance) C4'-P energy: -112.007 bonds (distance) P-C4' energy: -87.638 flat angles C4'-P-C4' energy: -113.633 flat angles P-C4'-P energy: -80.553 tors. eta vs tors. theta energy: -193.797 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1983.580659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.580659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.061542 (E_RNA) where: Base-Base interactions energy: -1419.595 where: short stacking energy: -584.505 Base-Backbone interact. energy: -0.178 local terms energy: -568.288557 where: bonds (distance) C4'-P energy: -92.063 bonds (distance) P-C4' energy: -89.058 flat angles C4'-P-C4' energy: -121.297 flat angles P-C4'-P energy: -80.112 tors. eta vs tors. theta energy: -185.759 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1934.847301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.847301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.148118 (E_RNA) where: Base-Base interactions energy: -1378.380 where: short stacking energy: -575.314 Base-Backbone interact. energy: -1.251 local terms energy: -561.517659 where: bonds (distance) C4'-P energy: -88.947 bonds (distance) P-C4' energy: -97.307 flat angles C4'-P-C4' energy: -117.583 flat angles P-C4'-P energy: -78.869 tors. eta vs tors. theta energy: -178.813 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1867.615771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.615771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.669338 (E_RNA) where: Base-Base interactions energy: -1324.677 where: short stacking energy: -542.648 Base-Backbone interact. energy: -1.096 local terms energy: -546.896790 where: bonds (distance) C4'-P energy: -91.490 bonds (distance) P-C4' energy: -88.842 flat angles C4'-P-C4' energy: -113.230 flat angles P-C4'-P energy: -78.726 tors. eta vs tors. theta energy: -174.608 Dist. restrs. and SS energy: 5.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1817.837353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.837353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1821.966461 (E_RNA) where: Base-Base interactions energy: -1287.789 where: short stacking energy: -534.984 Base-Backbone interact. energy: -0.394 local terms energy: -533.783233 where: bonds (distance) C4'-P energy: -84.077 bonds (distance) P-C4' energy: -90.117 flat angles C4'-P-C4' energy: -105.903 flat angles P-C4'-P energy: -81.786 tors. eta vs tors. theta energy: -171.900 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -1790.597337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.597337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.624131 (E_RNA) where: Base-Base interactions energy: -1284.499 where: short stacking energy: -498.306 Base-Backbone interact. energy: -1.097 local terms energy: -510.028405 where: bonds (distance) C4'-P energy: -93.948 bonds (distance) P-C4' energy: -73.485 flat angles C4'-P-C4' energy: -105.241 flat angles P-C4'-P energy: -78.570 tors. eta vs tors. theta energy: -158.784 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -1713.675649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.675649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.508954 (E_RNA) where: Base-Base interactions energy: -1227.438 where: short stacking energy: -478.081 Base-Backbone interact. energy: -1.300 local terms energy: -495.770438 where: bonds (distance) C4'-P energy: -93.090 bonds (distance) P-C4' energy: -91.974 flat angles C4'-P-C4' energy: -111.051 flat angles P-C4'-P energy: -55.594 tors. eta vs tors. theta energy: -144.062 Dist. restrs. and SS energy: 10.833 (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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -1605.649081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.649081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.351937 (E_RNA) where: Base-Base interactions energy: -1163.404 where: short stacking energy: -464.294 Base-Backbone interact. energy: -0.827 local terms energy: -454.120954 where: bonds (distance) C4'-P energy: -80.034 bonds (distance) P-C4' energy: -72.178 flat angles C4'-P-C4' energy: -86.296 flat angles P-C4'-P energy: -72.029 tors. eta vs tors. theta energy: -143.585 Dist. restrs. and SS energy: 12.703 (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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -2101.707866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.707866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.026064 (E_RNA) where: Base-Base interactions energy: -1487.472 where: short stacking energy: -616.363 Base-Backbone interact. energy: -0.521 local terms energy: -618.032799 where: bonds (distance) C4'-P energy: -98.240 bonds (distance) P-C4' energy: -108.199 flat angles C4'-P-C4' energy: -135.652 flat angles P-C4'-P energy: -83.085 tors. eta vs tors. theta energy: -192.856 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -2090.785543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.785543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.859687 (E_RNA) where: Base-Base interactions energy: -1499.289 where: short stacking energy: -612.048 Base-Backbone interact. energy: -1.297 local terms energy: -596.274055 where: bonds (distance) C4'-P energy: -90.369 bonds (distance) P-C4' energy: -104.047 flat angles C4'-P-C4' energy: -126.413 flat angles P-C4'-P energy: -89.583 tors. eta vs tors. theta energy: -185.862 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: 3, replica: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -2054.237735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2054.237735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.954326 (E_RNA) where: Base-Base interactions energy: -1459.543 where: short stacking energy: -607.822 Base-Backbone interact. energy: -0.256 local terms energy: -598.155497 where: bonds (distance) C4'-P energy: -108.682 bonds (distance) P-C4' energy: -93.625 flat angles C4'-P-C4' energy: -124.507 flat angles P-C4'-P energy: -77.497 tors. eta vs tors. theta energy: -193.845 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1989.006418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.006418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.496471 (E_RNA) where: Base-Base interactions energy: -1428.371 where: short stacking energy: -565.751 Base-Backbone interact. energy: -0.347 local terms energy: -565.778971 where: bonds (distance) C4'-P energy: -91.612 bonds (distance) P-C4' energy: -99.949 flat angles C4'-P-C4' energy: -114.057 flat angles P-C4'-P energy: -78.896 tors. eta vs tors. theta energy: -181.265 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1931.174198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1931.174198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.352954 (E_RNA) where: Base-Base interactions energy: -1390.571 where: short stacking energy: -566.356 Base-Backbone interact. energy: 1.007 local terms energy: -549.788892 where: bonds (distance) C4'-P energy: -89.931 bonds (distance) P-C4' energy: -80.067 flat angles C4'-P-C4' energy: -115.174 flat angles P-C4'-P energy: -82.715 tors. eta vs tors. theta energy: -181.902 Dist. restrs. and SS energy: 8.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1884.919907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.919907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.473154 (E_RNA) where: Base-Base interactions energy: -1346.680 where: short stacking energy: -544.732 Base-Backbone interact. energy: -0.601 local terms energy: -541.191708 where: bonds (distance) C4'-P energy: -95.314 bonds (distance) P-C4' energy: -94.741 flat angles C4'-P-C4' energy: -109.935 flat angles P-C4'-P energy: -72.897 tors. eta vs tors. theta energy: -168.306 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1803.832012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.832012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1808.866825 (E_RNA) where: Base-Base interactions energy: -1278.211 where: short stacking energy: -512.706 Base-Backbone interact. energy: -1.127 local terms energy: -529.528830 where: bonds (distance) C4'-P energy: -98.584 bonds (distance) P-C4' energy: -92.961 flat angles C4'-P-C4' energy: -111.321 flat angles P-C4'-P energy: -66.210 tors. eta vs tors. theta energy: -160.454 Dist. restrs. and SS energy: 5.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -1792.034240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.034240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1796.651713 (E_RNA) where: Base-Base interactions energy: -1280.079 where: short stacking energy: -517.455 Base-Backbone interact. energy: 4.949 local terms energy: -521.521983 where: bonds (distance) C4'-P energy: -90.685 bonds (distance) P-C4' energy: -95.002 flat angles C4'-P-C4' energy: -112.787 flat angles P-C4'-P energy: -61.178 tors. eta vs tors. theta energy: -161.870 Dist. restrs. and SS energy: 4.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -1730.081476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.081476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.340934 (E_RNA) where: Base-Base interactions energy: -1241.858 where: short stacking energy: -474.024 Base-Backbone interact. energy: -1.055 local terms energy: -493.428179 where: bonds (distance) C4'-P energy: -79.232 bonds (distance) P-C4' energy: -81.412 flat angles C4'-P-C4' energy: -106.652 flat angles P-C4'-P energy: -71.167 tors. eta vs tors. theta energy: -154.965 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -1614.818053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1614.818053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1625.980240 (E_RNA) where: Base-Base interactions energy: -1180.572 where: short stacking energy: -469.101 Base-Backbone interact. energy: -0.113 local terms energy: -445.294849 where: bonds (distance) C4'-P energy: -63.361 bonds (distance) P-C4' energy: -68.724 flat angles C4'-P-C4' energy: -97.689 flat angles P-C4'-P energy: -69.842 tors. eta vs tors. theta energy: -145.678 Dist. restrs. and SS energy: 11.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -2114.838614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.838614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.256995 (E_RNA) where: Base-Base interactions energy: -1520.092 where: short stacking energy: -627.993 Base-Backbone interact. energy: 0.571 local terms energy: -605.736492 where: bonds (distance) C4'-P energy: -106.043 bonds (distance) P-C4' energy: -105.077 flat angles C4'-P-C4' energy: -119.071 flat angles P-C4'-P energy: -89.424 tors. eta vs tors. theta energy: -186.121 Dist. restrs. and SS energy: 10.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -2055.113985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.113985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.220734 (E_RNA) where: Base-Base interactions energy: -1451.056 where: short stacking energy: -601.761 Base-Backbone interact. energy: 0.069 local terms energy: -608.232963 where: bonds (distance) C4'-P energy: -104.777 bonds (distance) P-C4' energy: -103.387 flat angles C4'-P-C4' energy: -130.328 flat angles P-C4'-P energy: -89.562 tors. eta vs tors. theta energy: -180.179 Dist. restrs. and SS energy: 4.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -2002.764694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.764694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.237668 (E_RNA) where: Base-Base interactions energy: -1422.509 where: short stacking energy: -576.400 Base-Backbone interact. energy: -0.493 local terms energy: -583.236333 where: bonds (distance) C4'-P energy: -106.484 bonds (distance) P-C4' energy: -93.195 flat angles C4'-P-C4' energy: -119.607 flat angles P-C4'-P energy: -79.161 tors. eta vs tors. theta energy: -184.790 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1984.933427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.933427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.646535 (E_RNA) where: Base-Base interactions energy: -1417.666 where: short stacking energy: -575.760 Base-Backbone interact. energy: -3.313 local terms energy: -567.667213 where: bonds (distance) C4'-P energy: -86.623 bonds (distance) P-C4' energy: -92.534 flat angles C4'-P-C4' energy: -119.395 flat angles P-C4'-P energy: -79.906 tors. eta vs tors. theta energy: -189.209 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1969.071382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.071382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.338679 (E_RNA) where: Base-Base interactions energy: -1414.971 where: short stacking energy: -592.341 Base-Backbone interact. energy: -0.036 local terms energy: -559.331515 where: bonds (distance) C4'-P energy: -86.668 bonds (distance) P-C4' energy: -93.429 flat angles C4'-P-C4' energy: -118.088 flat angles P-C4'-P energy: -73.517 tors. eta vs tors. theta energy: -187.629 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: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1867.509527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.509527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.137201 (E_RNA) where: Base-Base interactions energy: -1350.646 where: short stacking energy: -551.797 Base-Backbone interact. energy: -0.210 local terms energy: -521.281178 where: bonds (distance) C4'-P energy: -78.787 bonds (distance) P-C4' energy: -90.204 flat angles C4'-P-C4' energy: -101.092 flat angles P-C4'-P energy: -82.377 tors. eta vs tors. theta energy: -168.821 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1809.133752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.133752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.320222 (E_RNA) where: Base-Base interactions energy: -1286.414 where: short stacking energy: -511.525 Base-Backbone interact. energy: 1.173 local terms energy: -529.079152 where: bonds (distance) C4'-P energy: -71.756 bonds (distance) P-C4' energy: -96.432 flat angles C4'-P-C4' energy: -115.915 flat angles P-C4'-P energy: -79.113 tors. eta vs tors. theta energy: -165.863 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -1776.570951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1776.570951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1782.033640 (E_RNA) where: Base-Base interactions energy: -1293.827 where: short stacking energy: -526.545 Base-Backbone interact. energy: 0.265 local terms energy: -488.471992 where: bonds (distance) C4'-P energy: -76.245 bonds (distance) P-C4' energy: -85.586 flat angles C4'-P-C4' energy: -110.745 flat angles P-C4'-P energy: -56.731 tors. eta vs tors. theta energy: -159.166 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -1688.441340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.441340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.673839 (E_RNA) where: Base-Base interactions energy: -1213.810 where: short stacking energy: -482.148 Base-Backbone interact. energy: -0.572 local terms energy: -484.292267 where: bonds (distance) C4'-P energy: -89.297 bonds (distance) P-C4' energy: -84.157 flat angles C4'-P-C4' energy: -104.061 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -150.715 Dist. restrs. and SS energy: 10.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -1630.169079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.169079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.974978 (E_RNA) where: Base-Base interactions energy: -1194.920 where: short stacking energy: -490.724 Base-Backbone interact. energy: 0.248 local terms energy: -448.302364 where: bonds (distance) C4'-P energy: -64.600 bonds (distance) P-C4' energy: -70.645 flat angles C4'-P-C4' energy: -106.175 flat angles P-C4'-P energy: -59.352 tors. eta vs tors. theta energy: -147.532 Dist. restrs. and SS energy: 12.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -2085.557487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.557487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.193002 (E_RNA) where: Base-Base interactions energy: -1469.941 where: short stacking energy: -612.022 Base-Backbone interact. energy: -1.996 local terms energy: -620.255499 where: bonds (distance) C4'-P energy: -103.387 bonds (distance) P-C4' energy: -106.046 flat angles C4'-P-C4' energy: -128.439 flat angles P-C4'-P energy: -89.410 tors. eta vs tors. theta energy: -192.974 Dist. restrs. and SS energy: 6.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -2055.246759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.246759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.578708 (E_RNA) where: Base-Base interactions energy: -1472.174 where: short stacking energy: -590.851 Base-Backbone interact. energy: -0.411 local terms energy: -586.993463 where: bonds (distance) C4'-P energy: -101.844 bonds (distance) P-C4' energy: -94.523 flat angles C4'-P-C4' energy: -122.324 flat angles P-C4'-P energy: -82.482 tors. eta vs tors. theta energy: -185.820 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -2010.891222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.891222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.864153 (E_RNA) where: Base-Base interactions energy: -1433.105 where: short stacking energy: -590.610 Base-Backbone interact. energy: -2.096 local terms energy: -580.662986 where: bonds (distance) C4'-P energy: -102.857 bonds (distance) P-C4' energy: -88.017 flat angles C4'-P-C4' energy: -117.616 flat angles P-C4'-P energy: -83.280 tors. eta vs tors. theta energy: -188.894 Dist. restrs. and SS energy: 4.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1986.589883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.589883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.002232 (E_RNA) where: Base-Base interactions energy: -1438.402 where: short stacking energy: -591.535 Base-Backbone interact. energy: -1.041 local terms energy: -552.558977 where: bonds (distance) C4'-P energy: -85.183 bonds (distance) P-C4' energy: -98.364 flat angles C4'-P-C4' energy: -117.769 flat angles P-C4'-P energy: -68.074 tors. eta vs tors. theta energy: -183.169 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: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1947.768606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.768606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.025707 (E_RNA) where: Base-Base interactions energy: -1360.083 where: short stacking energy: -560.224 Base-Backbone interact. energy: 0.902 local terms energy: -593.845261 where: bonds (distance) C4'-P energy: -94.548 bonds (distance) P-C4' energy: -101.055 flat angles C4'-P-C4' energy: -121.871 flat angles P-C4'-P energy: -80.726 tors. eta vs tors. theta energy: -195.646 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1854.355373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.355373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.176336 (E_RNA) where: Base-Base interactions energy: -1326.881 where: short stacking energy: -533.467 Base-Backbone interact. energy: 0.387 local terms energy: -533.682880 where: bonds (distance) C4'-P energy: -78.747 bonds (distance) P-C4' energy: -102.101 flat angles C4'-P-C4' energy: -117.924 flat angles P-C4'-P energy: -68.257 tors. eta vs tors. theta energy: -166.655 Dist. restrs. and SS energy: 5.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1804.774161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.774161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.684551 (E_RNA) where: Base-Base interactions energy: -1288.767 where: short stacking energy: -520.251 Base-Backbone interact. energy: -0.676 local terms energy: -526.241127 where: bonds (distance) C4'-P energy: -90.510 bonds (distance) P-C4' energy: -91.222 flat angles C4'-P-C4' energy: -113.782 flat angles P-C4'-P energy: -67.569 tors. eta vs tors. theta energy: -163.157 Dist. restrs. and SS energy: 10.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -1803.747424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.747424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.370878 (E_RNA) where: Base-Base interactions energy: -1298.132 where: short stacking energy: -500.987 Base-Backbone interact. energy: -0.437 local terms energy: -512.802250 where: bonds (distance) C4'-P energy: -83.521 bonds (distance) P-C4' energy: -85.969 flat angles C4'-P-C4' energy: -104.722 flat angles P-C4'-P energy: -68.293 tors. eta vs tors. theta energy: -170.297 Dist. restrs. and SS energy: 7.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -1717.583822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.583822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.682110 (E_RNA) where: Base-Base interactions energy: -1217.089 where: short stacking energy: -506.999 Base-Backbone interact. energy: -0.984 local terms energy: -505.609483 where: bonds (distance) C4'-P energy: -80.640 bonds (distance) P-C4' energy: -79.282 flat angles C4'-P-C4' energy: -113.055 flat angles P-C4'-P energy: -79.620 tors. eta vs tors. theta energy: -153.013 Dist. restrs. and SS energy: 6.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -1604.164484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1604.164484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.360487 (E_RNA) where: Base-Base interactions energy: -1156.364 where: short stacking energy: -442.331 Base-Backbone interact. energy: -1.070 local terms energy: -463.926860 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -82.554 flat angles C4'-P-C4' energy: -96.544 flat angles P-C4'-P energy: -70.564 tors. eta vs tors. theta energy: -144.543 Dist. restrs. and SS energy: 17.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -2105.810847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.810847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.679020 (E_RNA) where: Base-Base interactions energy: -1490.051 where: short stacking energy: -614.592 Base-Backbone interact. energy: 0.085 local terms energy: -622.712564 where: bonds (distance) C4'-P energy: -113.167 bonds (distance) P-C4' energy: -98.223 flat angles C4'-P-C4' energy: -127.592 flat angles P-C4'-P energy: -92.798 tors. eta vs tors. theta energy: -190.933 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -2041.155541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.155541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.402011 (E_RNA) where: Base-Base interactions energy: -1452.030 where: short stacking energy: -591.134 Base-Backbone interact. energy: -0.567 local terms energy: -592.804899 where: bonds (distance) C4'-P energy: -96.066 bonds (distance) P-C4' energy: -94.738 flat angles C4'-P-C4' energy: -121.549 flat angles P-C4'-P energy: -90.979 tors. eta vs tors. theta energy: -189.473 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: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -2025.360239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.360239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.359748 (E_RNA) where: Base-Base interactions energy: -1433.965 where: short stacking energy: -584.144 Base-Backbone interact. energy: -0.267 local terms energy: -599.128274 where: bonds (distance) C4'-P energy: -100.273 bonds (distance) P-C4' energy: -104.532 flat angles C4'-P-C4' energy: -120.675 flat angles P-C4'-P energy: -82.795 tors. eta vs tors. theta energy: -190.854 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: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1995.406627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.406627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.942913 (E_RNA) where: Base-Base interactions energy: -1415.334 where: short stacking energy: -583.213 Base-Backbone interact. energy: -0.012 local terms energy: -584.596628 where: bonds (distance) C4'-P energy: -100.830 bonds (distance) P-C4' energy: -98.455 flat angles C4'-P-C4' energy: -121.399 flat angles P-C4'-P energy: -81.128 tors. eta vs tors. theta energy: -182.785 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1902.645006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.645006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1907.363871 (E_RNA) where: Base-Base interactions energy: -1343.788 where: short stacking energy: -546.081 Base-Backbone interact. energy: -0.870 local terms energy: -562.706040 where: bonds (distance) C4'-P energy: -90.756 bonds (distance) P-C4' energy: -107.239 flat angles C4'-P-C4' energy: -115.516 flat angles P-C4'-P energy: -77.214 tors. eta vs tors. theta energy: -171.981 Dist. restrs. and SS energy: 4.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1860.377855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.377855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.415747 (E_RNA) where: Base-Base interactions energy: -1337.773 where: short stacking energy: -534.912 Base-Backbone interact. energy: -1.023 local terms energy: -526.619841 where: bonds (distance) C4'-P energy: -88.295 bonds (distance) P-C4' energy: -81.267 flat angles C4'-P-C4' energy: -113.454 flat angles P-C4'-P energy: -71.352 tors. eta vs tors. theta energy: -172.252 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -1829.864969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.864969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.684744 (E_RNA) where: Base-Base interactions energy: -1307.307 where: short stacking energy: -551.374 Base-Backbone interact. energy: -1.360 local terms energy: -532.017293 where: bonds (distance) C4'-P energy: -96.183 bonds (distance) P-C4' energy: -88.825 flat angles C4'-P-C4' energy: -117.264 flat angles P-C4'-P energy: -65.708 tors. eta vs tors. theta energy: -164.038 Dist. restrs. and SS energy: 10.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -1805.584102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.584102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.336405 (E_RNA) where: Base-Base interactions energy: -1296.244 where: short stacking energy: -538.039 Base-Backbone interact. energy: -2.355 local terms energy: -512.737467 where: bonds (distance) C4'-P energy: -82.095 bonds (distance) P-C4' energy: -82.514 flat angles C4'-P-C4' energy: -106.591 flat angles P-C4'-P energy: -75.509 tors. eta vs tors. theta energy: -166.029 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -1649.769979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.769979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.842157 (E_RNA) where: Base-Base interactions energy: -1196.044 where: short stacking energy: -453.820 Base-Backbone interact. energy: -0.651 local terms energy: -463.147768 where: bonds (distance) C4'-P energy: -66.393 bonds (distance) P-C4' energy: -75.807 flat angles C4'-P-C4' energy: -106.713 flat angles P-C4'-P energy: -67.522 tors. eta vs tors. theta energy: -146.713 Dist. restrs. and SS energy: 10.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -1688.309726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.309726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1694.229107 (E_RNA) where: Base-Base interactions energy: -1218.458 where: short stacking energy: -488.228 Base-Backbone interact. energy: -1.152 local terms energy: -474.618995 where: bonds (distance) C4'-P energy: -83.299 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -107.369 flat angles P-C4'-P energy: -67.277 tors. eta vs tors. theta energy: -165.169 Dist. restrs. and SS energy: 5.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -2115.391088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.391088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.125873 (E_RNA) where: Base-Base interactions energy: -1514.761 where: short stacking energy: -620.740 Base-Backbone interact. energy: -0.576 local terms energy: -606.789504 where: bonds (distance) C4'-P energy: -91.319 bonds (distance) P-C4' energy: -110.530 flat angles C4'-P-C4' energy: -130.481 flat angles P-C4'-P energy: -86.321 tors. eta vs tors. theta energy: -188.138 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -2041.647550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2041.647550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.486944 (E_RNA) where: Base-Base interactions energy: -1453.014 where: short stacking energy: -584.641 Base-Backbone interact. energy: -1.830 local terms energy: -594.642718 where: bonds (distance) C4'-P energy: -104.033 bonds (distance) P-C4' energy: -102.923 flat angles C4'-P-C4' energy: -114.352 flat angles P-C4'-P energy: -84.654 tors. eta vs tors. theta energy: -188.681 Dist. restrs. and SS energy: 7.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -2019.841420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.841420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.104981 (E_RNA) where: Base-Base interactions energy: -1443.142 where: short stacking energy: -603.424 Base-Backbone interact. energy: 1.460 local terms energy: -583.422817 where: bonds (distance) C4'-P energy: -101.614 bonds (distance) P-C4' energy: -84.163 flat angles C4'-P-C4' energy: -119.808 flat angles P-C4'-P energy: -86.250 tors. eta vs tors. theta energy: -191.587 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1994.878611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.878611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.299993 (E_RNA) where: Base-Base interactions energy: -1437.478 where: short stacking energy: -587.211 Base-Backbone interact. energy: 2.317 local terms energy: -564.138720 where: bonds (distance) C4'-P energy: -94.329 bonds (distance) P-C4' energy: -85.309 flat angles C4'-P-C4' energy: -120.650 flat angles P-C4'-P energy: -78.429 tors. eta vs tors. theta energy: -185.421 Dist. restrs. and SS energy: 4.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1911.454468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.454468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.613866 (E_RNA) where: Base-Base interactions energy: -1362.320 where: short stacking energy: -558.176 Base-Backbone interact. energy: 0.745 local terms energy: -556.038496 where: bonds (distance) C4'-P energy: -96.866 bonds (distance) P-C4' energy: -76.135 flat angles C4'-P-C4' energy: -115.999 flat angles P-C4'-P energy: -87.553 tors. eta vs tors. theta energy: -179.485 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: 6, replica: 8 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1935.217803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.217803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.240127 (E_RNA) where: Base-Base interactions energy: -1377.294 where: short stacking energy: -568.767 Base-Backbone interact. energy: -2.413 local terms energy: -560.533214 where: bonds (distance) C4'-P energy: -94.534 bonds (distance) P-C4' energy: -101.100 flat angles C4'-P-C4' energy: -110.144 flat angles P-C4'-P energy: -75.779 tors. eta vs tors. theta energy: -178.976 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1802.575909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.575909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.216317 (E_RNA) where: Base-Base interactions energy: -1297.854 where: short stacking energy: -534.894 Base-Backbone interact. energy: -0.756 local terms energy: -507.605735 where: bonds (distance) C4'-P energy: -68.395 bonds (distance) P-C4' energy: -86.972 flat angles C4'-P-C4' energy: -110.502 flat angles P-C4'-P energy: -78.902 tors. eta vs tors. theta energy: -162.835 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -1803.492290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.492290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.588018 (E_RNA) where: Base-Base interactions energy: -1281.627 where: short stacking energy: -521.732 Base-Backbone interact. energy: -1.630 local terms energy: -528.331094 where: bonds (distance) C4'-P energy: -90.705 bonds (distance) P-C4' energy: -90.574 flat angles C4'-P-C4' energy: -116.170 flat angles P-C4'-P energy: -66.874 tors. eta vs tors. theta energy: -164.007 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -1651.514309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1651.514309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.277475 (E_RNA) where: Base-Base interactions energy: -1192.417 where: short stacking energy: -471.168 Base-Backbone interact. energy: -0.538 local terms energy: -467.322374 where: bonds (distance) C4'-P energy: -74.379 bonds (distance) P-C4' energy: -91.683 flat angles C4'-P-C4' energy: -95.199 flat angles P-C4'-P energy: -64.845 tors. eta vs tors. theta energy: -141.217 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -1707.850152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.850152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.895889 (E_RNA) where: Base-Base interactions energy: -1228.714 where: short stacking energy: -504.113 Base-Backbone interact. energy: 0.090 local terms energy: -487.271099 where: bonds (distance) C4'-P energy: -84.843 bonds (distance) P-C4' energy: -71.081 flat angles C4'-P-C4' energy: -102.329 flat angles P-C4'-P energy: -67.536 tors. eta vs tors. theta energy: -161.482 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: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -2107.419508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.419508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.851263 (E_RNA) where: Base-Base interactions energy: -1512.855 where: short stacking energy: -624.561 Base-Backbone interact. energy: -1.139 local terms energy: -599.856975 where: bonds (distance) C4'-P energy: -95.601 bonds (distance) P-C4' energy: -105.621 flat angles C4'-P-C4' energy: -113.402 flat angles P-C4'-P energy: -96.234 tors. eta vs tors. theta energy: -188.999 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -2047.170485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.170485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.195164 (E_RNA) where: Base-Base interactions energy: -1456.669 where: short stacking energy: -615.600 Base-Backbone interact. energy: -1.499 local terms energy: -597.027006 where: bonds (distance) C4'-P energy: -101.205 bonds (distance) P-C4' energy: -90.554 flat angles C4'-P-C4' energy: -124.798 flat angles P-C4'-P energy: -83.592 tors. eta vs tors. theta energy: -196.878 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -2027.509176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.509176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.212548 (E_RNA) where: Base-Base interactions energy: -1446.906 where: short stacking energy: -584.384 Base-Backbone interact. energy: -1.077 local terms energy: -584.229958 where: bonds (distance) C4'-P energy: -98.221 bonds (distance) P-C4' energy: -97.023 flat angles C4'-P-C4' energy: -121.731 flat angles P-C4'-P energy: -83.135 tors. eta vs tors. theta energy: -184.120 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1976.701361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.701361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.204868 (E_RNA) where: Base-Base interactions energy: -1401.104 where: short stacking energy: -585.258 Base-Backbone interact. energy: -0.803 local terms energy: -582.297375 where: bonds (distance) C4'-P energy: -94.187 bonds (distance) P-C4' energy: -92.991 flat angles C4'-P-C4' energy: -119.187 flat angles P-C4'-P energy: -88.384 tors. eta vs tors. theta energy: -187.548 Dist. restrs. and SS energy: 7.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1964.012324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.012324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.790815 (E_RNA) where: Base-Base interactions energy: -1397.480 where: short stacking energy: -572.468 Base-Backbone interact. energy: -1.584 local terms energy: -571.726761 where: bonds (distance) C4'-P energy: -91.101 bonds (distance) P-C4' energy: -98.835 flat angles C4'-P-C4' energy: -114.064 flat angles P-C4'-P energy: -86.644 tors. eta vs tors. theta energy: -181.083 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -1865.162136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.162136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.909860 (E_RNA) where: Base-Base interactions energy: -1324.792 where: short stacking energy: -547.492 Base-Backbone interact. energy: -0.510 local terms energy: -550.607786 where: bonds (distance) C4'-P energy: -90.986 bonds (distance) P-C4' energy: -95.696 flat angles C4'-P-C4' energy: -115.170 flat angles P-C4'-P energy: -70.635 tors. eta vs tors. theta energy: -178.120 Dist. restrs. and SS energy: 10.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1833.307341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.307341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.382343 (E_RNA) where: Base-Base interactions energy: -1319.443 where: short stacking energy: -541.702 Base-Backbone interact. energy: -1.809 local terms energy: -520.130671 where: bonds (distance) C4'-P energy: -79.801 bonds (distance) P-C4' energy: -83.025 flat angles C4'-P-C4' energy: -116.281 flat angles P-C4'-P energy: -73.872 tors. eta vs tors. theta energy: -167.152 Dist. restrs. and SS energy: 8.075 (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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -1802.626952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.626952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1807.928224 (E_RNA) where: Base-Base interactions energy: -1314.450 where: short stacking energy: -533.484 Base-Backbone interact. energy: -0.637 local terms energy: -492.840590 where: bonds (distance) C4'-P energy: -82.235 bonds (distance) P-C4' energy: -82.627 flat angles C4'-P-C4' energy: -108.447 flat angles P-C4'-P energy: -61.561 tors. eta vs tors. theta energy: -157.970 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -1767.341017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.341017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.543363 (E_RNA) where: Base-Base interactions energy: -1270.997 where: short stacking energy: -514.588 Base-Backbone interact. energy: -0.184 local terms energy: -502.363116 where: bonds (distance) C4'-P energy: -69.433 bonds (distance) P-C4' energy: -93.223 flat angles C4'-P-C4' energy: -112.854 flat angles P-C4'-P energy: -72.394 tors. eta vs tors. theta energy: -154.459 Dist. restrs. and SS energy: 6.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -1579.146896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1579.146896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.052864 (E_RNA) where: Base-Base interactions energy: -1171.261 where: short stacking energy: -466.166 Base-Backbone interact. energy: -0.883 local terms energy: -422.908280 where: bonds (distance) C4'-P energy: -79.951 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -70.915 flat angles P-C4'-P energy: -71.495 tors. eta vs tors. theta energy: -143.662 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: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -2118.860009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.860009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.092974 (E_RNA) where: Base-Base interactions energy: -1516.329 where: short stacking energy: -625.101 Base-Backbone interact. energy: -1.005 local terms energy: -606.758981 where: bonds (distance) C4'-P energy: -81.769 bonds (distance) P-C4' energy: -102.740 flat angles C4'-P-C4' energy: -125.612 flat angles P-C4'-P energy: -99.689 tors. eta vs tors. theta energy: -196.948 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: 2, replica: 6 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -2042.068499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.068499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.352582 (E_RNA) where: Base-Base interactions energy: -1440.401 where: short stacking energy: -586.962 Base-Backbone interact. energy: 0.657 local terms energy: -606.608161 where: bonds (distance) C4'-P energy: -102.382 bonds (distance) P-C4' energy: -110.057 flat angles C4'-P-C4' energy: -124.328 flat angles P-C4'-P energy: -82.765 tors. eta vs tors. theta energy: -187.076 Dist. restrs. and SS energy: 4.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -2045.485355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.485355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.210668 (E_RNA) where: Base-Base interactions energy: -1444.149 where: short stacking energy: -598.037 Base-Backbone interact. energy: 0.484 local terms energy: -606.545721 where: bonds (distance) C4'-P energy: -97.974 bonds (distance) P-C4' energy: -106.469 flat angles C4'-P-C4' energy: -128.548 flat angles P-C4'-P energy: -88.530 tors. eta vs tors. theta energy: -185.025 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1970.076260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.076260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.246740 (E_RNA) where: Base-Base interactions energy: -1412.580 where: short stacking energy: -570.377 Base-Backbone interact. energy: -0.396 local terms energy: -561.270905 where: bonds (distance) C4'-P energy: -91.673 bonds (distance) P-C4' energy: -89.489 flat angles C4'-P-C4' energy: -116.030 flat angles P-C4'-P energy: -79.729 tors. eta vs tors. theta energy: -184.350 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1922.230641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.230641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.211084 (E_RNA) where: Base-Base interactions energy: -1355.754 where: short stacking energy: -539.557 Base-Backbone interact. energy: -0.931 local terms energy: -573.525609 where: bonds (distance) C4'-P energy: -96.403 bonds (distance) P-C4' energy: -96.896 flat angles C4'-P-C4' energy: -115.463 flat angles P-C4'-P energy: -84.916 tors. eta vs tors. theta energy: -179.848 Dist. restrs. and SS energy: 7.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -1877.679528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1877.679528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.564483 (E_RNA) where: Base-Base interactions energy: -1342.547 where: short stacking energy: -531.468 Base-Backbone interact. energy: -0.949 local terms energy: -539.069276 where: bonds (distance) C4'-P energy: -79.484 bonds (distance) P-C4' energy: -95.663 flat angles C4'-P-C4' energy: -116.298 flat angles P-C4'-P energy: -72.917 tors. eta vs tors. theta energy: -174.707 Dist. restrs. and SS energy: 4.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1844.704056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.704056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.196916 (E_RNA) where: Base-Base interactions energy: -1317.345 where: short stacking energy: -547.919 Base-Backbone interact. energy: -0.875 local terms energy: -532.977129 where: bonds (distance) C4'-P energy: -77.741 bonds (distance) P-C4' energy: -93.242 flat angles C4'-P-C4' energy: -111.384 flat angles P-C4'-P energy: -74.705 tors. eta vs tors. theta energy: -175.905 Dist. restrs. and SS energy: 6.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -1792.505419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1792.505419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.802994 (E_RNA) where: Base-Base interactions energy: -1264.237 where: short stacking energy: -518.530 Base-Backbone interact. energy: 1.399 local terms energy: -535.964496 where: bonds (distance) C4'-P energy: -92.608 bonds (distance) P-C4' energy: -98.121 flat angles C4'-P-C4' energy: -112.102 flat angles P-C4'-P energy: -76.327 tors. eta vs tors. theta energy: -156.807 Dist. restrs. and SS energy: 6.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -1757.865957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1757.865957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1765.621515 (E_RNA) where: Base-Base interactions energy: -1256.217 where: short stacking energy: -528.098 Base-Backbone interact. energy: 3.259 local terms energy: -512.662703 where: bonds (distance) C4'-P energy: -92.900 bonds (distance) P-C4' energy: -73.230 flat angles C4'-P-C4' energy: -112.372 flat angles P-C4'-P energy: -71.920 tors. eta vs tors. theta energy: -162.241 Dist. restrs. and SS energy: 7.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -1541.136464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1541.136464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1555.051902 (E_RNA) where: Base-Base interactions energy: -1122.765 where: short stacking energy: -439.285 Base-Backbone interact. energy: 0.278 local terms energy: -432.564184 where: bonds (distance) C4'-P energy: -73.953 bonds (distance) P-C4' energy: -63.598 flat angles C4'-P-C4' energy: -94.888 flat angles P-C4'-P energy: -56.539 tors. eta vs tors. theta energy: -143.587 Dist. restrs. and SS energy: 13.915 (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: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -2093.512801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.512801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2100.072472 (E_RNA) where: Base-Base interactions energy: -1477.027 where: short stacking energy: -611.482 Base-Backbone interact. energy: -1.938 local terms energy: -621.107858 where: bonds (distance) C4'-P energy: -103.777 bonds (distance) P-C4' energy: -105.488 flat angles C4'-P-C4' energy: -125.967 flat angles P-C4'-P energy: -93.560 tors. eta vs tors. theta energy: -192.316 Dist. restrs. and SS energy: 6.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -2080.588714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.588714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.334758 (E_RNA) where: Base-Base interactions energy: -1496.784 where: short stacking energy: -612.150 Base-Backbone interact. energy: -0.627 local terms energy: -589.923863 where: bonds (distance) C4'-P energy: -102.503 bonds (distance) P-C4' energy: -96.085 flat angles C4'-P-C4' energy: -121.837 flat angles P-C4'-P energy: -82.565 tors. eta vs tors. theta energy: -186.933 Dist. restrs. and SS energy: 6.746 (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: 10 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -2029.988596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.988596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.470687 (E_RNA) where: Base-Base interactions energy: -1432.888 where: short stacking energy: -587.013 Base-Backbone interact. energy: 0.262 local terms energy: -601.844645 where: bonds (distance) C4'-P energy: -92.645 bonds (distance) P-C4' energy: -97.249 flat angles C4'-P-C4' energy: -129.692 flat angles P-C4'-P energy: -91.115 tors. eta vs tors. theta energy: -191.144 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1994.357935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.357935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.555236 (E_RNA) where: Base-Base interactions energy: -1440.288 where: short stacking energy: -586.601 Base-Backbone interact. energy: 0.812 local terms energy: -563.079288 where: bonds (distance) C4'-P energy: -95.791 bonds (distance) P-C4' energy: -87.564 flat angles C4'-P-C4' energy: -117.513 flat angles P-C4'-P energy: -79.737 tors. eta vs tors. theta energy: -182.474 Dist. restrs. and SS energy: 8.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1958.967057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.967057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.427972 (E_RNA) where: Base-Base interactions energy: -1380.661 where: short stacking energy: -570.014 Base-Backbone interact. energy: -0.520 local terms energy: -584.247354 where: bonds (distance) C4'-P energy: -81.451 bonds (distance) P-C4' energy: -108.079 flat angles C4'-P-C4' energy: -125.426 flat angles P-C4'-P energy: -77.057 tors. eta vs tors. theta energy: -192.234 Dist. restrs. and SS energy: 6.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1891.768775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.768775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.914475 (E_RNA) where: Base-Base interactions energy: -1347.274 where: short stacking energy: -551.390 Base-Backbone interact. energy: -1.127 local terms energy: -548.513470 where: bonds (distance) C4'-P energy: -105.766 bonds (distance) P-C4' energy: -72.007 flat angles C4'-P-C4' energy: -114.105 flat angles P-C4'-P energy: -78.414 tors. eta vs tors. theta energy: -178.221 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1842.200314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.200314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.980811 (E_RNA) where: Base-Base interactions energy: -1327.851 where: short stacking energy: -533.597 Base-Backbone interact. energy: 1.646 local terms energy: -522.776293 where: bonds (distance) C4'-P energy: -90.750 bonds (distance) P-C4' energy: -80.206 flat angles C4'-P-C4' energy: -104.099 flat angles P-C4'-P energy: -75.217 tors. eta vs tors. theta energy: -172.504 Dist. restrs. and SS energy: 6.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -1762.735395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.735395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.474185 (E_RNA) where: Base-Base interactions energy: -1263.110 where: short stacking energy: -511.572 Base-Backbone interact. energy: -1.218 local terms energy: -503.145816 where: bonds (distance) C4'-P energy: -70.918 bonds (distance) P-C4' energy: -88.726 flat angles C4'-P-C4' energy: -105.110 flat angles P-C4'-P energy: -69.280 tors. eta vs tors. theta energy: -169.113 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -1730.234530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.234530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.984814 (E_RNA) where: Base-Base interactions energy: -1224.362 where: short stacking energy: -475.068 Base-Backbone interact. energy: -0.814 local terms energy: -512.808755 where: bonds (distance) C4'-P energy: -98.756 bonds (distance) P-C4' energy: -90.145 flat angles C4'-P-C4' energy: -103.948 flat angles P-C4'-P energy: -67.498 tors. eta vs tors. theta energy: -152.462 Dist. restrs. and SS energy: 7.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -1504.427490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1504.427490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1516.720736 (E_RNA) where: Base-Base interactions energy: -1112.366 where: short stacking energy: -427.863 Base-Backbone interact. energy: -0.367 local terms energy: -403.987926 where: bonds (distance) C4'-P energy: -67.640 bonds (distance) P-C4' energy: -69.290 flat angles C4'-P-C4' energy: -86.806 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -134.762 Dist. restrs. and SS energy: 12.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -2075.997474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.997474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.359525 (E_RNA) where: Base-Base interactions energy: -1463.768 where: short stacking energy: -604.707 Base-Backbone interact. energy: -1.380 local terms energy: -617.211139 where: bonds (distance) C4'-P energy: -105.636 bonds (distance) P-C4' energy: -106.325 flat angles C4'-P-C4' energy: -122.955 flat angles P-C4'-P energy: -91.613 tors. eta vs tors. theta energy: -190.681 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: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -2077.641125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.641125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.529031 (E_RNA) where: Base-Base interactions energy: -1486.983 where: short stacking energy: -598.943 Base-Backbone interact. energy: -1.866 local terms energy: -597.679967 where: bonds (distance) C4'-P energy: -100.296 bonds (distance) P-C4' energy: -104.909 flat angles C4'-P-C4' energy: -116.827 flat angles P-C4'-P energy: -83.787 tors. eta vs tors. theta energy: -191.861 Dist. restrs. and SS energy: 8.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -2015.277903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.277903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.609775 (E_RNA) where: Base-Base interactions energy: -1425.133 where: short stacking energy: -587.136 Base-Backbone interact. energy: 0.541 local terms energy: -596.017422 where: bonds (distance) C4'-P energy: -85.325 bonds (distance) P-C4' energy: -110.000 flat angles C4'-P-C4' energy: -126.163 flat angles P-C4'-P energy: -86.588 tors. eta vs tors. theta energy: -187.941 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1995.165987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.165987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.589691 (E_RNA) where: Base-Base interactions energy: -1428.397 where: short stacking energy: -606.437 Base-Backbone interact. energy: -0.773 local terms energy: -571.419568 where: bonds (distance) C4'-P energy: -89.531 bonds (distance) P-C4' energy: -89.455 flat angles C4'-P-C4' energy: -115.579 flat angles P-C4'-P energy: -86.973 tors. eta vs tors. theta energy: -189.882 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1971.988501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.988501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.417044 (E_RNA) where: Base-Base interactions energy: -1395.330 where: short stacking energy: -569.494 Base-Backbone interact. energy: -1.420 local terms energy: -581.667228 where: bonds (distance) C4'-P energy: -100.653 bonds (distance) P-C4' energy: -102.147 flat angles C4'-P-C4' energy: -116.500 flat angles P-C4'-P energy: -81.589 tors. eta vs tors. theta energy: -180.777 Dist. restrs. and SS energy: 6.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1878.067613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.067613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1885.886926 (E_RNA) where: Base-Base interactions energy: -1347.560 where: short stacking energy: -551.225 Base-Backbone interact. energy: 1.410 local terms energy: -539.736671 where: bonds (distance) C4'-P energy: -90.022 bonds (distance) P-C4' energy: -101.642 flat angles C4'-P-C4' energy: -101.234 flat angles P-C4'-P energy: -65.628 tors. eta vs tors. theta energy: -181.210 Dist. restrs. and SS energy: 7.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -1856.807142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.807142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1861.382081 (E_RNA) where: Base-Base interactions energy: -1320.385 where: short stacking energy: -520.813 Base-Backbone interact. energy: -1.581 local terms energy: -539.415824 where: bonds (distance) C4'-P energy: -94.469 bonds (distance) P-C4' energy: -80.994 flat angles C4'-P-C4' energy: -116.359 flat angles P-C4'-P energy: -75.600 tors. eta vs tors. theta energy: -171.994 Dist. restrs. and SS energy: 4.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -1803.640296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.640296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.398100 (E_RNA) where: Base-Base interactions energy: -1293.716 where: short stacking energy: -522.777 Base-Backbone interact. energy: 1.966 local terms energy: -518.647449 where: bonds (distance) C4'-P energy: -69.757 bonds (distance) P-C4' energy: -88.415 flat angles C4'-P-C4' energy: -114.636 flat angles P-C4'-P energy: -76.002 tors. eta vs tors. theta energy: -169.837 Dist. restrs. and SS energy: 6.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -1786.522611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.522611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1794.957382 (E_RNA) where: Base-Base interactions energy: -1277.957 where: short stacking energy: -516.172 Base-Backbone interact. energy: -0.033 local terms energy: -516.967331 where: bonds (distance) C4'-P energy: -78.470 bonds (distance) P-C4' energy: -103.660 flat angles C4'-P-C4' energy: -103.367 flat angles P-C4'-P energy: -68.887 tors. eta vs tors. theta energy: -162.582 Dist. restrs. and SS energy: 8.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -1551.266429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1551.266429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1561.653871 (E_RNA) where: Base-Base interactions energy: -1139.057 where: short stacking energy: -438.510 Base-Backbone interact. energy: -1.858 local terms energy: -420.739661 where: bonds (distance) C4'-P energy: -79.850 bonds (distance) P-C4' energy: -95.692 flat angles C4'-P-C4' energy: -81.617 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -124.067 Dist. restrs. and SS energy: 10.387 (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: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -2118.913502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.913502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.965864 (E_RNA) where: Base-Base interactions energy: -1496.884 where: short stacking energy: -596.787 Base-Backbone interact. energy: -0.272 local terms energy: -630.810391 where: bonds (distance) C4'-P energy: -97.593 bonds (distance) P-C4' energy: -113.588 flat angles C4'-P-C4' energy: -134.804 flat angles P-C4'-P energy: -98.403 tors. eta vs tors. theta energy: -186.422 Dist. restrs. and SS energy: 9.052 (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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -2064.172719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.172719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.411850 (E_RNA) where: Base-Base interactions energy: -1485.959 where: short stacking energy: -604.743 Base-Backbone interact. energy: -3.087 local terms energy: -581.365228 where: bonds (distance) C4'-P energy: -85.241 bonds (distance) P-C4' energy: -108.112 flat angles C4'-P-C4' energy: -121.675 flat angles P-C4'-P energy: -83.313 tors. eta vs tors. theta energy: -183.024 Dist. restrs. and SS energy: 6.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -2026.720404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.720404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.355842 (E_RNA) where: Base-Base interactions energy: -1447.814 where: short stacking energy: -583.977 Base-Backbone interact. energy: -1.514 local terms energy: -581.027589 where: bonds (distance) C4'-P energy: -89.036 bonds (distance) P-C4' energy: -93.129 flat angles C4'-P-C4' energy: -121.978 flat angles P-C4'-P energy: -94.667 tors. eta vs tors. theta energy: -182.219 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: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1992.948653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.948653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.588344 (E_RNA) where: Base-Base interactions energy: -1420.863 where: short stacking energy: -575.578 Base-Backbone interact. energy: 0.073 local terms energy: -576.798823 where: bonds (distance) C4'-P energy: -101.784 bonds (distance) P-C4' energy: -104.222 flat angles C4'-P-C4' energy: -114.819 flat angles P-C4'-P energy: -70.110 tors. eta vs tors. theta energy: -185.864 Dist. restrs. and SS energy: 4.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1951.942893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.942893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.037059 (E_RNA) where: Base-Base interactions energy: -1392.943 where: short stacking energy: -556.430 Base-Backbone interact. energy: -0.636 local terms energy: -562.458235 where: bonds (distance) C4'-P energy: -82.452 bonds (distance) P-C4' energy: -104.887 flat angles C4'-P-C4' energy: -104.908 flat angles P-C4'-P energy: -85.186 tors. eta vs tors. theta energy: -185.025 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: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1876.094067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.094067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.622613 (E_RNA) where: Base-Base interactions energy: -1318.829 where: short stacking energy: -538.212 Base-Backbone interact. energy: -0.436 local terms energy: -561.356968 where: bonds (distance) C4'-P energy: -95.200 bonds (distance) P-C4' energy: -101.166 flat angles C4'-P-C4' energy: -105.550 flat angles P-C4'-P energy: -85.315 tors. eta vs tors. theta energy: -174.126 Dist. restrs. and SS energy: 4.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -1857.551308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.551308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.699778 (E_RNA) where: Base-Base interactions energy: -1310.955 where: short stacking energy: -540.175 Base-Backbone interact. energy: -0.517 local terms energy: -551.228395 where: bonds (distance) C4'-P energy: -86.784 bonds (distance) P-C4' energy: -97.657 flat angles C4'-P-C4' energy: -113.379 flat angles P-C4'-P energy: -82.962 tors. eta vs tors. theta energy: -170.446 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -1787.110510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1787.110510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.971951 (E_RNA) where: Base-Base interactions energy: -1277.277 where: short stacking energy: -523.104 Base-Backbone interact. energy: 1.327 local terms energy: -517.022211 where: bonds (distance) C4'-P energy: -93.962 bonds (distance) P-C4' energy: -93.037 flat angles C4'-P-C4' energy: -103.098 flat angles P-C4'-P energy: -61.497 tors. eta vs tors. theta energy: -165.429 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -1755.702063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1755.702063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1761.162508 (E_RNA) where: Base-Base interactions energy: -1267.650 where: short stacking energy: -495.633 Base-Backbone interact. energy: -0.146 local terms energy: -493.367432 where: bonds (distance) C4'-P energy: -81.645 bonds (distance) P-C4' energy: -84.316 flat angles C4'-P-C4' energy: -106.888 flat angles P-C4'-P energy: -65.045 tors. eta vs tors. theta energy: -155.473 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: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -1584.739924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.739924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1595.682570 (E_RNA) where: Base-Base interactions energy: -1147.347 where: short stacking energy: -452.461 Base-Backbone interact. energy: -0.048 local terms energy: -448.288038 where: bonds (distance) C4'-P energy: -81.195 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -101.390 flat angles P-C4'-P energy: -65.399 tors. eta vs tors. theta energy: -135.882 Dist. restrs. and SS energy: 10.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -2131.260310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2131.260310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.530600 (E_RNA) where: Base-Base interactions energy: -1522.759 where: short stacking energy: -625.089 Base-Backbone interact. energy: -0.746 local terms energy: -613.025111 where: bonds (distance) C4'-P energy: -98.567 bonds (distance) P-C4' energy: -101.396 flat angles C4'-P-C4' energy: -127.247 flat angles P-C4'-P energy: -87.896 tors. eta vs tors. theta energy: -197.920 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -2071.402569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.402569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.471176 (E_RNA) where: Base-Base interactions energy: -1459.614 where: short stacking energy: -614.492 Base-Backbone interact. energy: -0.493 local terms energy: -615.364081 where: bonds (distance) C4'-P energy: -106.077 bonds (distance) P-C4' energy: -101.359 flat angles C4'-P-C4' energy: -128.921 flat angles P-C4'-P energy: -84.078 tors. eta vs tors. theta energy: -194.929 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -2000.275278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.275278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.129821 (E_RNA) where: Base-Base interactions energy: -1452.095 where: short stacking energy: -592.160 Base-Backbone interact. energy: 2.034 local terms energy: -555.069626 where: bonds (distance) C4'-P energy: -92.079 bonds (distance) P-C4' energy: -88.197 flat angles C4'-P-C4' energy: -110.109 flat angles P-C4'-P energy: -80.694 tors. eta vs tors. theta energy: -183.991 Dist. restrs. and SS energy: 4.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1978.654186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1978.654186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.140306 (E_RNA) where: Base-Base interactions energy: -1400.390 where: short stacking energy: -576.882 Base-Backbone interact. energy: -0.151 local terms energy: -583.599304 where: bonds (distance) C4'-P energy: -84.620 bonds (distance) P-C4' energy: -95.560 flat angles C4'-P-C4' energy: -122.763 flat angles P-C4'-P energy: -88.029 tors. eta vs tors. theta energy: -192.627 Dist. restrs. and SS energy: 5.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -1948.792332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.792332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1954.294046 (E_RNA) where: Base-Base interactions energy: -1388.394 where: short stacking energy: -585.729 Base-Backbone interact. energy: -0.361 local terms energy: -565.538616 where: bonds (distance) C4'-P energy: -103.926 bonds (distance) P-C4' energy: -86.477 flat angles C4'-P-C4' energy: -122.970 flat angles P-C4'-P energy: -71.733 tors. eta vs tors. theta energy: -180.432 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1882.363390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.363390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.884833 (E_RNA) where: Base-Base interactions energy: -1348.763 where: short stacking energy: -557.831 Base-Backbone interact. energy: 0.336 local terms energy: -540.458469 where: bonds (distance) C4'-P energy: -90.593 bonds (distance) P-C4' energy: -77.871 flat angles C4'-P-C4' energy: -118.822 flat angles P-C4'-P energy: -77.883 tors. eta vs tors. theta energy: -175.290 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -1827.425582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.425582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.727166 (E_RNA) where: Base-Base interactions energy: -1295.751 where: short stacking energy: -514.997 Base-Backbone interact. energy: 1.660 local terms energy: -538.635703 where: bonds (distance) C4'-P energy: -94.000 bonds (distance) P-C4' energy: -88.890 flat angles C4'-P-C4' energy: -110.417 flat angles P-C4'-P energy: -79.857 tors. eta vs tors. theta energy: -165.472 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -1786.934750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.934750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.232399 (E_RNA) where: Base-Base interactions energy: -1288.416 where: short stacking energy: -523.164 Base-Backbone interact. energy: -0.659 local terms energy: -503.157572 where: bonds (distance) C4'-P energy: -96.551 bonds (distance) P-C4' energy: -66.343 flat angles C4'-P-C4' energy: -106.769 flat angles P-C4'-P energy: -71.895 tors. eta vs tors. theta energy: -161.600 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -1713.430647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.430647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.172390 (E_RNA) where: Base-Base interactions energy: -1253.272 where: short stacking energy: -482.220 Base-Backbone interact. energy: 0.135 local terms energy: -475.035681 where: bonds (distance) C4'-P energy: -82.112 bonds (distance) P-C4' energy: -85.986 flat angles C4'-P-C4' energy: -100.121 flat angles P-C4'-P energy: -54.821 tors. eta vs tors. theta energy: -151.996 Dist. restrs. and SS energy: 14.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -1586.814835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.814835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.093217 (E_RNA) where: Base-Base interactions energy: -1133.316 where: short stacking energy: -440.667 Base-Backbone interact. energy: -2.487 local terms energy: -467.289971 where: bonds (distance) C4'-P energy: -80.766 bonds (distance) P-C4' energy: -90.741 flat angles C4'-P-C4' energy: -93.569 flat angles P-C4'-P energy: -64.376 tors. eta vs tors. theta energy: -137.838 Dist. restrs. and SS energy: 16.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -2110.332561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.332561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.772183 (E_RNA) where: Base-Base interactions energy: -1490.803 where: short stacking energy: -615.872 Base-Backbone interact. energy: 0.752 local terms energy: -627.721219 where: bonds (distance) C4'-P energy: -113.267 bonds (distance) P-C4' energy: -111.734 flat angles C4'-P-C4' energy: -125.678 flat angles P-C4'-P energy: -86.307 tors. eta vs tors. theta energy: -190.734 Dist. restrs. and SS energy: 7.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -2083.521988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.521988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.348465 (E_RNA) where: Base-Base interactions energy: -1478.614 where: short stacking energy: -624.249 Base-Backbone interact. energy: 3.140 local terms energy: -611.873944 where: bonds (distance) C4'-P energy: -91.764 bonds (distance) P-C4' energy: -106.118 flat angles C4'-P-C4' energy: -124.266 flat angles P-C4'-P energy: -95.835 tors. eta vs tors. theta energy: -193.890 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: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -2018.162501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.162501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.565434 (E_RNA) where: Base-Base interactions energy: -1464.080 where: short stacking energy: -600.902 Base-Backbone interact. energy: -0.769 local terms energy: -556.717113 where: bonds (distance) C4'-P energy: -71.789 bonds (distance) P-C4' energy: -91.339 flat angles C4'-P-C4' energy: -116.727 flat angles P-C4'-P energy: -91.566 tors. eta vs tors. theta energy: -185.297 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1980.275292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1980.275292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.444553 (E_RNA) where: Base-Base interactions energy: -1418.688 where: short stacking energy: -599.285 Base-Backbone interact. energy: -0.722 local terms energy: -568.034724 where: bonds (distance) C4'-P energy: -100.559 bonds (distance) P-C4' energy: -77.166 flat angles C4'-P-C4' energy: -124.443 flat angles P-C4'-P energy: -77.514 tors. eta vs tors. theta energy: -188.353 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1905.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1905.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1910.372895 (E_RNA) where: Base-Base interactions energy: -1360.455 where: short stacking energy: -554.508 Base-Backbone interact. energy: -0.146 local terms energy: -549.771679 where: bonds (distance) C4'-P energy: -78.263 bonds (distance) P-C4' energy: -95.661 flat angles C4'-P-C4' energy: -112.389 flat angles P-C4'-P energy: -85.980 tors. eta vs tors. theta energy: -177.479 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -1924.680687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1924.680687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.748669 (E_RNA) where: Base-Base interactions energy: -1363.998 where: short stacking energy: -558.961 Base-Backbone interact. energy: -0.657 local terms energy: -566.093981 where: bonds (distance) C4'-P energy: -95.057 bonds (distance) P-C4' energy: -108.658 flat angles C4'-P-C4' energy: -109.962 flat angles P-C4'-P energy: -72.275 tors. eta vs tors. theta energy: -180.143 Dist. restrs. and SS energy: 6.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -1865.008644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.008644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.637548 (E_RNA) where: Base-Base interactions energy: -1330.912 where: short stacking energy: -540.041 Base-Backbone interact. energy: 0.293 local terms energy: -541.018393 where: bonds (distance) C4'-P energy: -89.327 bonds (distance) P-C4' energy: -94.186 flat angles C4'-P-C4' energy: -101.343 flat angles P-C4'-P energy: -74.969 tors. eta vs tors. theta energy: -181.193 Dist. restrs. and SS energy: 6.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -1750.891330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.891330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.533756 (E_RNA) where: Base-Base interactions energy: -1239.221 where: short stacking energy: -510.009 Base-Backbone interact. energy: 7.244 local terms energy: -525.557062 where: bonds (distance) C4'-P energy: -88.133 bonds (distance) P-C4' energy: -89.554 flat angles C4'-P-C4' energy: -114.539 flat angles P-C4'-P energy: -69.418 tors. eta vs tors. theta energy: -163.913 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -1730.716084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1730.716084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.578820 (E_RNA) where: Base-Base interactions energy: -1245.233 where: short stacking energy: -501.377 Base-Backbone interact. energy: -0.216 local terms energy: -499.130406 where: bonds (distance) C4'-P energy: -82.892 bonds (distance) P-C4' energy: -71.289 flat angles C4'-P-C4' energy: -114.481 flat angles P-C4'-P energy: -70.376 tors. eta vs tors. theta energy: -160.093 Dist. restrs. and SS energy: 13.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -1591.577363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.577363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.804223 (E_RNA) where: Base-Base interactions energy: -1186.038 where: short stacking energy: -470.911 Base-Backbone interact. energy: 0.090 local terms energy: -420.856153 where: bonds (distance) C4'-P energy: -74.124 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -95.198 flat angles P-C4'-P energy: -52.904 tors. eta vs tors. theta energy: -139.211 Dist. restrs. and SS energy: 15.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -2117.390677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.390677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.147910 (E_RNA) where: Base-Base interactions energy: -1502.646 where: short stacking energy: -621.941 Base-Backbone interact. energy: -1.367 local terms energy: -619.134441 where: bonds (distance) C4'-P energy: -107.242 bonds (distance) P-C4' energy: -101.735 flat angles C4'-P-C4' energy: -125.628 flat angles P-C4'-P energy: -91.383 tors. eta vs tors. theta energy: -193.147 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -2060.720406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.720406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2065.461861 (E_RNA) where: Base-Base interactions energy: -1467.139 where: short stacking energy: -608.167 Base-Backbone interact. energy: -0.047 local terms energy: -598.275151 where: bonds (distance) C4'-P energy: -104.507 bonds (distance) P-C4' energy: -92.152 flat angles C4'-P-C4' energy: -124.699 flat angles P-C4'-P energy: -83.317 tors. eta vs tors. theta energy: -193.601 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: 3, replica: 9 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -2000.641094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.641094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.300569 (E_RNA) where: Base-Base interactions energy: -1406.505 where: short stacking energy: -579.993 Base-Backbone interact. energy: -0.562 local terms energy: -598.233612 where: bonds (distance) C4'-P energy: -94.181 bonds (distance) P-C4' energy: -110.433 flat angles C4'-P-C4' energy: -127.180 flat angles P-C4'-P energy: -77.071 tors. eta vs tors. theta energy: -189.369 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -2004.429882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.429882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2008.807775 (E_RNA) where: Base-Base interactions energy: -1420.691 where: short stacking energy: -578.138 Base-Backbone interact. energy: -0.776 local terms energy: -587.341108 where: bonds (distance) C4'-P energy: -111.767 bonds (distance) P-C4' energy: -96.091 flat angles C4'-P-C4' energy: -121.408 flat angles P-C4'-P energy: -73.206 tors. eta vs tors. theta energy: -184.870 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1926.293514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.293514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.504284 (E_RNA) where: Base-Base interactions energy: -1399.513 where: short stacking energy: -543.623 Base-Backbone interact. energy: 0.358 local terms energy: -533.349147 where: bonds (distance) C4'-P energy: -81.821 bonds (distance) P-C4' energy: -91.266 flat angles C4'-P-C4' energy: -110.893 flat angles P-C4'-P energy: -69.219 tors. eta vs tors. theta energy: -180.150 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -1911.871010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.871010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.321432 (E_RNA) where: Base-Base interactions energy: -1383.884 where: short stacking energy: -552.170 Base-Backbone interact. energy: -0.488 local terms energy: -531.949820 where: bonds (distance) C4'-P energy: -83.773 bonds (distance) P-C4' energy: -85.950 flat angles C4'-P-C4' energy: -115.479 flat angles P-C4'-P energy: -73.186 tors. eta vs tors. theta energy: -173.561 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1846.085663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.085663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.107539 (E_RNA) where: Base-Base interactions energy: -1329.889 where: short stacking energy: -522.387 Base-Backbone interact. energy: -0.929 local terms energy: -521.289270 where: bonds (distance) C4'-P energy: -78.146 bonds (distance) P-C4' energy: -95.119 flat angles C4'-P-C4' energy: -110.743 flat angles P-C4'-P energy: -71.091 tors. eta vs tors. theta energy: -166.190 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -1786.102486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.102486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.293680 (E_RNA) where: Base-Base interactions energy: -1279.520 where: short stacking energy: -512.539 Base-Backbone interact. energy: -1.929 local terms energy: -510.844746 where: bonds (distance) C4'-P energy: -80.677 bonds (distance) P-C4' energy: -97.034 flat angles C4'-P-C4' energy: -110.786 flat angles P-C4'-P energy: -63.835 tors. eta vs tors. theta energy: -158.512 Dist. restrs. and SS energy: 6.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -1683.513313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.513313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.906417 (E_RNA) where: Base-Base interactions energy: -1229.142 where: short stacking energy: -483.464 Base-Backbone interact. energy: -2.964 local terms energy: -455.801277 where: bonds (distance) C4'-P energy: -73.474 bonds (distance) P-C4' energy: -60.219 flat angles C4'-P-C4' energy: -94.014 flat angles P-C4'-P energy: -65.066 tors. eta vs tors. theta energy: -163.028 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -1567.662344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1567.662344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1576.822874 (E_RNA) where: Base-Base interactions energy: -1149.413 where: short stacking energy: -453.288 Base-Backbone interact. energy: 0.945 local terms energy: -428.354484 where: bonds (distance) C4'-P energy: -67.863 bonds (distance) P-C4' energy: -49.658 flat angles C4'-P-C4' energy: -113.047 flat angles P-C4'-P energy: -65.299 tors. eta vs tors. theta energy: -132.488 Dist. restrs. and SS energy: 9.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -2110.149045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.149045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.788466 (E_RNA) where: Base-Base interactions energy: -1494.456 where: short stacking energy: -618.144 Base-Backbone interact. energy: -1.565 local terms energy: -622.768371 where: bonds (distance) C4'-P energy: -109.305 bonds (distance) P-C4' energy: -102.782 flat angles C4'-P-C4' energy: -124.389 flat angles P-C4'-P energy: -90.159 tors. eta vs tors. theta energy: -196.133 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -2055.915930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.915930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2060.536483 (E_RNA) where: Base-Base interactions energy: -1465.263 where: short stacking energy: -605.816 Base-Backbone interact. energy: -0.624 local terms energy: -594.649512 where: bonds (distance) C4'-P energy: -95.008 bonds (distance) P-C4' energy: -105.090 flat angles C4'-P-C4' energy: -120.559 flat angles P-C4'-P energy: -84.308 tors. eta vs tors. theta energy: -189.685 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: 3, replica: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -2006.226594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.226594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.429643 (E_RNA) where: Base-Base interactions energy: -1451.004 where: short stacking energy: -578.420 Base-Backbone interact. energy: -0.655 local terms energy: -558.770226 where: bonds (distance) C4'-P energy: -98.536 bonds (distance) P-C4' energy: -82.984 flat angles C4'-P-C4' energy: -116.720 flat angles P-C4'-P energy: -76.509 tors. eta vs tors. theta energy: -184.021 Dist. restrs. and SS energy: 4.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1977.127846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.127846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.505052 (E_RNA) where: Base-Base interactions energy: -1418.874 where: short stacking energy: -580.433 Base-Backbone interact. energy: -1.082 local terms energy: -561.549435 where: bonds (distance) C4'-P energy: -87.573 bonds (distance) P-C4' energy: -103.068 flat angles C4'-P-C4' energy: -112.255 flat angles P-C4'-P energy: -73.834 tors. eta vs tors. theta energy: -184.819 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -1922.852060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1922.852060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.807648 (E_RNA) where: Base-Base interactions energy: -1392.302 where: short stacking energy: -559.330 Base-Backbone interact. energy: 1.974 local terms energy: -538.479763 where: bonds (distance) C4'-P energy: -97.906 bonds (distance) P-C4' energy: -68.393 flat angles C4'-P-C4' energy: -115.441 flat angles P-C4'-P energy: -80.599 tors. eta vs tors. theta energy: -176.140 Dist. restrs. and SS energy: 5.956 (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: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1914.819909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1914.819909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1921.201555 (E_RNA) where: Base-Base interactions energy: -1361.047 where: short stacking energy: -564.195 Base-Backbone interact. energy: 2.231 local terms energy: -562.385951 where: bonds (distance) C4'-P energy: -98.404 bonds (distance) P-C4' energy: -93.214 flat angles C4'-P-C4' energy: -117.712 flat angles P-C4'-P energy: -71.451 tors. eta vs tors. theta energy: -181.604 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1834.160452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.160452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.048016 (E_RNA) where: Base-Base interactions energy: -1324.516 where: short stacking energy: -526.053 Base-Backbone interact. energy: -1.886 local terms energy: -517.646403 where: bonds (distance) C4'-P energy: -73.708 bonds (distance) P-C4' energy: -89.881 flat angles C4'-P-C4' energy: -109.079 flat angles P-C4'-P energy: -75.815 tors. eta vs tors. theta energy: -169.164 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -1717.578565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1717.578565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.205758 (E_RNA) where: Base-Base interactions energy: -1225.534 where: short stacking energy: -471.431 Base-Backbone interact. energy: -0.592 local terms energy: -499.079595 where: bonds (distance) C4'-P energy: -90.811 bonds (distance) P-C4' energy: -88.958 flat angles C4'-P-C4' energy: -94.503 flat angles P-C4'-P energy: -73.359 tors. eta vs tors. theta energy: -151.449 Dist. restrs. and SS energy: 7.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -1683.001598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.001598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.657992 (E_RNA) where: Base-Base interactions energy: -1232.142 where: short stacking energy: -477.623 Base-Backbone interact. energy: 0.757 local terms energy: -458.272773 where: bonds (distance) C4'-P energy: -72.414 bonds (distance) P-C4' energy: -75.697 flat angles C4'-P-C4' energy: -96.385 flat angles P-C4'-P energy: -69.432 tors. eta vs tors. theta energy: -144.344 Dist. restrs. and SS energy: 6.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -1577.571268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.571268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1586.656383 (E_RNA) where: Base-Base interactions energy: -1151.380 where: short stacking energy: -446.690 Base-Backbone interact. energy: -2.797 local terms energy: -432.478776 where: bonds (distance) C4'-P energy: -87.598 bonds (distance) P-C4' energy: -64.742 flat angles C4'-P-C4' energy: -100.020 flat angles P-C4'-P energy: -56.651 tors. eta vs tors. theta energy: -123.467 Dist. restrs. and SS energy: 9.085 (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: 4 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -2113.482634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.482634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.129701 (E_RNA) where: Base-Base interactions energy: -1500.603 where: short stacking energy: -620.055 Base-Backbone interact. energy: -0.811 local terms energy: -618.715839 where: bonds (distance) C4'-P energy: -101.044 bonds (distance) P-C4' energy: -115.651 flat angles C4'-P-C4' energy: -116.120 flat angles P-C4'-P energy: -91.972 tors. eta vs tors. theta energy: -193.929 Dist. restrs. and SS energy: 6.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -2075.177611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.177611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.215148 (E_RNA) where: Base-Base interactions energy: -1457.683 where: short stacking energy: -613.624 Base-Backbone interact. energy: 5.518 local terms energy: -626.050781 where: bonds (distance) C4'-P energy: -107.854 bonds (distance) P-C4' energy: -106.143 flat angles C4'-P-C4' energy: -127.435 flat angles P-C4'-P energy: -95.758 tors. eta vs tors. theta energy: -188.860 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: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -2017.549045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.549045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.940267 (E_RNA) where: Base-Base interactions energy: -1433.792 where: short stacking energy: -578.796 Base-Backbone interact. energy: -0.551 local terms energy: -588.596363 where: bonds (distance) C4'-P energy: -100.258 bonds (distance) P-C4' energy: -103.472 flat angles C4'-P-C4' energy: -117.668 flat angles P-C4'-P energy: -85.355 tors. eta vs tors. theta energy: -181.844 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1968.153365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.153365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.094465 (E_RNA) where: Base-Base interactions energy: -1400.514 where: short stacking energy: -572.121 Base-Backbone interact. energy: -1.857 local terms energy: -569.723698 where: bonds (distance) C4'-P energy: -91.445 bonds (distance) P-C4' energy: -101.933 flat angles C4'-P-C4' energy: -121.151 flat angles P-C4'-P energy: -80.879 tors. eta vs tors. theta energy: -174.316 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -1932.346464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.346464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.546109 (E_RNA) where: Base-Base interactions energy: -1389.619 where: short stacking energy: -567.468 Base-Backbone interact. energy: 2.328 local terms energy: -551.255841 where: bonds (distance) C4'-P energy: -78.371 bonds (distance) P-C4' energy: -103.548 flat angles C4'-P-C4' energy: -114.663 flat angles P-C4'-P energy: -73.774 tors. eta vs tors. theta energy: -180.901 Dist. restrs. and SS energy: 6.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1896.639001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.639001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.574508 (E_RNA) where: Base-Base interactions energy: -1365.618 where: short stacking energy: -555.868 Base-Backbone interact. energy: -2.115 local terms energy: -533.841560 where: bonds (distance) C4'-P energy: -91.123 bonds (distance) P-C4' energy: -78.630 flat angles C4'-P-C4' energy: -112.470 flat angles P-C4'-P energy: -65.994 tors. eta vs tors. theta energy: -185.625 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -1869.735895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.735895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.325839 (E_RNA) where: Base-Base interactions energy: -1345.609 where: short stacking energy: -528.167 Base-Backbone interact. energy: -1.360 local terms energy: -527.356372 where: bonds (distance) C4'-P energy: -88.141 bonds (distance) P-C4' energy: -79.933 flat angles C4'-P-C4' energy: -112.253 flat angles P-C4'-P energy: -73.404 tors. eta vs tors. theta energy: -173.626 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -1771.515383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.515383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.681724 (E_RNA) where: Base-Base interactions energy: -1291.217 where: short stacking energy: -512.790 Base-Backbone interact. energy: -0.670 local terms energy: -489.794298 where: bonds (distance) C4'-P energy: -77.682 bonds (distance) P-C4' energy: -68.859 flat angles C4'-P-C4' energy: -112.571 flat angles P-C4'-P energy: -68.604 tors. eta vs tors. theta energy: -162.078 Dist. restrs. and SS energy: 10.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -1726.941998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.941998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1735.067224 (E_RNA) where: Base-Base interactions energy: -1230.513 where: short stacking energy: -502.918 Base-Backbone interact. energy: -1.138 local terms energy: -503.415713 where: bonds (distance) C4'-P energy: -82.349 bonds (distance) P-C4' energy: -92.482 flat angles C4'-P-C4' energy: -105.082 flat angles P-C4'-P energy: -66.374 tors. eta vs tors. theta energy: -157.129 Dist. restrs. and SS energy: 8.125 (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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -1607.031446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.031446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.632413 (E_RNA) where: Base-Base interactions energy: -1169.668 where: short stacking energy: -460.520 Base-Backbone interact. energy: 0.077 local terms energy: -452.040956 where: bonds (distance) C4'-P energy: -67.084 bonds (distance) P-C4' energy: -88.241 flat angles C4'-P-C4' energy: -93.590 flat angles P-C4'-P energy: -61.816 tors. eta vs tors. theta energy: -141.310 Dist. restrs. and SS energy: 14.601 (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: 346 Temperature: 0.900000 Total energy: -2115.034030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.034030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.759379 (E_RNA) where: Base-Base interactions energy: -1492.610 where: short stacking energy: -614.975 Base-Backbone interact. energy: 1.275 local terms energy: -631.423975 where: bonds (distance) C4'-P energy: -114.341 bonds (distance) P-C4' energy: -108.420 flat angles C4'-P-C4' energy: -121.838 flat angles P-C4'-P energy: -93.033 tors. eta vs tors. theta energy: -193.792 Dist. restrs. and SS energy: 7.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -2058.141215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.141215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.230361 (E_RNA) where: Base-Base interactions energy: -1455.099 where: short stacking energy: -609.183 Base-Backbone interact. energy: -0.377 local terms energy: -606.754919 where: bonds (distance) C4'-P energy: -98.851 bonds (distance) P-C4' energy: -108.100 flat angles C4'-P-C4' energy: -120.947 flat angles P-C4'-P energy: -93.356 tors. eta vs tors. theta energy: -185.501 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: 3, replica: 5 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1998.989682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.989682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.270459 (E_RNA) where: Base-Base interactions energy: -1423.760 where: short stacking energy: -579.108 Base-Backbone interact. energy: -0.444 local terms energy: -579.066534 where: bonds (distance) C4'-P energy: -106.463 bonds (distance) P-C4' energy: -90.283 flat angles C4'-P-C4' energy: -121.533 flat angles P-C4'-P energy: -90.539 tors. eta vs tors. theta energy: -170.248 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: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -1962.593521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1962.593521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.447221 (E_RNA) where: Base-Base interactions energy: -1406.600 where: short stacking energy: -568.011 Base-Backbone interact. energy: -0.334 local terms energy: -559.513717 where: bonds (distance) C4'-P energy: -102.728 bonds (distance) P-C4' energy: -86.310 flat angles C4'-P-C4' energy: -116.426 flat angles P-C4'-P energy: -74.937 tors. eta vs tors. theta energy: -179.113 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: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -1942.068667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.068667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.608754 (E_RNA) where: Base-Base interactions energy: -1389.878 where: short stacking energy: -564.069 Base-Backbone interact. energy: -0.765 local terms energy: -555.965909 where: bonds (distance) C4'-P energy: -90.189 bonds (distance) P-C4' energy: -86.435 flat angles C4'-P-C4' energy: -117.038 flat angles P-C4'-P energy: -79.132 tors. eta vs tors. theta energy: -183.172 Dist. restrs. and SS energy: 4.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1836.925523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.925523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.818643 (E_RNA) where: Base-Base interactions energy: -1312.356 where: short stacking energy: -530.517 Base-Backbone interact. energy: -0.487 local terms energy: -529.976148 where: bonds (distance) C4'-P energy: -79.555 bonds (distance) P-C4' energy: -89.430 flat angles C4'-P-C4' energy: -111.030 flat angles P-C4'-P energy: -77.815 tors. eta vs tors. theta energy: -172.147 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: 7, replica: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -1845.365149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.365149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.600510 (E_RNA) where: Base-Base interactions energy: -1333.744 where: short stacking energy: -529.335 Base-Backbone interact. energy: 0.797 local terms energy: -517.653728 where: bonds (distance) C4'-P energy: -91.830 bonds (distance) P-C4' energy: -75.792 flat angles C4'-P-C4' energy: -107.460 flat angles P-C4'-P energy: -70.435 tors. eta vs tors. theta energy: -172.137 Dist. restrs. and SS energy: 5.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -1764.094689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.094689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.183689 (E_RNA) where: Base-Base interactions energy: -1265.346 where: short stacking energy: -508.957 Base-Backbone interact. energy: -0.567 local terms energy: -504.270670 where: bonds (distance) C4'-P energy: -81.526 bonds (distance) P-C4' energy: -86.853 flat angles C4'-P-C4' energy: -105.617 flat angles P-C4'-P energy: -67.732 tors. eta vs tors. theta energy: -162.542 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: 9, replica: 2 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -1735.599086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1735.599086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1741.465181 (E_RNA) where: Base-Base interactions energy: -1234.452 where: short stacking energy: -506.480 Base-Backbone interact. energy: 1.529 local terms energy: -508.542618 where: bonds (distance) C4'-P energy: -75.724 bonds (distance) P-C4' energy: -90.047 flat angles C4'-P-C4' energy: -109.876 flat angles P-C4'-P energy: -74.945 tors. eta vs tors. theta energy: -157.951 Dist. restrs. and SS energy: 5.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -1607.066329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.066329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1621.095155 (E_RNA) where: Base-Base interactions energy: -1169.133 where: short stacking energy: -461.345 Base-Backbone interact. energy: -2.241 local terms energy: -449.721451 where: bonds (distance) C4'-P energy: -75.094 bonds (distance) P-C4' energy: -79.906 flat angles C4'-P-C4' energy: -101.161 flat angles P-C4'-P energy: -62.319 tors. eta vs tors. theta energy: -131.242 Dist. restrs. and SS energy: 14.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -2120.938566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.938566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.936897 (E_RNA) where: Base-Base interactions energy: -1490.749 where: short stacking energy: -616.020 Base-Backbone interact. energy: -1.347 local terms energy: -640.841041 where: bonds (distance) C4'-P energy: -102.504 bonds (distance) P-C4' energy: -117.398 flat angles C4'-P-C4' energy: -134.461 flat angles P-C4'-P energy: -89.814 tors. eta vs tors. theta energy: -196.664 Dist. restrs. and SS energy: 11.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -2069.446402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.446402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.286275 (E_RNA) where: Base-Base interactions energy: -1473.747 where: short stacking energy: -608.168 Base-Backbone interact. energy: 0.965 local terms energy: -602.504720 where: bonds (distance) C4'-P energy: -96.976 bonds (distance) P-C4' energy: -100.446 flat angles C4'-P-C4' energy: -129.955 flat angles P-C4'-P energy: -90.530 tors. eta vs tors. theta energy: -184.597 Dist. restrs. and SS energy: 5.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -2027.449637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.449637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.177489 (E_RNA) where: Base-Base interactions energy: -1455.984 where: short stacking energy: -587.459 Base-Backbone interact. energy: -1.118 local terms energy: -574.075340 where: bonds (distance) C4'-P energy: -89.554 bonds (distance) P-C4' energy: -94.475 flat angles C4'-P-C4' energy: -113.281 flat angles P-C4'-P energy: -93.240 tors. eta vs tors. theta energy: -183.524 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1998.986631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.986631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.376602 (E_RNA) where: Base-Base interactions energy: -1403.945 where: short stacking energy: -584.287 Base-Backbone interact. energy: 1.769 local terms energy: -602.200305 where: bonds (distance) C4'-P energy: -107.060 bonds (distance) P-C4' energy: -108.179 flat angles C4'-P-C4' energy: -118.980 flat angles P-C4'-P energy: -84.715 tors. eta vs tors. theta energy: -183.267 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: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1919.486073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.486073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.795317 (E_RNA) where: Base-Base interactions energy: -1366.449 where: short stacking energy: -568.929 Base-Backbone interact. energy: 1.623 local terms energy: -559.969136 where: bonds (distance) C4'-P energy: -94.638 bonds (distance) P-C4' energy: -98.044 flat angles C4'-P-C4' energy: -118.850 flat angles P-C4'-P energy: -72.062 tors. eta vs tors. theta energy: -176.375 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -1934.219120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.219120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.953627 (E_RNA) where: Base-Base interactions energy: -1383.002 where: short stacking energy: -557.820 Base-Backbone interact. energy: -0.856 local terms energy: -556.096222 where: bonds (distance) C4'-P energy: -81.436 bonds (distance) P-C4' energy: -89.862 flat angles C4'-P-C4' energy: -123.020 flat angles P-C4'-P energy: -79.633 tors. eta vs tors. theta energy: -182.146 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -1833.865260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.865260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.196868 (E_RNA) where: Base-Base interactions energy: -1318.727 where: short stacking energy: -548.469 Base-Backbone interact. energy: -0.450 local terms energy: -520.020262 where: bonds (distance) C4'-P energy: -87.686 bonds (distance) P-C4' energy: -77.290 flat angles C4'-P-C4' energy: -112.082 flat angles P-C4'-P energy: -70.788 tors. eta vs tors. theta energy: -172.174 Dist. restrs. and SS energy: 5.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -1752.430554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.430554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.786980 (E_RNA) where: Base-Base interactions energy: -1249.954 where: short stacking energy: -500.978 Base-Backbone interact. energy: -0.164 local terms energy: -507.669109 where: bonds (distance) C4'-P energy: -80.338 bonds (distance) P-C4' energy: -83.606 flat angles C4'-P-C4' energy: -115.742 flat angles P-C4'-P energy: -66.363 tors. eta vs tors. theta energy: -161.620 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -1684.366349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1684.366349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1698.678851 (E_RNA) where: Base-Base interactions energy: -1215.098 where: short stacking energy: -476.085 Base-Backbone interact. energy: -0.985 local terms energy: -482.596458 where: bonds (distance) C4'-P energy: -95.354 bonds (distance) P-C4' energy: -86.569 flat angles C4'-P-C4' energy: -87.192 flat angles P-C4'-P energy: -71.643 tors. eta vs tors. theta energy: -141.839 Dist. restrs. and SS energy: 14.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -1665.277515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1665.277515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.850824 (E_RNA) where: Base-Base interactions energy: -1216.847 where: short stacking energy: -480.577 Base-Backbone interact. energy: -0.518 local terms energy: -454.485805 where: bonds (distance) C4'-P energy: -73.042 bonds (distance) P-C4' energy: -85.351 flat angles C4'-P-C4' energy: -84.374 flat angles P-C4'-P energy: -53.508 tors. eta vs tors. theta energy: -158.212 Dist. restrs. and SS energy: 6.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -2097.999208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.999208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.129517 (E_RNA) where: Base-Base interactions energy: -1513.026 where: short stacking energy: -617.547 Base-Backbone interact. energy: 0.136 local terms energy: -594.239814 where: bonds (distance) C4'-P energy: -92.398 bonds (distance) P-C4' energy: -96.914 flat angles C4'-P-C4' energy: -125.354 flat angles P-C4'-P energy: -90.146 tors. eta vs tors. theta energy: -189.427 Dist. restrs. and SS energy: 9.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -2083.204711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.204711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.133049 (E_RNA) where: Base-Base interactions energy: -1478.073 where: short stacking energy: -606.885 Base-Backbone interact. energy: -0.606 local terms energy: -607.454494 where: bonds (distance) C4'-P energy: -105.313 bonds (distance) P-C4' energy: -106.494 flat angles C4'-P-C4' energy: -121.225 flat angles P-C4'-P energy: -81.888 tors. eta vs tors. theta energy: -192.535 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1998.430731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.430731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.871149 (E_RNA) where: Base-Base interactions energy: -1427.215 where: short stacking energy: -582.710 Base-Backbone interact. energy: 2.025 local terms energy: -578.680762 where: bonds (distance) C4'-P energy: -103.973 bonds (distance) P-C4' energy: -103.739 flat angles C4'-P-C4' energy: -114.772 flat angles P-C4'-P energy: -78.939 tors. eta vs tors. theta energy: -177.258 Dist. restrs. and SS energy: 5.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -1959.050831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.050831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.894523 (E_RNA) where: Base-Base interactions energy: -1399.852 where: short stacking energy: -571.678 Base-Backbone interact. energy: -0.452 local terms energy: -563.589755 where: bonds (distance) C4'-P energy: -101.667 bonds (distance) P-C4' energy: -83.924 flat angles C4'-P-C4' energy: -116.913 flat angles P-C4'-P energy: -82.023 tors. eta vs tors. theta energy: -179.063 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1940.716985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1940.716985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1944.628767 (E_RNA) where: Base-Base interactions energy: -1384.445 where: short stacking energy: -570.748 Base-Backbone interact. energy: -0.915 local terms energy: -559.268609 where: bonds (distance) C4'-P energy: -101.603 bonds (distance) P-C4' energy: -87.485 flat angles C4'-P-C4' energy: -117.579 flat angles P-C4'-P energy: -69.963 tors. eta vs tors. theta energy: -182.638 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -1889.093240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.093240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.110420 (E_RNA) where: Base-Base interactions energy: -1352.658 where: short stacking energy: -531.263 Base-Backbone interact. energy: -0.444 local terms energy: -541.008104 where: bonds (distance) C4'-P energy: -92.319 bonds (distance) P-C4' energy: -82.160 flat angles C4'-P-C4' energy: -108.656 flat angles P-C4'-P energy: -82.804 tors. eta vs tors. theta energy: -175.069 Dist. restrs. and SS energy: 5.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -1804.633029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.633029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1810.719436 (E_RNA) where: Base-Base interactions energy: -1299.580 where: short stacking energy: -536.881 Base-Backbone interact. energy: -1.454 local terms energy: -509.684903 where: bonds (distance) C4'-P energy: -93.334 bonds (distance) P-C4' energy: -89.121 flat angles C4'-P-C4' energy: -108.802 flat angles P-C4'-P energy: -62.345 tors. eta vs tors. theta energy: -156.083 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: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -1802.697763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.697763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.961545 (E_RNA) where: Base-Base interactions energy: -1307.930 where: short stacking energy: -527.801 Base-Backbone interact. energy: 0.996 local terms energy: -500.027505 where: bonds (distance) C4'-P energy: -66.146 bonds (distance) P-C4' energy: -84.820 flat angles C4'-P-C4' energy: -105.198 flat angles P-C4'-P energy: -76.020 tors. eta vs tors. theta energy: -167.843 Dist. restrs. and SS energy: 4.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -1690.225790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.225790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.895507 (E_RNA) where: Base-Base interactions energy: -1223.753 where: short stacking energy: -491.411 Base-Backbone interact. energy: -1.953 local terms energy: -479.189754 where: bonds (distance) C4'-P energy: -82.357 bonds (distance) P-C4' energy: -71.481 flat angles C4'-P-C4' energy: -92.446 flat angles P-C4'-P energy: -78.563 tors. eta vs tors. theta energy: -154.343 Dist. restrs. and SS energy: 14.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -1645.644031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.644031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.349972 (E_RNA) where: Base-Base interactions energy: -1188.075 where: short stacking energy: -475.389 Base-Backbone interact. energy: 0.063 local terms energy: -468.338220 where: bonds (distance) C4'-P energy: -76.683 bonds (distance) P-C4' energy: -79.894 flat angles C4'-P-C4' energy: -99.019 flat angles P-C4'-P energy: -66.266 tors. eta vs tors. theta energy: -146.477 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -2117.545269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.545269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.111504 (E_RNA) where: Base-Base interactions energy: -1506.583 where: short stacking energy: -628.581 Base-Backbone interact. energy: -0.506 local terms energy: -617.022343 where: bonds (distance) C4'-P energy: -112.161 bonds (distance) P-C4' energy: -101.476 flat angles C4'-P-C4' energy: -126.091 flat angles P-C4'-P energy: -84.861 tors. eta vs tors. theta energy: -192.433 Dist. restrs. and SS energy: 6.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -2065.938316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.938316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.743119 (E_RNA) where: Base-Base interactions energy: -1478.376 where: short stacking energy: -608.287 Base-Backbone interact. energy: -3.242 local terms energy: -590.124971 where: bonds (distance) C4'-P energy: -99.795 bonds (distance) P-C4' energy: -94.302 flat angles C4'-P-C4' energy: -124.052 flat angles P-C4'-P energy: -85.042 tors. eta vs tors. theta energy: -186.934 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -2042.153933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.153933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.286509 (E_RNA) where: Base-Base interactions energy: -1435.269 where: short stacking energy: -564.647 Base-Backbone interact. energy: -1.490 local terms energy: -609.527377 where: bonds (distance) C4'-P energy: -105.483 bonds (distance) P-C4' energy: -100.772 flat angles C4'-P-C4' energy: -131.988 flat angles P-C4'-P energy: -87.905 tors. eta vs tors. theta energy: -183.380 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1977.397315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.397315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.746578 (E_RNA) where: Base-Base interactions energy: -1408.613 where: short stacking energy: -594.712 Base-Backbone interact. energy: 0.468 local terms energy: -573.601763 where: bonds (distance) C4'-P energy: -101.214 bonds (distance) P-C4' energy: -90.680 flat angles C4'-P-C4' energy: -117.995 flat angles P-C4'-P energy: -85.257 tors. eta vs tors. theta energy: -178.456 Dist. restrs. and SS energy: 4.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1917.570044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.570044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.681681 (E_RNA) where: Base-Base interactions energy: -1383.275 where: short stacking energy: -576.130 Base-Backbone interact. energy: 1.289 local terms energy: -540.695939 where: bonds (distance) C4'-P energy: -90.670 bonds (distance) P-C4' energy: -81.561 flat angles C4'-P-C4' energy: -117.048 flat angles P-C4'-P energy: -74.496 tors. eta vs tors. theta energy: -176.921 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: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -1860.585283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.585283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1867.405742 (E_RNA) where: Base-Base interactions energy: -1327.940 where: short stacking energy: -524.599 Base-Backbone interact. energy: 0.468 local terms energy: -539.933644 where: bonds (distance) C4'-P energy: -88.723 bonds (distance) P-C4' energy: -102.020 flat angles C4'-P-C4' energy: -104.117 flat angles P-C4'-P energy: -73.687 tors. eta vs tors. theta energy: -171.387 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -1805.253463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1805.253463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.875027 (E_RNA) where: Base-Base interactions energy: -1289.326 where: short stacking energy: -537.751 Base-Backbone interact. energy: -1.566 local terms energy: -518.983162 where: bonds (distance) C4'-P energy: -85.904 bonds (distance) P-C4' energy: -95.500 flat angles C4'-P-C4' energy: -114.919 flat angles P-C4'-P energy: -64.973 tors. eta vs tors. theta energy: -157.687 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: 8, replica: 3 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -1814.353563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.353563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.490744 (E_RNA) where: Base-Base interactions energy: -1309.930 where: short stacking energy: -531.338 Base-Backbone interact. energy: -0.617 local terms energy: -507.943814 where: bonds (distance) C4'-P energy: -80.297 bonds (distance) P-C4' energy: -79.030 flat angles C4'-P-C4' energy: -104.660 flat angles P-C4'-P energy: -71.152 tors. eta vs tors. theta energy: -172.806 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -1683.884059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.884059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1699.101778 (E_RNA) where: Base-Base interactions energy: -1209.923 where: short stacking energy: -492.303 Base-Backbone interact. energy: 2.999 local terms energy: -492.178456 where: bonds (distance) C4'-P energy: -76.615 bonds (distance) P-C4' energy: -72.901 flat angles C4'-P-C4' energy: -118.249 flat angles P-C4'-P energy: -72.437 tors. eta vs tors. theta energy: -151.976 Dist. restrs. and SS energy: 15.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -1636.351480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.351480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.267347 (E_RNA) where: Base-Base interactions energy: -1169.806 where: short stacking energy: -470.403 Base-Backbone interact. energy: 1.675 local terms energy: -477.136913 where: bonds (distance) C4'-P energy: -84.894 bonds (distance) P-C4' energy: -79.344 flat angles C4'-P-C4' energy: -110.606 flat angles P-C4'-P energy: -67.780 tors. eta vs tors. theta energy: -134.512 Dist. restrs. and SS energy: 8.916 (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: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -2111.679961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.679961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.611390 (E_RNA) where: Base-Base interactions energy: -1496.218 where: short stacking energy: -606.088 Base-Backbone interact. energy: -0.625 local terms energy: -618.768908 where: bonds (distance) C4'-P energy: -109.069 bonds (distance) P-C4' energy: -104.841 flat angles C4'-P-C4' energy: -126.124 flat angles P-C4'-P energy: -86.156 tors. eta vs tors. theta energy: -192.579 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -2072.864101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.864101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.119506 (E_RNA) where: Base-Base interactions energy: -1478.054 where: short stacking energy: -614.237 Base-Backbone interact. energy: -1.768 local terms energy: -598.297180 where: bonds (distance) C4'-P energy: -105.383 bonds (distance) P-C4' energy: -98.114 flat angles C4'-P-C4' energy: -115.290 flat angles P-C4'-P energy: -87.559 tors. eta vs tors. theta energy: -191.951 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: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -2061.537971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.537971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.130841 (E_RNA) where: Base-Base interactions energy: -1468.495 where: short stacking energy: -588.081 Base-Backbone interact. energy: -0.673 local terms energy: -596.963449 where: bonds (distance) C4'-P energy: -105.607 bonds (distance) P-C4' energy: -106.194 flat angles C4'-P-C4' energy: -122.554 flat angles P-C4'-P energy: -80.071 tors. eta vs tors. theta energy: -182.537 Dist. restrs. and SS energy: 4.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1983.062517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.062517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.979991 (E_RNA) where: Base-Base interactions energy: -1431.869 where: short stacking energy: -596.431 Base-Backbone interact. energy: -0.813 local terms energy: -555.297167 where: bonds (distance) C4'-P energy: -104.936 bonds (distance) P-C4' energy: -76.651 flat angles C4'-P-C4' energy: -115.372 flat angles P-C4'-P energy: -78.085 tors. eta vs tors. theta energy: -180.253 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: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1874.837861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.837861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.516435 (E_RNA) where: Base-Base interactions energy: -1340.307 where: short stacking energy: -538.466 Base-Backbone interact. energy: 1.405 local terms energy: -543.614395 where: bonds (distance) C4'-P energy: -74.484 bonds (distance) P-C4' energy: -104.030 flat angles C4'-P-C4' energy: -118.327 flat angles P-C4'-P energy: -78.075 tors. eta vs tors. theta energy: -168.698 Dist. restrs. and SS energy: 7.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1899.305427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.305427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.168910 (E_RNA) where: Base-Base interactions energy: -1350.786 where: short stacking energy: -543.155 Base-Backbone interact. energy: -2.417 local terms energy: -555.966111 where: bonds (distance) C4'-P energy: -89.973 bonds (distance) P-C4' energy: -97.645 flat angles C4'-P-C4' energy: -113.882 flat angles P-C4'-P energy: -78.995 tors. eta vs tors. theta energy: -175.472 Dist. restrs. and SS energy: 9.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -1821.890143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.890143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.024745 (E_RNA) where: Base-Base interactions energy: -1296.553 where: short stacking energy: -525.366 Base-Backbone interact. energy: 3.781 local terms energy: -534.252653 where: bonds (distance) C4'-P energy: -70.945 bonds (distance) P-C4' energy: -102.275 flat angles C4'-P-C4' energy: -105.744 flat angles P-C4'-P energy: -80.495 tors. eta vs tors. theta energy: -174.794 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -1799.860591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.860591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1805.756365 (E_RNA) where: Base-Base interactions energy: -1296.231 where: short stacking energy: -518.698 Base-Backbone interact. energy: -0.097 local terms energy: -509.427935 where: bonds (distance) C4'-P energy: -91.917 bonds (distance) P-C4' energy: -81.148 flat angles C4'-P-C4' energy: -105.190 flat angles P-C4'-P energy: -72.735 tors. eta vs tors. theta energy: -158.438 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -1685.121806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1685.121806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.873821 (E_RNA) where: Base-Base interactions energy: -1194.432 where: short stacking energy: -468.454 Base-Backbone interact. energy: 2.040 local terms energy: -504.482513 where: bonds (distance) C4'-P energy: -81.851 bonds (distance) P-C4' energy: -101.752 flat angles C4'-P-C4' energy: -102.680 flat angles P-C4'-P energy: -69.744 tors. eta vs tors. theta energy: -148.454 Dist. restrs. and SS energy: 11.752 (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: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -1637.902211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.902211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.664398 (E_RNA) where: Base-Base interactions energy: -1174.805 where: short stacking energy: -453.933 Base-Backbone interact. energy: -1.542 local terms energy: -471.317513 where: bonds (distance) C4'-P energy: -78.965 bonds (distance) P-C4' energy: -81.992 flat angles C4'-P-C4' energy: -88.787 flat angles P-C4'-P energy: -66.390 tors. eta vs tors. theta energy: -155.184 Dist. restrs. and SS energy: 9.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -2121.478156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.478156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.920084 (E_RNA) where: Base-Base interactions energy: -1507.477 where: short stacking energy: -605.957 Base-Backbone interact. energy: -1.390 local terms energy: -619.053399 where: bonds (distance) C4'-P energy: -98.752 bonds (distance) P-C4' energy: -98.917 flat angles C4'-P-C4' energy: -128.925 flat angles P-C4'-P energy: -95.482 tors. eta vs tors. theta energy: -196.977 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -2094.449807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.449807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.995276 (E_RNA) where: Base-Base interactions energy: -1496.105 where: short stacking energy: -602.344 Base-Backbone interact. energy: 0.258 local terms energy: -602.148669 where: bonds (distance) C4'-P energy: -98.584 bonds (distance) P-C4' energy: -103.391 flat angles C4'-P-C4' energy: -126.501 flat angles P-C4'-P energy: -77.441 tors. eta vs tors. theta energy: -196.232 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -2059.228026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2059.228026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2064.524668 (E_RNA) where: Base-Base interactions energy: -1470.289 where: short stacking energy: -610.376 Base-Backbone interact. energy: -1.694 local terms energy: -592.541855 where: bonds (distance) C4'-P energy: -99.746 bonds (distance) P-C4' energy: -99.281 flat angles C4'-P-C4' energy: -121.504 flat angles P-C4'-P energy: -80.450 tors. eta vs tors. theta energy: -191.560 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1989.914468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.914468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.478325 (E_RNA) where: Base-Base interactions energy: -1416.698 where: short stacking energy: -574.734 Base-Backbone interact. energy: 0.576 local terms energy: -580.356477 where: bonds (distance) C4'-P energy: -99.249 bonds (distance) P-C4' energy: -103.947 flat angles C4'-P-C4' energy: -123.329 flat angles P-C4'-P energy: -74.100 tors. eta vs tors. theta energy: -179.732 Dist. restrs. and SS energy: 6.564 (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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -1918.141182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.141182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.236466 (E_RNA) where: Base-Base interactions energy: -1355.083 where: short stacking energy: -553.264 Base-Backbone interact. energy: -1.221 local terms energy: -567.932423 where: bonds (distance) C4'-P energy: -96.305 bonds (distance) P-C4' energy: -107.262 flat angles C4'-P-C4' energy: -110.876 flat angles P-C4'-P energy: -79.696 tors. eta vs tors. theta energy: -173.793 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1870.739688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.739688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.137592 (E_RNA) where: Base-Base interactions energy: -1325.211 where: short stacking energy: -533.895 Base-Backbone interact. energy: -0.637 local terms energy: -551.289722 where: bonds (distance) C4'-P energy: -91.051 bonds (distance) P-C4' energy: -110.911 flat angles C4'-P-C4' energy: -106.875 flat angles P-C4'-P energy: -72.801 tors. eta vs tors. theta energy: -169.653 Dist. restrs. and SS energy: 6.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1796.802974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.802974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.152956 (E_RNA) where: Base-Base interactions energy: -1285.419 where: short stacking energy: -528.863 Base-Backbone interact. energy: -1.550 local terms energy: -515.184417 where: bonds (distance) C4'-P energy: -92.219 bonds (distance) P-C4' energy: -83.004 flat angles C4'-P-C4' energy: -115.552 flat angles P-C4'-P energy: -62.588 tors. eta vs tors. theta energy: -161.821 Dist. restrs. and SS energy: 5.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -1781.652340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.652340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.473387 (E_RNA) where: Base-Base interactions energy: -1267.930 where: short stacking energy: -508.762 Base-Backbone interact. energy: 0.629 local terms energy: -519.172341 where: bonds (distance) C4'-P energy: -92.275 bonds (distance) P-C4' energy: -88.546 flat angles C4'-P-C4' energy: -109.221 flat angles P-C4'-P energy: -70.404 tors. eta vs tors. theta energy: -158.726 Dist. restrs. and SS energy: 4.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -1674.859312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.859312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1684.746160 (E_RNA) where: Base-Base interactions energy: -1223.085 where: short stacking energy: -489.973 Base-Backbone interact. energy: -1.024 local terms energy: -460.637901 where: bonds (distance) C4'-P energy: -76.495 bonds (distance) P-C4' energy: -81.826 flat angles C4'-P-C4' energy: -83.675 flat angles P-C4'-P energy: -71.090 tors. eta vs tors. theta energy: -147.551 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -1626.057123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.057123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.554787 (E_RNA) where: Base-Base interactions energy: -1182.235 where: short stacking energy: -460.022 Base-Backbone interact. energy: 1.020 local terms energy: -455.339845 where: bonds (distance) C4'-P energy: -89.106 bonds (distance) P-C4' energy: -78.004 flat angles C4'-P-C4' energy: -85.902 flat angles P-C4'-P energy: -62.075 tors. eta vs tors. theta energy: -140.253 Dist. restrs. and SS energy: 10.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -2100.261877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.261877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.462101 (E_RNA) where: Base-Base interactions energy: -1486.258 where: short stacking energy: -592.502 Base-Backbone interact. energy: -0.698 local terms energy: -618.505932 where: bonds (distance) C4'-P energy: -113.422 bonds (distance) P-C4' energy: -104.916 flat angles C4'-P-C4' energy: -125.946 flat angles P-C4'-P energy: -89.547 tors. eta vs tors. theta energy: -184.675 Dist. restrs. and SS energy: 5.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -2078.879583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.879583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.418171 (E_RNA) where: Base-Base interactions energy: -1494.443 where: short stacking energy: -620.990 Base-Backbone interact. energy: -0.392 local terms energy: -592.582944 where: bonds (distance) C4'-P energy: -99.615 bonds (distance) P-C4' energy: -101.906 flat angles C4'-P-C4' energy: -121.904 flat angles P-C4'-P energy: -81.468 tors. eta vs tors. theta energy: -187.690 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1992.990622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1992.990622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2000.058314 (E_RNA) where: Base-Base interactions energy: -1418.600 where: short stacking energy: -584.847 Base-Backbone interact. energy: -1.399 local terms energy: -580.059598 where: bonds (distance) C4'-P energy: -95.404 bonds (distance) P-C4' energy: -105.382 flat angles C4'-P-C4' energy: -122.677 flat angles P-C4'-P energy: -76.274 tors. eta vs tors. theta energy: -180.322 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1977.652221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.652221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.850773 (E_RNA) where: Base-Base interactions energy: -1413.904 where: short stacking energy: -565.828 Base-Backbone interact. energy: -0.843 local terms energy: -568.104000 where: bonds (distance) C4'-P energy: -94.545 bonds (distance) P-C4' energy: -94.648 flat angles C4'-P-C4' energy: -112.433 flat angles P-C4'-P energy: -87.168 tors. eta vs tors. theta energy: -179.310 Dist. restrs. and SS energy: 5.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1896.706143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1896.706143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1905.650416 (E_RNA) where: Base-Base interactions energy: -1357.765 where: short stacking energy: -562.163 Base-Backbone interact. energy: -1.052 local terms energy: -546.832831 where: bonds (distance) C4'-P energy: -98.903 bonds (distance) P-C4' energy: -95.490 flat angles C4'-P-C4' energy: -114.035 flat angles P-C4'-P energy: -64.133 tors. eta vs tors. theta energy: -174.272 Dist. restrs. and SS energy: 8.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -1862.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.547620 (E_RNA) where: Base-Base interactions energy: -1346.447 where: short stacking energy: -555.104 Base-Backbone interact. energy: -1.303 local terms energy: -521.797238 where: bonds (distance) C4'-P energy: -89.589 bonds (distance) P-C4' energy: -88.539 flat angles C4'-P-C4' energy: -105.054 flat angles P-C4'-P energy: -63.640 tors. eta vs tors. theta energy: -174.976 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1817.316124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.316124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.110639 (E_RNA) where: Base-Base interactions energy: -1311.088 where: short stacking energy: -530.697 Base-Backbone interact. energy: -1.014 local terms energy: -511.008743 where: bonds (distance) C4'-P energy: -72.387 bonds (distance) P-C4' energy: -102.828 flat angles C4'-P-C4' energy: -111.253 flat angles P-C4'-P energy: -56.263 tors. eta vs tors. theta energy: -168.279 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -1791.847859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.847859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.831253 (E_RNA) where: Base-Base interactions energy: -1296.569 where: short stacking energy: -518.389 Base-Backbone interact. energy: 1.199 local terms energy: -502.460862 where: bonds (distance) C4'-P energy: -74.499 bonds (distance) P-C4' energy: -88.942 flat angles C4'-P-C4' energy: -107.781 flat angles P-C4'-P energy: -72.824 tors. eta vs tors. theta energy: -158.416 Dist. restrs. and SS energy: 5.983 (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: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -1648.597163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1648.597163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1662.995440 (E_RNA) where: Base-Base interactions energy: -1169.849 where: short stacking energy: -474.119 Base-Backbone interact. energy: -1.341 local terms energy: -491.805659 where: bonds (distance) C4'-P energy: -87.501 bonds (distance) P-C4' energy: -77.601 flat angles C4'-P-C4' energy: -118.916 flat angles P-C4'-P energy: -67.944 tors. eta vs tors. theta energy: -139.844 Dist. restrs. and SS energy: 14.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -1679.452877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1679.452877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1691.498541 (E_RNA) where: Base-Base interactions energy: -1205.049 where: short stacking energy: -474.364 Base-Backbone interact. energy: -2.762 local terms energy: -483.687360 where: bonds (distance) C4'-P energy: -85.096 bonds (distance) P-C4' energy: -96.776 flat angles C4'-P-C4' energy: -106.509 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -138.537 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -2115.817876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.817876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.043816 (E_RNA) where: Base-Base interactions energy: -1518.047 where: short stacking energy: -627.554 Base-Backbone interact. energy: -0.267 local terms energy: -601.730186 where: bonds (distance) C4'-P energy: -101.933 bonds (distance) P-C4' energy: -95.108 flat angles C4'-P-C4' energy: -128.823 flat angles P-C4'-P energy: -80.666 tors. eta vs tors. theta energy: -195.200 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -2076.893705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.893705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.654545 (E_RNA) where: Base-Base interactions energy: -1459.129 where: short stacking energy: -599.588 Base-Backbone interact. energy: -0.962 local terms energy: -623.563576 where: bonds (distance) C4'-P energy: -100.764 bonds (distance) P-C4' energy: -116.296 flat angles C4'-P-C4' energy: -126.794 flat angles P-C4'-P energy: -90.624 tors. eta vs tors. theta energy: -189.086 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1993.430029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.430029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.754943 (E_RNA) where: Base-Base interactions energy: -1411.478 where: short stacking energy: -581.371 Base-Backbone interact. energy: -0.369 local terms energy: -586.907521 where: bonds (distance) C4'-P energy: -97.629 bonds (distance) P-C4' energy: -98.140 flat angles C4'-P-C4' energy: -121.451 flat angles P-C4'-P energy: -85.089 tors. eta vs tors. theta energy: -184.598 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -2008.390022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.390022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.700817 (E_RNA) where: Base-Base interactions energy: -1419.742 where: short stacking energy: -597.599 Base-Backbone interact. energy: -1.398 local terms energy: -591.560584 where: bonds (distance) C4'-P energy: -86.583 bonds (distance) P-C4' energy: -113.278 flat angles C4'-P-C4' energy: -118.732 flat angles P-C4'-P energy: -85.951 tors. eta vs tors. theta energy: -187.016 Dist. restrs. and SS energy: 4.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1943.957981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.957981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.371009 (E_RNA) where: Base-Base interactions energy: -1375.357 where: short stacking energy: -571.726 Base-Backbone interact. energy: -0.725 local terms energy: -574.289262 where: bonds (distance) C4'-P energy: -103.896 bonds (distance) P-C4' energy: -76.859 flat angles C4'-P-C4' energy: -126.505 flat angles P-C4'-P energy: -81.881 tors. eta vs tors. theta energy: -185.147 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -1873.570078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.570078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1878.844198 (E_RNA) where: Base-Base interactions energy: -1321.264 where: short stacking energy: -553.971 Base-Backbone interact. energy: 0.622 local terms energy: -558.202877 where: bonds (distance) C4'-P energy: -91.360 bonds (distance) P-C4' energy: -85.310 flat angles C4'-P-C4' energy: -120.353 flat angles P-C4'-P energy: -82.813 tors. eta vs tors. theta energy: -178.367 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -1799.563144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.563144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.881200 (E_RNA) where: Base-Base interactions energy: -1276.354 where: short stacking energy: -519.362 Base-Backbone interact. energy: -0.516 local terms energy: -528.010999 where: bonds (distance) C4'-P energy: -101.838 bonds (distance) P-C4' energy: -90.936 flat angles C4'-P-C4' energy: -105.599 flat angles P-C4'-P energy: -72.421 tors. eta vs tors. theta energy: -157.217 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -1784.558498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.558498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.603473 (E_RNA) where: Base-Base interactions energy: -1288.308 where: short stacking energy: -524.353 Base-Backbone interact. energy: 0.763 local terms energy: -503.058499 where: bonds (distance) C4'-P energy: -79.489 bonds (distance) P-C4' energy: -87.530 flat angles C4'-P-C4' energy: -111.453 flat angles P-C4'-P energy: -63.132 tors. eta vs tors. theta energy: -161.455 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -1662.642275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1662.642275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1673.792081 (E_RNA) where: Base-Base interactions energy: -1181.279 where: short stacking energy: -471.963 Base-Backbone interact. energy: 3.202 local terms energy: -495.715335 where: bonds (distance) C4'-P energy: -79.020 bonds (distance) P-C4' energy: -96.449 flat angles C4'-P-C4' energy: -98.054 flat angles P-C4'-P energy: -75.207 tors. eta vs tors. theta energy: -146.985 Dist. restrs. and SS energy: 11.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -1650.943576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.943576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1661.220482 (E_RNA) where: Base-Base interactions energy: -1181.989 where: short stacking energy: -463.726 Base-Backbone interact. energy: 0.580 local terms energy: -479.811130 where: bonds (distance) C4'-P energy: -77.689 bonds (distance) P-C4' energy: -75.495 flat angles C4'-P-C4' energy: -101.609 flat angles P-C4'-P energy: -80.237 tors. eta vs tors. theta energy: -144.781 Dist. restrs. and SS energy: 10.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -2098.732610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.732610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.643895 (E_RNA) where: Base-Base interactions energy: -1492.044 where: short stacking energy: -613.093 Base-Backbone interact. energy: -0.479 local terms energy: -612.121167 where: bonds (distance) C4'-P energy: -108.278 bonds (distance) P-C4' energy: -107.138 flat angles C4'-P-C4' energy: -120.096 flat angles P-C4'-P energy: -85.866 tors. eta vs tors. theta energy: -190.744 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: 2, replica: 4 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -2082.618897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.618897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.896097 (E_RNA) where: Base-Base interactions energy: -1487.345 where: short stacking energy: -612.811 Base-Backbone interact. energy: -1.883 local terms energy: -599.668704 where: bonds (distance) C4'-P energy: -89.431 bonds (distance) P-C4' energy: -110.449 flat angles C4'-P-C4' energy: -121.205 flat angles P-C4'-P energy: -81.706 tors. eta vs tors. theta energy: -196.877 Dist. restrs. and SS energy: 6.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -2025.971760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2025.971760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.106750 (E_RNA) where: Base-Base interactions energy: -1432.882 where: short stacking energy: -576.990 Base-Backbone interact. energy: -0.327 local terms energy: -597.897371 where: bonds (distance) C4'-P energy: -106.458 bonds (distance) P-C4' energy: -101.200 flat angles C4'-P-C4' energy: -124.599 flat angles P-C4'-P energy: -73.761 tors. eta vs tors. theta energy: -191.880 Dist. restrs. and SS energy: 5.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1956.538328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.538328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1961.068273 (E_RNA) where: Base-Base interactions energy: -1392.665 where: short stacking energy: -576.012 Base-Backbone interact. energy: -1.631 local terms energy: -566.771843 where: bonds (distance) C4'-P energy: -105.252 bonds (distance) P-C4' energy: -92.747 flat angles C4'-P-C4' energy: -102.768 flat angles P-C4'-P energy: -81.615 tors. eta vs tors. theta energy: -184.390 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -1959.307912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.307912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1963.057176 (E_RNA) where: Base-Base interactions energy: -1408.490 where: short stacking energy: -555.001 Base-Backbone interact. energy: 3.590 local terms energy: -558.156716 where: bonds (distance) C4'-P energy: -83.763 bonds (distance) P-C4' energy: -105.483 flat angles C4'-P-C4' energy: -105.906 flat angles P-C4'-P energy: -74.900 tors. eta vs tors. theta energy: -188.105 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1857.529459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.529459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.009091 (E_RNA) where: Base-Base interactions energy: -1323.013 where: short stacking energy: -559.631 Base-Backbone interact. energy: -0.759 local terms energy: -539.236376 where: bonds (distance) C4'-P energy: -85.346 bonds (distance) P-C4' energy: -91.424 flat angles C4'-P-C4' energy: -111.116 flat angles P-C4'-P energy: -75.761 tors. eta vs tors. theta energy: -175.589 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -1799.085533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1799.085533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1806.874725 (E_RNA) where: Base-Base interactions energy: -1296.269 where: short stacking energy: -513.950 Base-Backbone interact. energy: 0.101 local terms energy: -510.706141 where: bonds (distance) C4'-P energy: -76.556 bonds (distance) P-C4' energy: -81.062 flat angles C4'-P-C4' energy: -113.428 flat angles P-C4'-P energy: -73.289 tors. eta vs tors. theta energy: -166.371 Dist. restrs. and SS energy: 7.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -1746.378220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.378220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.710926 (E_RNA) where: Base-Base interactions energy: -1246.588 where: short stacking energy: -492.214 Base-Backbone interact. energy: -0.714 local terms energy: -504.409394 where: bonds (distance) C4'-P energy: -71.325 bonds (distance) P-C4' energy: -91.387 flat angles C4'-P-C4' energy: -110.778 flat angles P-C4'-P energy: -71.936 tors. eta vs tors. theta energy: -158.983 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -1683.774809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.774809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1689.936378 (E_RNA) where: Base-Base interactions energy: -1219.080 where: short stacking energy: -494.512 Base-Backbone interact. energy: 0.294 local terms energy: -471.149586 where: bonds (distance) C4'-P energy: -69.744 bonds (distance) P-C4' energy: -68.516 flat angles C4'-P-C4' energy: -103.365 flat angles P-C4'-P energy: -71.968 tors. eta vs tors. theta energy: -157.557 Dist. restrs. and SS energy: 6.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -1625.444751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1625.444751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1637.501470 (E_RNA) where: Base-Base interactions energy: -1172.654 where: short stacking energy: -466.345 Base-Backbone interact. energy: -0.094 local terms energy: -464.753023 where: bonds (distance) C4'-P energy: -84.316 bonds (distance) P-C4' energy: -87.402 flat angles C4'-P-C4' energy: -89.337 flat angles P-C4'-P energy: -60.548 tors. eta vs tors. theta energy: -143.151 Dist. restrs. and SS energy: 12.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -2097.710397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.710397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.813902 (E_RNA) where: Base-Base interactions energy: -1486.887 where: short stacking energy: -609.665 Base-Backbone interact. energy: -0.175 local terms energy: -614.751765 where: bonds (distance) C4'-P energy: -107.174 bonds (distance) P-C4' energy: -108.344 flat angles C4'-P-C4' energy: -122.036 flat angles P-C4'-P energy: -88.221 tors. eta vs tors. theta energy: -188.976 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: 2, replica: 4 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -2090.130040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.130040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.441456 (E_RNA) where: Base-Base interactions energy: -1483.738 where: short stacking energy: -602.349 Base-Backbone interact. energy: -1.079 local terms energy: -610.624386 where: bonds (distance) C4'-P energy: -82.153 bonds (distance) P-C4' energy: -114.457 flat angles C4'-P-C4' energy: -127.941 flat angles P-C4'-P energy: -97.178 tors. eta vs tors. theta energy: -188.895 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -2031.684279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.684279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.900987 (E_RNA) where: Base-Base interactions energy: -1435.268 where: short stacking energy: -594.390 Base-Backbone interact. energy: -0.914 local terms energy: -599.718817 where: bonds (distance) C4'-P energy: -95.429 bonds (distance) P-C4' energy: -98.284 flat angles C4'-P-C4' energy: -129.833 flat angles P-C4'-P energy: -86.337 tors. eta vs tors. theta energy: -189.836 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1973.759552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.759552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.465567 (E_RNA) where: Base-Base interactions energy: -1399.107 where: short stacking energy: -586.969 Base-Backbone interact. energy: -0.974 local terms energy: -579.385113 where: bonds (distance) C4'-P energy: -102.801 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -118.782 flat angles P-C4'-P energy: -86.027 tors. eta vs tors. theta energy: -185.258 Dist. restrs. and SS energy: 5.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1947.697353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.697353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.791657 (E_RNA) where: Base-Base interactions energy: -1371.018 where: short stacking energy: -572.931 Base-Backbone interact. energy: 0.547 local terms energy: -583.321290 where: bonds (distance) C4'-P energy: -100.595 bonds (distance) P-C4' energy: -95.911 flat angles C4'-P-C4' energy: -123.577 flat angles P-C4'-P energy: -86.222 tors. eta vs tors. theta energy: -177.016 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -1868.416690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1868.416690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.298310 (E_RNA) where: Base-Base interactions energy: -1306.131 where: short stacking energy: -536.344 Base-Backbone interact. energy: -0.952 local terms energy: -567.214974 where: bonds (distance) C4'-P energy: -104.272 bonds (distance) P-C4' energy: -86.232 flat angles C4'-P-C4' energy: -117.202 flat angles P-C4'-P energy: -83.960 tors. eta vs tors. theta energy: -175.548 Dist. restrs. and SS energy: 5.882 (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: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1809.648890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.648890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.584730 (E_RNA) where: Base-Base interactions energy: -1291.875 where: short stacking energy: -530.180 Base-Backbone interact. energy: 0.425 local terms energy: -522.134387 where: bonds (distance) C4'-P energy: -96.554 bonds (distance) P-C4' energy: -82.528 flat angles C4'-P-C4' energy: -96.703 flat angles P-C4'-P energy: -80.383 tors. eta vs tors. theta energy: -165.967 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -1790.031146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.031146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1795.389938 (E_RNA) where: Base-Base interactions energy: -1291.594 where: short stacking energy: -513.980 Base-Backbone interact. energy: -1.750 local terms energy: -502.045017 where: bonds (distance) C4'-P energy: -80.988 bonds (distance) P-C4' energy: -75.744 flat angles C4'-P-C4' energy: -105.026 flat angles P-C4'-P energy: -75.603 tors. eta vs tors. theta energy: -164.684 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -1678.954371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.954371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1688.436287 (E_RNA) where: Base-Base interactions energy: -1209.100 where: short stacking energy: -481.188 Base-Backbone interact. energy: 1.162 local terms energy: -480.498368 where: bonds (distance) C4'-P energy: -88.005 bonds (distance) P-C4' energy: -88.835 flat angles C4'-P-C4' energy: -101.255 flat angles P-C4'-P energy: -58.035 tors. eta vs tors. theta energy: -144.368 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -1612.819885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.819885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.018438 (E_RNA) where: Base-Base interactions energy: -1197.153 where: short stacking energy: -455.932 Base-Backbone interact. energy: -1.167 local terms energy: -423.698581 where: bonds (distance) C4'-P energy: -52.414 bonds (distance) P-C4' energy: -79.645 flat angles C4'-P-C4' energy: -94.223 flat angles P-C4'-P energy: -57.335 tors. eta vs tors. theta energy: -140.081 Dist. restrs. and SS energy: 9.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -2100.010939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.010939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.957329 (E_RNA) where: Base-Base interactions energy: -1475.638 where: short stacking energy: -601.381 Base-Backbone interact. energy: -0.834 local terms energy: -630.485275 where: bonds (distance) C4'-P energy: -102.862 bonds (distance) P-C4' energy: -113.938 flat angles C4'-P-C4' energy: -132.617 flat angles P-C4'-P energy: -96.045 tors. eta vs tors. theta energy: -185.022 Dist. restrs. and SS energy: 6.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -2070.385482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.385482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.308768 (E_RNA) where: Base-Base interactions energy: -1478.479 where: short stacking energy: -604.119 Base-Backbone interact. energy: -0.014 local terms energy: -595.815838 where: bonds (distance) C4'-P energy: -90.108 bonds (distance) P-C4' energy: -100.140 flat angles C4'-P-C4' energy: -119.581 flat angles P-C4'-P energy: -97.435 tors. eta vs tors. theta energy: -188.552 Dist. restrs. and SS energy: 3.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -2001.954778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.954778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.923267 (E_RNA) where: Base-Base interactions energy: -1432.106 where: short stacking energy: -569.339 Base-Backbone interact. energy: -0.056 local terms energy: -573.760794 where: bonds (distance) C4'-P energy: -97.269 bonds (distance) P-C4' energy: -101.521 flat angles C4'-P-C4' energy: -115.191 flat angles P-C4'-P energy: -73.972 tors. eta vs tors. theta energy: -185.808 Dist. restrs. and SS energy: 3.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1968.083197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1968.083197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.811409 (E_RNA) where: Base-Base interactions energy: -1389.457 where: short stacking energy: -572.022 Base-Backbone interact. energy: -1.049 local terms energy: -581.305875 where: bonds (distance) C4'-P energy: -96.545 bonds (distance) P-C4' energy: -102.648 flat angles C4'-P-C4' energy: -117.509 flat angles P-C4'-P energy: -73.646 tors. eta vs tors. theta energy: -190.957 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1934.413807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.413807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.780718 (E_RNA) where: Base-Base interactions energy: -1358.177 where: short stacking energy: -569.018 Base-Backbone interact. energy: -0.226 local terms energy: -581.378293 where: bonds (distance) C4'-P energy: -106.738 bonds (distance) P-C4' energy: -98.687 flat angles C4'-P-C4' energy: -111.407 flat angles P-C4'-P energy: -84.021 tors. eta vs tors. theta energy: -180.525 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1852.916884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.916884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.380948 (E_RNA) where: Base-Base interactions energy: -1327.893 where: short stacking energy: -538.462 Base-Backbone interact. energy: 0.518 local terms energy: -537.005935 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -104.041 flat angles C4'-P-C4' energy: -116.791 flat angles P-C4'-P energy: -65.156 tors. eta vs tors. theta energy: -177.144 Dist. restrs. and SS energy: 11.464 (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: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1822.788904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.788904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1828.176946 (E_RNA) where: Base-Base interactions energy: -1300.560 where: short stacking energy: -526.049 Base-Backbone interact. energy: -1.335 local terms energy: -526.282374 where: bonds (distance) C4'-P energy: -87.894 bonds (distance) P-C4' energy: -85.586 flat angles C4'-P-C4' energy: -118.877 flat angles P-C4'-P energy: -71.742 tors. eta vs tors. theta energy: -162.183 Dist. restrs. and SS energy: 5.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -1781.385652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.385652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.376991 (E_RNA) where: Base-Base interactions energy: -1278.604 where: short stacking energy: -525.479 Base-Backbone interact. energy: 0.084 local terms energy: -508.856870 where: bonds (distance) C4'-P energy: -75.085 bonds (distance) P-C4' energy: -77.412 flat angles C4'-P-C4' energy: -113.632 flat angles P-C4'-P energy: -70.864 tors. eta vs tors. theta energy: -171.864 Dist. restrs. and SS energy: 5.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -1714.107608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.107608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1721.176319 (E_RNA) where: Base-Base interactions energy: -1236.129 where: short stacking energy: -492.592 Base-Backbone interact. energy: -0.024 local terms energy: -485.022780 where: bonds (distance) C4'-P energy: -86.238 bonds (distance) P-C4' energy: -88.053 flat angles C4'-P-C4' energy: -98.113 flat angles P-C4'-P energy: -56.038 tors. eta vs tors. theta energy: -156.580 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: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -1571.639071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1571.639071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1585.060796 (E_RNA) where: Base-Base interactions energy: -1135.377 where: short stacking energy: -451.336 Base-Backbone interact. energy: 1.204 local terms energy: -450.887922 where: bonds (distance) C4'-P energy: -79.631 bonds (distance) P-C4' energy: -75.702 flat angles C4'-P-C4' energy: -100.359 flat angles P-C4'-P energy: -56.363 tors. eta vs tors. theta energy: -138.833 Dist. restrs. and SS energy: 13.422 (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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -2109.255279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.255279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.700448 (E_RNA) where: Base-Base interactions energy: -1501.476 where: short stacking energy: -613.105 Base-Backbone interact. energy: -0.019 local terms energy: -617.205356 where: bonds (distance) C4'-P energy: -100.307 bonds (distance) P-C4' energy: -107.915 flat angles C4'-P-C4' energy: -129.375 flat angles P-C4'-P energy: -89.148 tors. eta vs tors. theta energy: -190.461 Dist. restrs. and SS energy: 9.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -2072.170076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.170076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.072221 (E_RNA) where: Base-Base interactions energy: -1473.234 where: short stacking energy: -602.193 Base-Backbone interact. energy: -1.281 local terms energy: -601.556620 where: bonds (distance) C4'-P energy: -109.393 bonds (distance) P-C4' energy: -96.039 flat angles C4'-P-C4' energy: -123.883 flat angles P-C4'-P energy: -90.914 tors. eta vs tors. theta energy: -181.328 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -2018.539165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2018.539165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.924644 (E_RNA) where: Base-Base interactions energy: -1440.624 where: short stacking energy: -603.198 Base-Backbone interact. energy: -1.268 local terms energy: -583.032935 where: bonds (distance) C4'-P energy: -98.175 bonds (distance) P-C4' energy: -106.758 flat angles C4'-P-C4' energy: -114.336 flat angles P-C4'-P energy: -76.154 tors. eta vs tors. theta energy: -187.611 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: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1975.833853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1975.833853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.924144 (E_RNA) where: Base-Base interactions energy: -1381.430 where: short stacking energy: -570.773 Base-Backbone interact. energy: -1.093 local terms energy: -600.401615 where: bonds (distance) C4'-P energy: -115.389 bonds (distance) P-C4' energy: -104.372 flat angles C4'-P-C4' energy: -126.761 flat angles P-C4'-P energy: -75.985 tors. eta vs tors. theta energy: -177.895 Dist. restrs. and SS energy: 7.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1935.869761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.869761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1939.960864 (E_RNA) where: Base-Base interactions energy: -1398.906 where: short stacking energy: -573.851 Base-Backbone interact. energy: -0.658 local terms energy: -540.397534 where: bonds (distance) C4'-P energy: -89.630 bonds (distance) P-C4' energy: -88.696 flat angles C4'-P-C4' energy: -117.016 flat angles P-C4'-P energy: -71.971 tors. eta vs tors. theta energy: -173.084 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: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1838.992853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.992853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.338228 (E_RNA) where: Base-Base interactions energy: -1328.173 where: short stacking energy: -538.224 Base-Backbone interact. energy: -0.827 local terms energy: -516.338280 where: bonds (distance) C4'-P energy: -87.960 bonds (distance) P-C4' energy: -92.175 flat angles C4'-P-C4' energy: -113.195 flat angles P-C4'-P energy: -55.541 tors. eta vs tors. theta energy: -167.467 Dist. restrs. and SS energy: 6.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1845.131133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1845.131133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.253769 (E_RNA) where: Base-Base interactions energy: -1358.336 where: short stacking energy: -548.479 Base-Backbone interact. energy: 6.494 local terms energy: -498.410806 where: bonds (distance) C4'-P energy: -73.072 bonds (distance) P-C4' energy: -72.899 flat angles C4'-P-C4' energy: -108.202 flat angles P-C4'-P energy: -73.298 tors. eta vs tors. theta energy: -170.939 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -1784.348046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.348046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.813992 (E_RNA) where: Base-Base interactions energy: -1278.657 where: short stacking energy: -519.031 Base-Backbone interact. energy: -2.043 local terms energy: -510.113051 where: bonds (distance) C4'-P energy: -67.987 bonds (distance) P-C4' energy: -95.102 flat angles C4'-P-C4' energy: -99.996 flat angles P-C4'-P energy: -78.113 tors. eta vs tors. theta energy: -168.915 Dist. restrs. and SS energy: 6.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -1700.303705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.303705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.680788 (E_RNA) where: Base-Base interactions energy: -1222.725 where: short stacking energy: -486.560 Base-Backbone interact. energy: -0.619 local terms energy: -485.336534 where: bonds (distance) C4'-P energy: -78.982 bonds (distance) P-C4' energy: -88.774 flat angles C4'-P-C4' energy: -107.983 flat angles P-C4'-P energy: -53.657 tors. eta vs tors. theta energy: -155.941 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -1641.770119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.770119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1647.144307 (E_RNA) where: Base-Base interactions energy: -1181.654 where: short stacking energy: -461.062 Base-Backbone interact. energy: 0.435 local terms energy: -465.925499 where: bonds (distance) C4'-P energy: -97.274 bonds (distance) P-C4' energy: -86.733 flat angles C4'-P-C4' energy: -100.513 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -139.412 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -2115.260724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.260724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.000337 (E_RNA) where: Base-Base interactions energy: -1483.843 where: short stacking energy: -601.667 Base-Backbone interact. energy: -1.658 local terms energy: -633.498950 where: bonds (distance) C4'-P energy: -107.863 bonds (distance) P-C4' energy: -108.662 flat angles C4'-P-C4' energy: -131.024 flat angles P-C4'-P energy: -91.453 tors. eta vs tors. theta energy: -194.497 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -2086.405127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2086.405127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.972482 (E_RNA) where: Base-Base interactions energy: -1480.649 where: short stacking energy: -616.678 Base-Backbone interact. energy: -0.377 local terms energy: -612.945920 where: bonds (distance) C4'-P energy: -111.089 bonds (distance) P-C4' energy: -106.421 flat angles C4'-P-C4' energy: -114.482 flat angles P-C4'-P energy: -88.800 tors. eta vs tors. theta energy: -192.155 Dist. restrs. and SS energy: 7.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -2032.961316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.961316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.677273 (E_RNA) where: Base-Base interactions energy: -1465.083 where: short stacking energy: -585.535 Base-Backbone interact. energy: 0.506 local terms energy: -573.100792 where: bonds (distance) C4'-P energy: -94.971 bonds (distance) P-C4' energy: -88.561 flat angles C4'-P-C4' energy: -121.873 flat angles P-C4'-P energy: -88.770 tors. eta vs tors. theta energy: -178.925 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: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1986.739551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.739551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.576576 (E_RNA) where: Base-Base interactions energy: -1425.773 where: short stacking energy: -592.952 Base-Backbone interact. energy: -0.114 local terms energy: -566.689975 where: bonds (distance) C4'-P energy: -81.066 bonds (distance) P-C4' energy: -103.074 flat angles C4'-P-C4' energy: -113.622 flat angles P-C4'-P energy: -82.282 tors. eta vs tors. theta energy: -186.645 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: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1911.691906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.691906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.039828 (E_RNA) where: Base-Base interactions energy: -1367.865 where: short stacking energy: -547.022 Base-Backbone interact. energy: -1.771 local terms energy: -547.403773 where: bonds (distance) C4'-P energy: -90.961 bonds (distance) P-C4' energy: -91.035 flat angles C4'-P-C4' energy: -109.066 flat angles P-C4'-P energy: -79.863 tors. eta vs tors. theta energy: -176.479 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: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -1865.673752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.673752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.655308 (E_RNA) where: Base-Base interactions energy: -1329.345 where: short stacking energy: -535.256 Base-Backbone interact. energy: -0.884 local terms energy: -541.426317 where: bonds (distance) C4'-P energy: -101.965 bonds (distance) P-C4' energy: -78.255 flat angles C4'-P-C4' energy: -116.083 flat angles P-C4'-P energy: -79.978 tors. eta vs tors. theta energy: -165.145 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -1837.873290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.873290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.735257 (E_RNA) where: Base-Base interactions energy: -1311.105 where: short stacking energy: -522.787 Base-Backbone interact. energy: -0.109 local terms energy: -530.520604 where: bonds (distance) C4'-P energy: -85.687 bonds (distance) P-C4' energy: -88.571 flat angles C4'-P-C4' energy: -111.290 flat angles P-C4'-P energy: -77.258 tors. eta vs tors. theta energy: -167.715 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -1726.745049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.745049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.595390 (E_RNA) where: Base-Base interactions energy: -1258.592 where: short stacking energy: -500.797 Base-Backbone interact. energy: -0.354 local terms energy: -474.649765 where: bonds (distance) C4'-P energy: -95.187 bonds (distance) P-C4' energy: -75.182 flat angles C4'-P-C4' energy: -87.466 flat angles P-C4'-P energy: -61.770 tors. eta vs tors. theta energy: -155.045 Dist. restrs. and SS energy: 6.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -1707.149428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.149428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.193156 (E_RNA) where: Base-Base interactions energy: -1221.299 where: short stacking energy: -480.245 Base-Backbone interact. energy: 0.760 local terms energy: -491.653248 where: bonds (distance) C4'-P energy: -76.417 bonds (distance) P-C4' energy: -92.174 flat angles C4'-P-C4' energy: -100.208 flat angles P-C4'-P energy: -70.552 tors. eta vs tors. theta energy: -152.302 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -1653.588733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.588733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1669.378862 (E_RNA) where: Base-Base interactions energy: -1231.347 where: short stacking energy: -484.058 Base-Backbone interact. energy: 0.169 local terms energy: -438.200731 where: bonds (distance) C4'-P energy: -78.546 bonds (distance) P-C4' energy: -66.591 flat angles C4'-P-C4' energy: -104.220 flat angles P-C4'-P energy: -54.097 tors. eta vs tors. theta energy: -134.746 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -2120.949486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.949486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.425152 (E_RNA) where: Base-Base interactions energy: -1498.559 where: short stacking energy: -633.363 Base-Backbone interact. energy: 0.118 local terms energy: -625.984116 where: bonds (distance) C4'-P energy: -106.988 bonds (distance) P-C4' energy: -110.970 flat angles C4'-P-C4' energy: -125.024 flat angles P-C4'-P energy: -91.126 tors. eta vs tors. theta energy: -191.876 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -2077.968752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.968752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.593202 (E_RNA) where: Base-Base interactions energy: -1479.717 where: short stacking energy: -590.430 Base-Backbone interact. energy: -0.655 local terms energy: -606.220872 where: bonds (distance) C4'-P energy: -96.990 bonds (distance) P-C4' energy: -106.612 flat angles C4'-P-C4' energy: -127.544 flat angles P-C4'-P energy: -84.726 tors. eta vs tors. theta energy: -190.349 Dist. restrs. and SS energy: 8.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -2002.519622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.519622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.821358 (E_RNA) where: Base-Base interactions energy: -1422.071 where: short stacking energy: -572.780 Base-Backbone interact. energy: -1.060 local terms energy: -584.690383 where: bonds (distance) C4'-P energy: -102.040 bonds (distance) P-C4' energy: -100.939 flat angles C4'-P-C4' energy: -114.943 flat angles P-C4'-P energy: -87.641 tors. eta vs tors. theta energy: -179.127 Dist. restrs. and SS energy: 5.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1970.752591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.752591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.741020 (E_RNA) where: Base-Base interactions energy: -1404.137 where: short stacking energy: -570.425 Base-Backbone interact. energy: -0.797 local terms energy: -570.806289 where: bonds (distance) C4'-P energy: -93.483 bonds (distance) P-C4' energy: -85.669 flat angles C4'-P-C4' energy: -126.317 flat angles P-C4'-P energy: -81.628 tors. eta vs tors. theta energy: -183.709 Dist. restrs. and SS energy: 4.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1894.097960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1894.097960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.027715 (E_RNA) where: Base-Base interactions energy: -1350.898 where: short stacking energy: -552.350 Base-Backbone interact. energy: -0.428 local terms energy: -547.701835 where: bonds (distance) C4'-P energy: -90.702 bonds (distance) P-C4' energy: -86.327 flat angles C4'-P-C4' energy: -129.549 flat angles P-C4'-P energy: -74.124 tors. eta vs tors. theta energy: -167.001 Dist. restrs. and SS energy: 4.930 (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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1841.766610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.766610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.675761 (E_RNA) where: Base-Base interactions energy: -1327.693 where: short stacking energy: -532.190 Base-Backbone interact. energy: -0.358 local terms energy: -518.624064 where: bonds (distance) C4'-P energy: -78.516 bonds (distance) P-C4' energy: -83.986 flat angles C4'-P-C4' energy: -114.428 flat angles P-C4'-P energy: -74.397 tors. eta vs tors. theta energy: -167.298 Dist. restrs. and SS energy: 4.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -1846.564692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1846.564692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1851.895549 (E_RNA) where: Base-Base interactions energy: -1320.053 where: short stacking energy: -542.666 Base-Backbone interact. energy: -0.550 local terms energy: -531.292776 where: bonds (distance) C4'-P energy: -84.326 bonds (distance) P-C4' energy: -75.496 flat angles C4'-P-C4' energy: -110.817 flat angles P-C4'-P energy: -81.776 tors. eta vs tors. theta energy: -178.878 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -1779.197338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.197338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.432671 (E_RNA) where: Base-Base interactions energy: -1268.862 where: short stacking energy: -511.445 Base-Backbone interact. energy: -0.416 local terms energy: -516.154632 where: bonds (distance) C4'-P energy: -85.533 bonds (distance) P-C4' energy: -97.396 flat angles C4'-P-C4' energy: -107.991 flat angles P-C4'-P energy: -64.718 tors. eta vs tors. theta energy: -160.517 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -1728.858747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.858747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.561542 (E_RNA) where: Base-Base interactions energy: -1257.243 where: short stacking energy: -512.690 Base-Backbone interact. energy: -0.038 local terms energy: -479.280507 where: bonds (distance) C4'-P energy: -71.448 bonds (distance) P-C4' energy: -87.687 flat angles C4'-P-C4' energy: -108.754 flat angles P-C4'-P energy: -56.525 tors. eta vs tors. theta energy: -154.868 Dist. restrs. and SS energy: 7.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -1576.897503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1576.897503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1592.373275 (E_RNA) where: Base-Base interactions energy: -1135.711 where: short stacking energy: -448.467 Base-Backbone interact. energy: 2.285 local terms energy: -458.947162 where: bonds (distance) C4'-P energy: -80.456 bonds (distance) P-C4' energy: -91.297 flat angles C4'-P-C4' energy: -95.213 flat angles P-C4'-P energy: -63.196 tors. eta vs tors. theta energy: -128.785 Dist. restrs. and SS energy: 15.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -2096.047867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2096.047867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.438459 (E_RNA) where: Base-Base interactions energy: -1501.605 where: short stacking energy: -604.094 Base-Backbone interact. energy: -1.367 local terms energy: -596.466858 where: bonds (distance) C4'-P energy: -92.941 bonds (distance) P-C4' energy: -102.088 flat angles C4'-P-C4' energy: -125.180 flat angles P-C4'-P energy: -89.891 tors. eta vs tors. theta energy: -186.365 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -2082.593751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.593751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.345028 (E_RNA) where: Base-Base interactions energy: -1485.214 where: short stacking energy: -620.592 Base-Backbone interact. energy: 0.412 local terms energy: -606.542401 where: bonds (distance) C4'-P energy: -101.696 bonds (distance) P-C4' energy: -95.415 flat angles C4'-P-C4' energy: -126.990 flat angles P-C4'-P energy: -86.854 tors. eta vs tors. theta energy: -195.589 Dist. restrs. and SS energy: 8.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1990.760829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.760829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1994.477115 (E_RNA) where: Base-Base interactions energy: -1420.090 where: short stacking energy: -575.385 Base-Backbone interact. energy: 0.486 local terms energy: -574.872348 where: bonds (distance) C4'-P energy: -99.772 bonds (distance) P-C4' energy: -94.511 flat angles C4'-P-C4' energy: -121.969 flat angles P-C4'-P energy: -86.583 tors. eta vs tors. theta energy: -172.037 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1986.907024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.907024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.054897 (E_RNA) where: Base-Base interactions energy: -1407.968 where: short stacking energy: -585.815 Base-Backbone interact. energy: -2.339 local terms energy: -581.747850 where: bonds (distance) C4'-P energy: -98.194 bonds (distance) P-C4' energy: -91.734 flat angles C4'-P-C4' energy: -118.334 flat angles P-C4'-P energy: -81.939 tors. eta vs tors. theta energy: -191.547 Dist. restrs. and SS energy: 5.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -1891.559038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.559038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.439804 (E_RNA) where: Base-Base interactions energy: -1353.419 where: short stacking energy: -527.238 Base-Backbone interact. energy: -1.759 local terms energy: -541.262593 where: bonds (distance) C4'-P energy: -97.067 bonds (distance) P-C4' energy: -93.826 flat angles C4'-P-C4' energy: -104.476 flat angles P-C4'-P energy: -75.152 tors. eta vs tors. theta energy: -170.742 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -1925.385016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.385016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.277508 (E_RNA) where: Base-Base interactions energy: -1370.817 where: short stacking energy: -574.260 Base-Backbone interact. energy: -0.207 local terms energy: -561.254306 where: bonds (distance) C4'-P energy: -90.465 bonds (distance) P-C4' energy: -99.706 flat angles C4'-P-C4' energy: -116.752 flat angles P-C4'-P energy: -78.914 tors. eta vs tors. theta energy: -175.418 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -1829.346376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.346376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1833.955474 (E_RNA) where: Base-Base interactions energy: -1315.521 where: short stacking energy: -533.222 Base-Backbone interact. energy: -1.090 local terms energy: -517.344661 where: bonds (distance) C4'-P energy: -82.721 bonds (distance) P-C4' energy: -74.926 flat angles C4'-P-C4' energy: -114.263 flat angles P-C4'-P energy: -68.174 tors. eta vs tors. theta energy: -177.260 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: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -1763.076804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.076804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.674358 (E_RNA) where: Base-Base interactions energy: -1277.760 where: short stacking energy: -525.188 Base-Backbone interact. energy: 2.626 local terms energy: -494.540881 where: bonds (distance) C4'-P energy: -78.127 bonds (distance) P-C4' energy: -89.313 flat angles C4'-P-C4' energy: -96.151 flat angles P-C4'-P energy: -63.255 tors. eta vs tors. theta energy: -167.694 Dist. restrs. and SS energy: 6.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -1704.296856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.296856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.835564 (E_RNA) where: Base-Base interactions energy: -1225.841 where: short stacking energy: -482.698 Base-Backbone interact. energy: -1.585 local terms energy: -485.410045 where: bonds (distance) C4'-P energy: -77.556 bonds (distance) P-C4' energy: -77.332 flat angles C4'-P-C4' energy: -105.764 flat angles P-C4'-P energy: -69.485 tors. eta vs tors. theta energy: -155.274 Dist. restrs. and SS energy: 8.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -1560.677163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1560.677163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1578.685275 (E_RNA) where: Base-Base interactions energy: -1119.081 where: short stacking energy: -443.221 Base-Backbone interact. energy: -1.441 local terms energy: -458.163790 where: bonds (distance) C4'-P energy: -85.203 bonds (distance) P-C4' energy: -80.518 flat angles C4'-P-C4' energy: -100.252 flat angles P-C4'-P energy: -70.050 tors. eta vs tors. theta energy: -122.141 Dist. restrs. and SS energy: 18.008 (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: 361 Temperature: 0.900000 Total energy: -2097.466064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.466064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.873386 (E_RNA) where: Base-Base interactions energy: -1476.323 where: short stacking energy: -599.754 Base-Backbone interact. energy: 0.890 local terms energy: -626.440468 where: bonds (distance) C4'-P energy: -103.898 bonds (distance) P-C4' energy: -109.205 flat angles C4'-P-C4' energy: -125.632 flat angles P-C4'-P energy: -92.801 tors. eta vs tors. theta energy: -194.904 Dist. restrs. and SS energy: 4.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -2073.285509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.285509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.450895 (E_RNA) where: Base-Base interactions energy: -1475.639 where: short stacking energy: -604.883 Base-Backbone interact. energy: 0.837 local terms energy: -604.648666 where: bonds (distance) C4'-P energy: -94.341 bonds (distance) P-C4' energy: -104.172 flat angles C4'-P-C4' energy: -132.042 flat angles P-C4'-P energy: -77.205 tors. eta vs tors. theta energy: -196.889 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: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -2009.274723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.274723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.711894 (E_RNA) where: Base-Base interactions energy: -1436.249 where: short stacking energy: -585.999 Base-Backbone interact. energy: -1.406 local terms energy: -576.056908 where: bonds (distance) C4'-P energy: -96.644 bonds (distance) P-C4' energy: -103.463 flat angles C4'-P-C4' energy: -113.962 flat angles P-C4'-P energy: -81.759 tors. eta vs tors. theta energy: -180.228 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1999.400002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.400002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2003.318358 (E_RNA) where: Base-Base interactions energy: -1432.542 where: short stacking energy: -585.578 Base-Backbone interact. energy: -0.642 local terms energy: -570.134436 where: bonds (distance) C4'-P energy: -85.767 bonds (distance) P-C4' energy: -104.845 flat angles C4'-P-C4' energy: -124.735 flat angles P-C4'-P energy: -68.536 tors. eta vs tors. theta energy: -186.251 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1885.066515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.066515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.883617 (E_RNA) where: Base-Base interactions energy: -1346.986 where: short stacking energy: -550.230 Base-Backbone interact. energy: -1.468 local terms energy: -541.429959 where: bonds (distance) C4'-P energy: -103.909 bonds (distance) P-C4' energy: -94.280 flat angles C4'-P-C4' energy: -102.145 flat angles P-C4'-P energy: -72.710 tors. eta vs tors. theta energy: -168.387 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -1873.914020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1873.914020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.204068 (E_RNA) where: Base-Base interactions energy: -1326.949 where: short stacking energy: -554.400 Base-Backbone interact. energy: -0.817 local terms energy: -552.437694 where: bonds (distance) C4'-P energy: -88.675 bonds (distance) P-C4' energy: -96.173 flat angles C4'-P-C4' energy: -113.393 flat angles P-C4'-P energy: -79.493 tors. eta vs tors. theta energy: -174.703 Dist. restrs. and SS energy: 6.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1839.386433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.386433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.119378 (E_RNA) where: Base-Base interactions energy: -1327.510 where: short stacking energy: -531.097 Base-Backbone interact. energy: -0.501 local terms energy: -517.108162 where: bonds (distance) C4'-P energy: -73.687 bonds (distance) P-C4' energy: -85.580 flat angles C4'-P-C4' energy: -111.197 flat angles P-C4'-P energy: -71.988 tors. eta vs tors. theta energy: -174.656 Dist. restrs. and SS energy: 5.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -1789.064287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.064287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.545603 (E_RNA) where: Base-Base interactions energy: -1304.020 where: short stacking energy: -515.128 Base-Backbone interact. energy: 2.164 local terms energy: -490.688835 where: bonds (distance) C4'-P energy: -76.524 bonds (distance) P-C4' energy: -76.724 flat angles C4'-P-C4' energy: -109.489 flat angles P-C4'-P energy: -70.325 tors. eta vs tors. theta energy: -157.627 Dist. restrs. and SS energy: 3.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -1658.078632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1658.078632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1665.541354 (E_RNA) where: Base-Base interactions energy: -1203.350 where: short stacking energy: -470.161 Base-Backbone interact. energy: 3.713 local terms energy: -465.904568 where: bonds (distance) C4'-P energy: -79.594 bonds (distance) P-C4' energy: -82.192 flat angles C4'-P-C4' energy: -92.642 flat angles P-C4'-P energy: -65.857 tors. eta vs tors. theta energy: -145.619 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -1587.130855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.130855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.600742 (E_RNA) where: Base-Base interactions energy: -1161.443 where: short stacking energy: -463.366 Base-Backbone interact. energy: -0.650 local terms energy: -441.506770 where: bonds (distance) C4'-P energy: -80.061 bonds (distance) P-C4' energy: -79.722 flat angles C4'-P-C4' energy: -95.956 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -137.598 Dist. restrs. and SS energy: 16.470 (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: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -2107.307095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2107.307095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.049792 (E_RNA) where: Base-Base interactions energy: -1482.683 where: short stacking energy: -605.231 Base-Backbone interact. energy: -0.944 local terms energy: -629.421978 where: bonds (distance) C4'-P energy: -110.020 bonds (distance) P-C4' energy: -108.510 flat angles C4'-P-C4' energy: -130.140 flat angles P-C4'-P energy: -91.084 tors. eta vs tors. theta energy: -189.668 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -2067.837639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.837639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.817016 (E_RNA) where: Base-Base interactions energy: -1464.377 where: short stacking energy: -596.355 Base-Backbone interact. energy: -0.660 local terms energy: -609.780208 where: bonds (distance) C4'-P energy: -108.891 bonds (distance) P-C4' energy: -94.984 flat angles C4'-P-C4' energy: -130.277 flat angles P-C4'-P energy: -86.778 tors. eta vs tors. theta energy: -188.850 Dist. restrs. and SS energy: 6.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -2006.334296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2006.334296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.921618 (E_RNA) where: Base-Base interactions energy: -1425.667 where: short stacking energy: -587.737 Base-Backbone interact. energy: -0.890 local terms energy: -584.364681 where: bonds (distance) C4'-P energy: -94.365 bonds (distance) P-C4' energy: -96.839 flat angles C4'-P-C4' energy: -124.786 flat angles P-C4'-P energy: -90.912 tors. eta vs tors. theta energy: -177.463 Dist. restrs. and SS energy: 4.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1974.518941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.518941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.705976 (E_RNA) where: Base-Base interactions energy: -1399.663 where: short stacking energy: -577.252 Base-Backbone interact. energy: -1.799 local terms energy: -577.243873 where: bonds (distance) C4'-P energy: -106.698 bonds (distance) P-C4' energy: -94.760 flat angles C4'-P-C4' energy: -115.038 flat angles P-C4'-P energy: -80.488 tors. eta vs tors. theta energy: -180.259 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: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1902.238067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1902.238067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1909.171675 (E_RNA) where: Base-Base interactions energy: -1322.974 where: short stacking energy: -549.079 Base-Backbone interact. energy: -1.302 local terms energy: -584.895095 where: bonds (distance) C4'-P energy: -88.305 bonds (distance) P-C4' energy: -108.262 flat angles C4'-P-C4' energy: -119.330 flat angles P-C4'-P energy: -82.837 tors. eta vs tors. theta energy: -186.162 Dist. restrs. and SS energy: 6.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1852.473062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.473062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.863103 (E_RNA) where: Base-Base interactions energy: -1302.584 where: short stacking energy: -524.210 Base-Backbone interact. energy: 0.609 local terms energy: -556.888699 where: bonds (distance) C4'-P energy: -99.886 bonds (distance) P-C4' energy: -90.131 flat angles C4'-P-C4' energy: -123.252 flat angles P-C4'-P energy: -76.527 tors. eta vs tors. theta energy: -167.092 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -1815.580217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.580217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.059201 (E_RNA) where: Base-Base interactions energy: -1285.678 where: short stacking energy: -522.999 Base-Backbone interact. energy: 0.665 local terms energy: -539.046213 where: bonds (distance) C4'-P energy: -88.533 bonds (distance) P-C4' energy: -88.759 flat angles C4'-P-C4' energy: -121.250 flat angles P-C4'-P energy: -73.219 tors. eta vs tors. theta energy: -167.284 Dist. restrs. and SS energy: 8.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -1739.132937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1739.132937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1749.995981 (E_RNA) where: Base-Base interactions energy: -1255.067 where: short stacking energy: -519.884 Base-Backbone interact. energy: 1.043 local terms energy: -495.972278 where: bonds (distance) C4'-P energy: -72.768 bonds (distance) P-C4' energy: -75.168 flat angles C4'-P-C4' energy: -112.704 flat angles P-C4'-P energy: -67.273 tors. eta vs tors. theta energy: -168.058 Dist. restrs. and SS energy: 10.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -1656.675321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.675321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1667.470393 (E_RNA) where: Base-Base interactions energy: -1192.507 where: short stacking energy: -482.092 Base-Backbone interact. energy: -1.597 local terms energy: -473.366088 where: bonds (distance) C4'-P energy: -82.316 bonds (distance) P-C4' energy: -80.941 flat angles C4'-P-C4' energy: -106.692 flat angles P-C4'-P energy: -57.611 tors. eta vs tors. theta energy: -145.806 Dist. restrs. and SS energy: 10.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -1701.659838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.659838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1713.734265 (E_RNA) where: Base-Base interactions energy: -1220.833 where: short stacking energy: -476.114 Base-Backbone interact. energy: -1.349 local terms energy: -491.552178 where: bonds (distance) C4'-P energy: -89.030 bonds (distance) P-C4' energy: -86.288 flat angles C4'-P-C4' energy: -102.631 flat angles P-C4'-P energy: -64.885 tors. eta vs tors. theta energy: -148.718 Dist. restrs. and SS energy: 12.074 (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: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -2109.245424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.245424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.350878 (E_RNA) where: Base-Base interactions energy: -1500.438 where: short stacking energy: -598.764 Base-Backbone interact. energy: 1.252 local terms energy: -614.164962 where: bonds (distance) C4'-P energy: -108.309 bonds (distance) P-C4' energy: -106.746 flat angles C4'-P-C4' energy: -127.959 flat angles P-C4'-P energy: -81.505 tors. eta vs tors. theta energy: -189.645 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -2070.601431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2070.601431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.750804 (E_RNA) where: Base-Base interactions energy: -1478.402 where: short stacking energy: -608.184 Base-Backbone interact. energy: -1.393 local terms energy: -595.955840 where: bonds (distance) C4'-P energy: -95.756 bonds (distance) P-C4' energy: -102.405 flat angles C4'-P-C4' energy: -122.383 flat angles P-C4'-P energy: -86.692 tors. eta vs tors. theta energy: -188.721 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: 3, replica: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -2023.955396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.955396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.497577 (E_RNA) where: Base-Base interactions energy: -1452.052 where: short stacking energy: -595.939 Base-Backbone interact. energy: 3.576 local terms energy: -582.022073 where: bonds (distance) C4'-P energy: -89.424 bonds (distance) P-C4' energy: -100.935 flat angles C4'-P-C4' energy: -121.762 flat angles P-C4'-P energy: -86.731 tors. eta vs tors. theta energy: -183.171 Dist. restrs. and SS energy: 6.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1966.266521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.266521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.602602 (E_RNA) where: Base-Base interactions energy: -1413.951 where: short stacking energy: -585.534 Base-Backbone interact. energy: -0.210 local terms energy: -556.441024 where: bonds (distance) C4'-P energy: -86.475 bonds (distance) P-C4' energy: -107.587 flat angles C4'-P-C4' energy: -109.676 flat angles P-C4'-P energy: -72.342 tors. eta vs tors. theta energy: -180.361 Dist. restrs. and SS energy: 4.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -1925.830856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1925.830856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.229982 (E_RNA) where: Base-Base interactions energy: -1351.771 where: short stacking energy: -560.247 Base-Backbone interact. energy: -2.202 local terms energy: -577.257082 where: bonds (distance) C4'-P energy: -97.321 bonds (distance) P-C4' energy: -93.152 flat angles C4'-P-C4' energy: -121.645 flat angles P-C4'-P energy: -85.105 tors. eta vs tors. theta energy: -180.034 Dist. restrs. and SS energy: 5.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1852.584035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.584035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1859.840215 (E_RNA) where: Base-Base interactions energy: -1324.101 where: short stacking energy: -541.890 Base-Backbone interact. energy: -0.004 local terms energy: -535.734805 where: bonds (distance) C4'-P energy: -75.052 bonds (distance) P-C4' energy: -93.748 flat angles C4'-P-C4' energy: -113.315 flat angles P-C4'-P energy: -79.151 tors. eta vs tors. theta energy: -174.469 Dist. restrs. and SS energy: 7.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1790.650536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.650536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.940614 (E_RNA) where: Base-Base interactions energy: -1274.671 where: short stacking energy: -502.885 Base-Backbone interact. energy: -1.583 local terms energy: -523.686650 where: bonds (distance) C4'-P energy: -103.348 bonds (distance) P-C4' energy: -85.491 flat angles C4'-P-C4' energy: -104.974 flat angles P-C4'-P energy: -77.751 tors. eta vs tors. theta energy: -152.122 Dist. restrs. and SS energy: 9.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -1770.964876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.964876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.875568 (E_RNA) where: Base-Base interactions energy: -1274.532 where: short stacking energy: -521.126 Base-Backbone interact. energy: -1.743 local terms energy: -499.600414 where: bonds (distance) C4'-P energy: -87.105 bonds (distance) P-C4' energy: -83.557 flat angles C4'-P-C4' energy: -109.486 flat angles P-C4'-P energy: -71.838 tors. eta vs tors. theta energy: -147.614 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -1655.139225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1655.139225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1668.879900 (E_RNA) where: Base-Base interactions energy: -1164.614 where: short stacking energy: -449.428 Base-Backbone interact. energy: -3.712 local terms energy: -500.554710 where: bonds (distance) C4'-P energy: -87.128 bonds (distance) P-C4' energy: -96.032 flat angles C4'-P-C4' energy: -104.635 flat angles P-C4'-P energy: -66.586 tors. eta vs tors. theta energy: -146.174 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -1691.700959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1691.700959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.609329 (E_RNA) where: Base-Base interactions energy: -1231.414 where: short stacking energy: -483.525 Base-Backbone interact. energy: -1.555 local terms energy: -464.640625 where: bonds (distance) C4'-P energy: -85.764 bonds (distance) P-C4' energy: -70.227 flat angles C4'-P-C4' energy: -99.325 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -156.570 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -2114.073042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2114.073042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.897554 (E_RNA) where: Base-Base interactions energy: -1494.589 where: short stacking energy: -609.793 Base-Backbone interact. energy: -0.303 local terms energy: -624.004870 where: bonds (distance) C4'-P energy: -108.243 bonds (distance) P-C4' energy: -103.571 flat angles C4'-P-C4' energy: -128.358 flat angles P-C4'-P energy: -89.346 tors. eta vs tors. theta energy: -194.487 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: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -2067.800424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.800424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.432617 (E_RNA) where: Base-Base interactions energy: -1462.315 where: short stacking energy: -598.527 Base-Backbone interact. energy: -0.589 local terms energy: -611.528178 where: bonds (distance) C4'-P energy: -108.691 bonds (distance) P-C4' energy: -105.137 flat angles C4'-P-C4' energy: -125.394 flat angles P-C4'-P energy: -82.419 tors. eta vs tors. theta energy: -189.888 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: 3, replica: 10 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -2023.612958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.612958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.125288 (E_RNA) where: Base-Base interactions energy: -1423.808 where: short stacking energy: -579.224 Base-Backbone interact. energy: 1.148 local terms energy: -605.464917 where: bonds (distance) C4'-P energy: -102.623 bonds (distance) P-C4' energy: -99.130 flat angles C4'-P-C4' energy: -119.532 flat angles P-C4'-P energy: -88.441 tors. eta vs tors. theta energy: -195.739 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1913.805600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.805600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.744387 (E_RNA) where: Base-Base interactions energy: -1360.349 where: short stacking energy: -567.922 Base-Backbone interact. energy: 1.296 local terms energy: -559.691416 where: bonds (distance) C4'-P energy: -78.268 bonds (distance) P-C4' energy: -94.396 flat angles C4'-P-C4' energy: -128.902 flat angles P-C4'-P energy: -77.932 tors. eta vs tors. theta energy: -180.193 Dist. restrs. and SS energy: 4.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1913.703838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.703838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.989967 (E_RNA) where: Base-Base interactions energy: -1345.178 where: short stacking energy: -536.671 Base-Backbone interact. energy: -0.508 local terms energy: -573.304360 where: bonds (distance) C4'-P energy: -93.062 bonds (distance) P-C4' energy: -107.954 flat angles C4'-P-C4' energy: -113.864 flat angles P-C4'-P energy: -83.700 tors. eta vs tors. theta energy: -174.723 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1847.053202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.053202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1852.147590 (E_RNA) where: Base-Base interactions energy: -1326.208 where: short stacking energy: -539.016 Base-Backbone interact. energy: 1.412 local terms energy: -527.352127 where: bonds (distance) C4'-P energy: -82.931 bonds (distance) P-C4' energy: -85.690 flat angles C4'-P-C4' energy: -116.897 flat angles P-C4'-P energy: -74.801 tors. eta vs tors. theta energy: -167.034 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: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -1808.096739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.096739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.926274 (E_RNA) where: Base-Base interactions energy: -1293.124 where: short stacking energy: -524.628 Base-Backbone interact. energy: -0.478 local terms energy: -519.323617 where: bonds (distance) C4'-P energy: -88.908 bonds (distance) P-C4' energy: -90.999 flat angles C4'-P-C4' energy: -99.505 flat angles P-C4'-P energy: -78.785 tors. eta vs tors. theta energy: -161.127 Dist. restrs. and SS energy: 4.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -1732.315878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.315878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.058280 (E_RNA) where: Base-Base interactions energy: -1267.036 where: short stacking energy: -518.366 Base-Backbone interact. energy: -0.059 local terms energy: -476.963138 where: bonds (distance) C4'-P energy: -80.856 bonds (distance) P-C4' energy: -83.858 flat angles C4'-P-C4' energy: -101.381 flat angles P-C4'-P energy: -57.991 tors. eta vs tors. theta energy: -152.876 Dist. restrs. and SS energy: 11.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -1745.122571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.122571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.317753 (E_RNA) where: Base-Base interactions energy: -1255.267 where: short stacking energy: -521.280 Base-Backbone interact. energy: 0.825 local terms energy: -499.875938 where: bonds (distance) C4'-P energy: -81.197 bonds (distance) P-C4' energy: -76.501 flat angles C4'-P-C4' energy: -102.437 flat angles P-C4'-P energy: -75.201 tors. eta vs tors. theta energy: -164.539 Dist. restrs. and SS energy: 9.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -1620.667991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.667991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1630.209439 (E_RNA) where: Base-Base interactions energy: -1179.165 where: short stacking energy: -468.953 Base-Backbone interact. energy: 2.122 local terms energy: -453.166489 where: bonds (distance) C4'-P energy: -71.660 bonds (distance) P-C4' energy: -72.194 flat angles C4'-P-C4' energy: -86.359 flat angles P-C4'-P energy: -74.881 tors. eta vs tors. theta energy: -148.073 Dist. restrs. and SS energy: 9.541 (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: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -2098.405806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.405806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.538460 (E_RNA) where: Base-Base interactions energy: -1493.385 where: short stacking energy: -623.171 Base-Backbone interact. energy: -1.415 local terms energy: -608.739050 where: bonds (distance) C4'-P energy: -104.208 bonds (distance) P-C4' energy: -95.698 flat angles C4'-P-C4' energy: -124.803 flat angles P-C4'-P energy: -88.427 tors. eta vs tors. theta energy: -195.604 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: 2, replica: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -2084.611118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.611118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2091.066877 (E_RNA) where: Base-Base interactions energy: -1470.751 where: short stacking energy: -591.785 Base-Backbone interact. energy: -1.788 local terms energy: -618.528237 where: bonds (distance) C4'-P energy: -109.652 bonds (distance) P-C4' energy: -105.708 flat angles C4'-P-C4' energy: -121.620 flat angles P-C4'-P energy: -90.605 tors. eta vs tors. theta energy: -190.943 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -2037.471157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.471157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.327315 (E_RNA) where: Base-Base interactions energy: -1438.662 where: short stacking energy: -610.256 Base-Backbone interact. energy: 0.045 local terms energy: -606.710733 where: bonds (distance) C4'-P energy: -91.881 bonds (distance) P-C4' energy: -107.859 flat angles C4'-P-C4' energy: -118.375 flat angles P-C4'-P energy: -93.563 tors. eta vs tors. theta energy: -195.033 Dist. restrs. and SS energy: 7.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1961.860596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.860596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1967.182608 (E_RNA) where: Base-Base interactions energy: -1395.900 where: short stacking energy: -563.564 Base-Backbone interact. energy: -0.650 local terms energy: -570.632594 where: bonds (distance) C4'-P energy: -82.422 bonds (distance) P-C4' energy: -102.932 flat angles C4'-P-C4' energy: -114.265 flat angles P-C4'-P energy: -87.935 tors. eta vs tors. theta energy: -183.079 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: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1911.955153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.955153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.221684 (E_RNA) where: Base-Base interactions energy: -1369.916 where: short stacking energy: -565.039 Base-Backbone interact. energy: -0.266 local terms energy: -548.040007 where: bonds (distance) C4'-P energy: -98.072 bonds (distance) P-C4' energy: -91.330 flat angles C4'-P-C4' energy: -103.802 flat angles P-C4'-P energy: -73.110 tors. eta vs tors. theta energy: -181.727 Dist. restrs. and SS energy: 6.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1882.307606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.307606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.871541 (E_RNA) where: Base-Base interactions energy: -1354.725 where: short stacking energy: -544.216 Base-Backbone interact. energy: -0.475 local terms energy: -533.672114 where: bonds (distance) C4'-P energy: -77.884 bonds (distance) P-C4' energy: -99.315 flat angles C4'-P-C4' energy: -105.651 flat angles P-C4'-P energy: -78.858 tors. eta vs tors. theta energy: -171.964 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -1802.584192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.584192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.248824 (E_RNA) where: Base-Base interactions energy: -1312.219 where: short stacking energy: -528.288 Base-Backbone interact. energy: 3.161 local terms energy: -502.190419 where: bonds (distance) C4'-P energy: -92.787 bonds (distance) P-C4' energy: -64.273 flat angles C4'-P-C4' energy: -114.746 flat angles P-C4'-P energy: -63.456 tors. eta vs tors. theta energy: -166.928 Dist. restrs. and SS energy: 8.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -1791.395429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.395429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.639525 (E_RNA) where: Base-Base interactions energy: -1285.267 where: short stacking energy: -514.754 Base-Backbone interact. energy: 1.669 local terms energy: -514.041376 where: bonds (distance) C4'-P energy: -95.389 bonds (distance) P-C4' energy: -86.140 flat angles C4'-P-C4' energy: -107.181 flat angles P-C4'-P energy: -61.724 tors. eta vs tors. theta energy: -163.609 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -1689.896851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1689.896851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.248351 (E_RNA) where: Base-Base interactions energy: -1210.257 where: short stacking energy: -471.882 Base-Backbone interact. energy: -0.719 local terms energy: -493.271853 where: bonds (distance) C4'-P energy: -89.304 bonds (distance) P-C4' energy: -78.849 flat angles C4'-P-C4' energy: -104.055 flat angles P-C4'-P energy: -71.944 tors. eta vs tors. theta energy: -149.120 Dist. restrs. and SS energy: 14.351 (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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -1598.974046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1598.974046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1617.428255 (E_RNA) where: Base-Base interactions energy: -1171.273 where: short stacking energy: -469.697 Base-Backbone interact. energy: 0.904 local terms energy: -447.059014 where: bonds (distance) C4'-P energy: -64.778 bonds (distance) P-C4' energy: -74.712 flat angles C4'-P-C4' energy: -105.083 flat angles P-C4'-P energy: -59.649 tors. eta vs tors. theta energy: -142.837 Dist. restrs. and SS energy: 18.454 (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: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -2113.949118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.949118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.007587 (E_RNA) where: Base-Base interactions energy: -1488.165 where: short stacking energy: -603.135 Base-Backbone interact. energy: -2.010 local terms energy: -631.832237 where: bonds (distance) C4'-P energy: -102.008 bonds (distance) P-C4' energy: -110.322 flat angles C4'-P-C4' energy: -131.925 flat angles P-C4'-P energy: -92.077 tors. eta vs tors. theta energy: -195.500 Dist. restrs. and SS energy: 8.058 (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: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -2092.126566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.126566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.323409 (E_RNA) where: Base-Base interactions energy: -1503.642 where: short stacking energy: -623.115 Base-Backbone interact. energy: -0.278 local terms energy: -592.403455 where: bonds (distance) C4'-P energy: -97.590 bonds (distance) P-C4' energy: -99.768 flat angles C4'-P-C4' energy: -119.113 flat angles P-C4'-P energy: -86.399 tors. eta vs tors. theta energy: -189.533 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -2027.693425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.693425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.651917 (E_RNA) where: Base-Base interactions energy: -1449.137 where: short stacking energy: -590.741 Base-Backbone interact. energy: -0.761 local terms energy: -582.754019 where: bonds (distance) C4'-P energy: -97.404 bonds (distance) P-C4' energy: -99.931 flat angles C4'-P-C4' energy: -115.924 flat angles P-C4'-P energy: -79.682 tors. eta vs tors. theta energy: -189.812 Dist. restrs. and SS energy: 4.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -2000.021219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.021219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.424061 (E_RNA) where: Base-Base interactions energy: -1414.887 where: short stacking energy: -601.266 Base-Backbone interact. energy: -0.054 local terms energy: -591.482429 where: bonds (distance) C4'-P energy: -94.491 bonds (distance) P-C4' energy: -99.537 flat angles C4'-P-C4' energy: -121.191 flat angles P-C4'-P energy: -82.395 tors. eta vs tors. theta energy: -193.868 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1909.049296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1909.049296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1913.816918 (E_RNA) where: Base-Base interactions energy: -1358.136 where: short stacking energy: -571.078 Base-Backbone interact. energy: -1.595 local terms energy: -554.085609 where: bonds (distance) C4'-P energy: -90.256 bonds (distance) P-C4' energy: -86.616 flat angles C4'-P-C4' energy: -119.428 flat angles P-C4'-P energy: -77.021 tors. eta vs tors. theta energy: -180.765 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -1898.513998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.513998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.484418 (E_RNA) where: Base-Base interactions energy: -1359.121 where: short stacking energy: -553.364 Base-Backbone interact. energy: -0.297 local terms energy: -545.066874 where: bonds (distance) C4'-P energy: -85.332 bonds (distance) P-C4' energy: -83.697 flat angles C4'-P-C4' energy: -119.703 flat angles P-C4'-P energy: -78.855 tors. eta vs tors. theta energy: -177.480 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: 7, replica: 1 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -1807.179036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.179036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1814.798004 (E_RNA) where: Base-Base interactions energy: -1286.106 where: short stacking energy: -513.929 Base-Backbone interact. energy: -1.307 local terms energy: -527.384973 where: bonds (distance) C4'-P energy: -82.485 bonds (distance) P-C4' energy: -89.695 flat angles C4'-P-C4' energy: -117.079 flat angles P-C4'-P energy: -76.722 tors. eta vs tors. theta energy: -161.404 Dist. restrs. and SS energy: 7.619 (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: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -1766.913697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.913697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.187858 (E_RNA) where: Base-Base interactions energy: -1245.094 where: short stacking energy: -507.169 Base-Backbone interact. energy: -0.037 local terms energy: -532.056584 where: bonds (distance) C4'-P energy: -90.797 bonds (distance) P-C4' energy: -94.046 flat angles C4'-P-C4' energy: -112.897 flat angles P-C4'-P energy: -74.611 tors. eta vs tors. theta energy: -159.706 Dist. restrs. and SS energy: 10.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -1694.974529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.974529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1706.209916 (E_RNA) where: Base-Base interactions energy: -1230.252 where: short stacking energy: -483.352 Base-Backbone interact. energy: -2.283 local terms energy: -473.675341 where: bonds (distance) C4'-P energy: -70.935 bonds (distance) P-C4' energy: -72.828 flat angles C4'-P-C4' energy: -104.164 flat angles P-C4'-P energy: -65.819 tors. eta vs tors. theta energy: -159.930 Dist. restrs. and SS energy: 11.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -1580.765143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.765143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1593.400561 (E_RNA) where: Base-Base interactions energy: -1126.033 where: short stacking energy: -442.107 Base-Backbone interact. energy: -0.856 local terms energy: -466.511561 where: bonds (distance) C4'-P energy: -83.606 bonds (distance) P-C4' energy: -87.636 flat angles C4'-P-C4' energy: -94.130 flat angles P-C4'-P energy: -71.512 tors. eta vs tors. theta energy: -129.627 Dist. restrs. and SS energy: 12.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -2112.100392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.100392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.275316 (E_RNA) where: Base-Base interactions energy: -1523.602 where: short stacking energy: -608.925 Base-Backbone interact. energy: 1.153 local terms energy: -597.825607 where: bonds (distance) C4'-P energy: -102.708 bonds (distance) P-C4' energy: -96.320 flat angles C4'-P-C4' energy: -125.635 flat angles P-C4'-P energy: -81.377 tors. eta vs tors. theta energy: -191.785 Dist. restrs. and SS energy: 8.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -2091.311968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2091.311968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.451808 (E_RNA) where: Base-Base interactions energy: -1490.691 where: short stacking energy: -593.804 Base-Backbone interact. energy: -1.627 local terms energy: -603.133964 where: bonds (distance) C4'-P energy: -102.287 bonds (distance) P-C4' energy: -100.562 flat angles C4'-P-C4' energy: -123.749 flat angles P-C4'-P energy: -91.993 tors. eta vs tors. theta energy: -184.543 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -2017.593242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.593242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2022.010555 (E_RNA) where: Base-Base interactions energy: -1423.618 where: short stacking energy: -593.126 Base-Backbone interact. energy: -1.104 local terms energy: -597.289235 where: bonds (distance) C4'-P energy: -107.051 bonds (distance) P-C4' energy: -102.287 flat angles C4'-P-C4' energy: -126.362 flat angles P-C4'-P energy: -78.994 tors. eta vs tors. theta energy: -182.595 Dist. restrs. and SS energy: 4.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1999.482271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.482271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.262785 (E_RNA) where: Base-Base interactions energy: -1426.780 where: short stacking energy: -590.019 Base-Backbone interact. energy: -1.264 local terms energy: -576.219025 where: bonds (distance) C4'-P energy: -92.152 bonds (distance) P-C4' energy: -92.948 flat angles C4'-P-C4' energy: -124.988 flat angles P-C4'-P energy: -79.468 tors. eta vs tors. theta energy: -186.663 Dist. restrs. and SS energy: 4.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1900.426907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.426907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1906.218216 (E_RNA) where: Base-Base interactions energy: -1346.585 where: short stacking energy: -555.428 Base-Backbone interact. energy: -0.091 local terms energy: -559.542532 where: bonds (distance) C4'-P energy: -94.644 bonds (distance) P-C4' energy: -96.958 flat angles C4'-P-C4' energy: -109.161 flat angles P-C4'-P energy: -78.652 tors. eta vs tors. theta energy: -180.128 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -1918.860297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.860297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.778752 (E_RNA) where: Base-Base interactions energy: -1363.997 where: short stacking energy: -550.779 Base-Backbone interact. energy: -0.606 local terms energy: -560.175619 where: bonds (distance) C4'-P energy: -86.021 bonds (distance) P-C4' energy: -96.425 flat angles C4'-P-C4' energy: -119.242 flat angles P-C4'-P energy: -80.513 tors. eta vs tors. theta energy: -177.975 Dist. restrs. and SS energy: 5.918 (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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -1809.463352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.463352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.330961 (E_RNA) where: Base-Base interactions energy: -1303.443 where: short stacking energy: -506.660 Base-Backbone interact. energy: 0.539 local terms energy: -517.427097 where: bonds (distance) C4'-P energy: -83.757 bonds (distance) P-C4' energy: -94.175 flat angles C4'-P-C4' energy: -108.833 flat angles P-C4'-P energy: -66.299 tors. eta vs tors. theta energy: -164.363 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -1778.416612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.416612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1788.554384 (E_RNA) where: Base-Base interactions energy: -1271.754 where: short stacking energy: -514.962 Base-Backbone interact. energy: -0.659 local terms energy: -516.141494 where: bonds (distance) C4'-P energy: -83.288 bonds (distance) P-C4' energy: -93.059 flat angles C4'-P-C4' energy: -107.002 flat angles P-C4'-P energy: -71.754 tors. eta vs tors. theta energy: -161.039 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -1694.941880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.941880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.277904 (E_RNA) where: Base-Base interactions energy: -1222.618 where: short stacking energy: -486.890 Base-Backbone interact. energy: -0.545 local terms energy: -480.114610 where: bonds (distance) C4'-P energy: -77.782 bonds (distance) P-C4' energy: -89.982 flat angles C4'-P-C4' energy: -97.473 flat angles P-C4'-P energy: -69.690 tors. eta vs tors. theta energy: -145.188 Dist. restrs. and SS energy: 8.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -1617.090791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1617.090791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1626.613924 (E_RNA) where: Base-Base interactions energy: -1169.329 where: short stacking energy: -457.735 Base-Backbone interact. energy: 2.158 local terms energy: -459.443019 where: bonds (distance) C4'-P energy: -69.768 bonds (distance) P-C4' energy: -80.115 flat angles C4'-P-C4' energy: -110.713 flat angles P-C4'-P energy: -55.072 tors. eta vs tors. theta energy: -143.774 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: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -2110.338812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.338812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.818325 (E_RNA) where: Base-Base interactions energy: -1498.480 where: short stacking energy: -623.943 Base-Backbone interact. energy: -0.272 local terms energy: -620.066293 where: bonds (distance) C4'-P energy: -108.523 bonds (distance) P-C4' energy: -100.765 flat angles C4'-P-C4' energy: -133.535 flat angles P-C4'-P energy: -86.337 tors. eta vs tors. theta energy: -190.907 Dist. restrs. and SS energy: 8.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -2084.621156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.621156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2087.983987 (E_RNA) where: Base-Base interactions energy: -1477.014 where: short stacking energy: -611.500 Base-Backbone interact. energy: -1.984 local terms energy: -608.985969 where: bonds (distance) C4'-P energy: -113.637 bonds (distance) P-C4' energy: -97.894 flat angles C4'-P-C4' energy: -117.139 flat angles P-C4'-P energy: -91.620 tors. eta vs tors. theta energy: -188.696 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -2028.496789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.496789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.947691 (E_RNA) where: Base-Base interactions energy: -1446.063 where: short stacking energy: -600.340 Base-Backbone interact. energy: -0.084 local terms energy: -586.801287 where: bonds (distance) C4'-P energy: -105.062 bonds (distance) P-C4' energy: -89.816 flat angles C4'-P-C4' energy: -118.155 flat angles P-C4'-P energy: -83.096 tors. eta vs tors. theta energy: -190.673 Dist. restrs. and SS energy: 4.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -1973.136680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.136680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.816372 (E_RNA) where: Base-Base interactions energy: -1415.411 where: short stacking energy: -586.705 Base-Backbone interact. energy: -0.259 local terms energy: -565.145930 where: bonds (distance) C4'-P energy: -84.904 bonds (distance) P-C4' energy: -94.408 flat angles C4'-P-C4' energy: -120.945 flat angles P-C4'-P energy: -83.369 tors. eta vs tors. theta energy: -181.519 Dist. restrs. and SS energy: 7.680 (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: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1917.266739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1917.266739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.109754 (E_RNA) where: Base-Base interactions energy: -1361.307 where: short stacking energy: -554.339 Base-Backbone interact. energy: 1.512 local terms energy: -564.314880 where: bonds (distance) C4'-P energy: -85.513 bonds (distance) P-C4' energy: -93.974 flat angles C4'-P-C4' energy: -122.307 flat angles P-C4'-P energy: -85.247 tors. eta vs tors. theta energy: -177.274 Dist. restrs. and SS energy: 6.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -1850.215032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.215032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.546850 (E_RNA) where: Base-Base interactions energy: -1329.292 where: short stacking energy: -547.182 Base-Backbone interact. energy: -1.263 local terms energy: -523.991629 where: bonds (distance) C4'-P energy: -86.154 bonds (distance) P-C4' energy: -87.229 flat angles C4'-P-C4' energy: -116.991 flat angles P-C4'-P energy: -64.164 tors. eta vs tors. theta energy: -169.454 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -1819.461158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.461158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.802347 (E_RNA) where: Base-Base interactions energy: -1282.512 where: short stacking energy: -515.305 Base-Backbone interact. energy: 0.310 local terms energy: -542.600178 where: bonds (distance) C4'-P energy: -101.346 bonds (distance) P-C4' energy: -93.332 flat angles C4'-P-C4' energy: -105.388 flat angles P-C4'-P energy: -78.809 tors. eta vs tors. theta energy: -163.725 Dist. restrs. and SS energy: 5.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -1743.047774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.047774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1750.419327 (E_RNA) where: Base-Base interactions energy: -1265.685 where: short stacking energy: -486.520 Base-Backbone interact. energy: 1.757 local terms energy: -486.491365 where: bonds (distance) C4'-P energy: -88.253 bonds (distance) P-C4' energy: -87.580 flat angles C4'-P-C4' energy: -98.015 flat angles P-C4'-P energy: -65.078 tors. eta vs tors. theta energy: -147.566 Dist. restrs. and SS energy: 7.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -1698.089607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1698.089607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1702.648152 (E_RNA) where: Base-Base interactions energy: -1235.842 where: short stacking energy: -483.042 Base-Backbone interact. energy: -1.297 local terms energy: -465.509118 where: bonds (distance) C4'-P energy: -70.952 bonds (distance) P-C4' energy: -85.600 flat angles C4'-P-C4' energy: -101.344 flat angles P-C4'-P energy: -58.079 tors. eta vs tors. theta energy: -149.533 Dist. restrs. and SS energy: 4.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -1641.776784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1641.776784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.704192 (E_RNA) where: Base-Base interactions energy: -1188.547 where: short stacking energy: -483.736 Base-Backbone interact. energy: -1.612 local terms energy: -467.545867 where: bonds (distance) C4'-P energy: -84.358 bonds (distance) P-C4' energy: -82.230 flat angles C4'-P-C4' energy: -98.695 flat angles P-C4'-P energy: -63.831 tors. eta vs tors. theta energy: -138.432 Dist. restrs. and SS energy: 15.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -2110.000845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.000845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.785013 (E_RNA) where: Base-Base interactions energy: -1503.009 where: short stacking energy: -602.873 Base-Backbone interact. energy: -0.857 local terms energy: -615.918766 where: bonds (distance) C4'-P energy: -104.536 bonds (distance) P-C4' energy: -109.601 flat angles C4'-P-C4' energy: -129.046 flat angles P-C4'-P energy: -81.212 tors. eta vs tors. theta energy: -191.523 Dist. restrs. and SS energy: 9.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -2064.909219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.909219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.737432 (E_RNA) where: Base-Base interactions energy: -1461.709 where: short stacking energy: -589.011 Base-Backbone interact. energy: -1.414 local terms energy: -608.614073 where: bonds (distance) C4'-P energy: -101.901 bonds (distance) P-C4' energy: -107.731 flat angles C4'-P-C4' energy: -124.280 flat angles P-C4'-P energy: -80.247 tors. eta vs tors. theta energy: -194.455 Dist. restrs. and SS energy: 6.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -2031.269739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2031.269739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.998182 (E_RNA) where: Base-Base interactions energy: -1455.469 where: short stacking energy: -589.193 Base-Backbone interact. energy: -1.230 local terms energy: -578.299281 where: bonds (distance) C4'-P energy: -97.612 bonds (distance) P-C4' energy: -94.405 flat angles C4'-P-C4' energy: -115.855 flat angles P-C4'-P energy: -79.346 tors. eta vs tors. theta energy: -191.081 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: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1963.375496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.375496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.631174 (E_RNA) where: Base-Base interactions energy: -1394.289 where: short stacking energy: -561.667 Base-Backbone interact. energy: 4.189 local terms energy: -578.530764 where: bonds (distance) C4'-P energy: -87.502 bonds (distance) P-C4' energy: -107.353 flat angles C4'-P-C4' energy: -114.619 flat angles P-C4'-P energy: -79.834 tors. eta vs tors. theta energy: -189.223 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -1947.833716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.833716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.830099 (E_RNA) where: Base-Base interactions energy: -1380.269 where: short stacking energy: -581.852 Base-Backbone interact. energy: 0.486 local terms energy: -574.047503 where: bonds (distance) C4'-P energy: -85.430 bonds (distance) P-C4' energy: -96.535 flat angles C4'-P-C4' energy: -120.776 flat angles P-C4'-P energy: -84.627 tors. eta vs tors. theta energy: -186.680 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: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1844.496380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1844.496380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1850.205526 (E_RNA) where: Base-Base interactions energy: -1313.961 where: short stacking energy: -523.650 Base-Backbone interact. energy: -0.693 local terms energy: -535.551671 where: bonds (distance) C4'-P energy: -90.483 bonds (distance) P-C4' energy: -90.659 flat angles C4'-P-C4' energy: -111.634 flat angles P-C4'-P energy: -72.140 tors. eta vs tors. theta energy: -170.635 Dist. restrs. and SS energy: 5.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -1812.903181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.903181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.697281 (E_RNA) where: Base-Base interactions energy: -1292.195 where: short stacking energy: -518.375 Base-Backbone interact. energy: -1.208 local terms energy: -527.294108 where: bonds (distance) C4'-P energy: -86.765 bonds (distance) P-C4' energy: -93.488 flat angles C4'-P-C4' energy: -111.704 flat angles P-C4'-P energy: -71.995 tors. eta vs tors. theta energy: -163.343 Dist. restrs. and SS energy: 7.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -1731.245034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.245034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.126198 (E_RNA) where: Base-Base interactions energy: -1259.491 where: short stacking energy: -487.932 Base-Backbone interact. energy: -1.151 local terms energy: -477.483834 where: bonds (distance) C4'-P energy: -74.223 bonds (distance) P-C4' energy: -84.473 flat angles C4'-P-C4' energy: -90.366 flat angles P-C4'-P energy: -73.589 tors. eta vs tors. theta energy: -154.833 Dist. restrs. and SS energy: 6.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -1674.567010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.567010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1687.457564 (E_RNA) where: Base-Base interactions energy: -1200.923 where: short stacking energy: -489.144 Base-Backbone interact. energy: -0.111 local terms energy: -486.423810 where: bonds (distance) C4'-P energy: -79.364 bonds (distance) P-C4' energy: -83.856 flat angles C4'-P-C4' energy: -107.234 flat angles P-C4'-P energy: -59.556 tors. eta vs tors. theta energy: -156.413 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -1615.452543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.452543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.693553 (E_RNA) where: Base-Base interactions energy: -1191.465 where: short stacking energy: -484.600 Base-Backbone interact. energy: -1.351 local terms energy: -440.877841 where: bonds (distance) C4'-P energy: -78.141 bonds (distance) P-C4' energy: -79.040 flat angles C4'-P-C4' energy: -93.154 flat angles P-C4'-P energy: -49.923 tors. eta vs tors. theta energy: -140.620 Dist. restrs. and SS energy: 18.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -2112.054635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.054635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.009640 (E_RNA) where: Base-Base interactions energy: -1497.779 where: short stacking energy: -593.275 Base-Backbone interact. energy: -2.059 local terms energy: -617.171843 where: bonds (distance) C4'-P energy: -101.973 bonds (distance) P-C4' energy: -104.745 flat angles C4'-P-C4' energy: -130.064 flat angles P-C4'-P energy: -87.329 tors. eta vs tors. theta energy: -193.060 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -2094.968803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.968803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.283503 (E_RNA) where: Base-Base interactions energy: -1474.540 where: short stacking energy: -608.456 Base-Backbone interact. energy: 0.658 local terms energy: -625.401541 where: bonds (distance) C4'-P energy: -105.308 bonds (distance) P-C4' energy: -110.704 flat angles C4'-P-C4' energy: -122.723 flat angles P-C4'-P energy: -92.325 tors. eta vs tors. theta energy: -194.342 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -2026.376023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.376023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.550845 (E_RNA) where: Base-Base interactions energy: -1422.369 where: short stacking energy: -582.327 Base-Backbone interact. energy: 0.249 local terms energy: -609.430411 where: bonds (distance) C4'-P energy: -100.318 bonds (distance) P-C4' energy: -109.534 flat angles C4'-P-C4' energy: -127.957 flat angles P-C4'-P energy: -88.259 tors. eta vs tors. theta energy: -183.363 Dist. restrs. and SS energy: 5.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1964.720099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.720099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.981091 (E_RNA) where: Base-Base interactions energy: -1378.039 where: short stacking energy: -554.830 Base-Backbone interact. energy: -0.587 local terms energy: -592.355259 where: bonds (distance) C4'-P energy: -108.734 bonds (distance) P-C4' energy: -109.254 flat angles C4'-P-C4' energy: -120.493 flat angles P-C4'-P energy: -81.671 tors. eta vs tors. theta energy: -172.204 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1937.314238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.314238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.991411 (E_RNA) where: Base-Base interactions energy: -1403.144 where: short stacking energy: -574.976 Base-Backbone interact. energy: -0.593 local terms energy: -539.255078 where: bonds (distance) C4'-P energy: -82.343 bonds (distance) P-C4' energy: -101.029 flat angles C4'-P-C4' energy: -118.015 flat angles P-C4'-P energy: -63.522 tors. eta vs tors. theta energy: -174.347 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1865.582332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1865.582332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.075171 (E_RNA) where: Base-Base interactions energy: -1341.461 where: short stacking energy: -543.310 Base-Backbone interact. energy: -0.278 local terms energy: -529.335608 where: bonds (distance) C4'-P energy: -83.474 bonds (distance) P-C4' energy: -81.715 flat angles C4'-P-C4' energy: -114.875 flat angles P-C4'-P energy: -76.660 tors. eta vs tors. theta energy: -172.612 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -1780.115381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.115381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.287670 (E_RNA) where: Base-Base interactions energy: -1281.480 where: short stacking energy: -526.365 Base-Backbone interact. energy: -0.896 local terms energy: -504.911569 where: bonds (distance) C4'-P energy: -75.948 bonds (distance) P-C4' energy: -82.200 flat angles C4'-P-C4' energy: -110.682 flat angles P-C4'-P energy: -70.242 tors. eta vs tors. theta energy: -165.840 Dist. restrs. and SS energy: 7.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -1773.087910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.087910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1778.068273 (E_RNA) where: Base-Base interactions energy: -1263.012 where: short stacking energy: -494.534 Base-Backbone interact. energy: 0.910 local terms energy: -515.966547 where: bonds (distance) C4'-P energy: -91.165 bonds (distance) P-C4' energy: -90.169 flat angles C4'-P-C4' energy: -99.364 flat angles P-C4'-P energy: -74.002 tors. eta vs tors. theta energy: -161.266 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -1660.764568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.764568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.601670 (E_RNA) where: Base-Base interactions energy: -1225.750 where: short stacking energy: -482.976 Base-Backbone interact. energy: 0.658 local terms energy: -451.508989 where: bonds (distance) C4'-P energy: -71.260 bonds (distance) P-C4' energy: -69.933 flat angles C4'-P-C4' energy: -96.991 flat angles P-C4'-P energy: -65.223 tors. eta vs tors. theta energy: -148.101 Dist. restrs. and SS energy: 15.837 (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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -1599.446179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1599.446179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.446920 (E_RNA) where: Base-Base interactions energy: -1156.175 where: short stacking energy: -455.189 Base-Backbone interact. energy: -1.697 local terms energy: -457.574503 where: bonds (distance) C4'-P energy: -83.754 bonds (distance) P-C4' energy: -88.065 flat angles C4'-P-C4' energy: -85.385 flat angles P-C4'-P energy: -60.787 tors. eta vs tors. theta energy: -139.583 Dist. restrs. and SS energy: 16.001 (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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -2101.024163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.024163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.645008 (E_RNA) where: Base-Base interactions energy: -1490.982 where: short stacking energy: -599.505 Base-Backbone interact. energy: -0.515 local terms energy: -616.147543 where: bonds (distance) C4'-P energy: -112.203 bonds (distance) P-C4' energy: -105.625 flat angles C4'-P-C4' energy: -129.798 flat angles P-C4'-P energy: -79.039 tors. eta vs tors. theta energy: -189.483 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: 2, replica: 5 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -2076.138967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.138967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.198942 (E_RNA) where: Base-Base interactions energy: -1475.386 where: short stacking energy: -592.415 Base-Backbone interact. energy: -1.271 local terms energy: -603.542008 where: bonds (distance) C4'-P energy: -98.933 bonds (distance) P-C4' energy: -97.673 flat angles C4'-P-C4' energy: -126.699 flat angles P-C4'-P energy: -91.740 tors. eta vs tors. theta energy: -188.498 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -2026.714596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.714596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.352864 (E_RNA) where: Base-Base interactions energy: -1451.969 where: short stacking energy: -617.930 Base-Backbone interact. energy: -0.356 local terms energy: -580.027658 where: bonds (distance) C4'-P energy: -89.486 bonds (distance) P-C4' energy: -91.554 flat angles C4'-P-C4' energy: -117.777 flat angles P-C4'-P energy: -88.214 tors. eta vs tors. theta energy: -192.996 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1965.634045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.634045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.260904 (E_RNA) where: Base-Base interactions energy: -1400.957 where: short stacking energy: -581.706 Base-Backbone interact. energy: 1.498 local terms energy: -572.801458 where: bonds (distance) C4'-P energy: -94.101 bonds (distance) P-C4' energy: -96.276 flat angles C4'-P-C4' energy: -114.324 flat angles P-C4'-P energy: -90.409 tors. eta vs tors. theta energy: -177.691 Dist. restrs. and SS energy: 6.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1942.514353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.514353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.097172 (E_RNA) where: Base-Base interactions energy: -1381.217 where: short stacking energy: -549.896 Base-Backbone interact. energy: 0.236 local terms energy: -565.115472 where: bonds (distance) C4'-P energy: -96.596 bonds (distance) P-C4' energy: -93.719 flat angles C4'-P-C4' energy: -112.061 flat angles P-C4'-P energy: -87.979 tors. eta vs tors. theta energy: -174.760 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: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1900.689609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.689609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.767244 (E_RNA) where: Base-Base interactions energy: -1361.986 where: short stacking energy: -549.873 Base-Backbone interact. energy: 1.341 local terms energy: -552.121872 where: bonds (distance) C4'-P energy: -89.644 bonds (distance) P-C4' energy: -86.469 flat angles C4'-P-C4' energy: -120.653 flat angles P-C4'-P energy: -75.385 tors. eta vs tors. theta energy: -179.971 Dist. restrs. and SS energy: 12.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -1824.791204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1824.791204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.867664 (E_RNA) where: Base-Base interactions energy: -1315.816 where: short stacking energy: -533.587 Base-Backbone interact. energy: -0.454 local terms energy: -516.596868 where: bonds (distance) C4'-P energy: -94.455 bonds (distance) P-C4' energy: -79.660 flat angles C4'-P-C4' energy: -106.997 flat angles P-C4'-P energy: -77.561 tors. eta vs tors. theta energy: -157.925 Dist. restrs. and SS energy: 8.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -1778.745376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.745376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.705146 (E_RNA) where: Base-Base interactions energy: -1257.307 where: short stacking energy: -497.130 Base-Backbone interact. energy: -0.736 local terms energy: -529.661500 where: bonds (distance) C4'-P energy: -94.091 bonds (distance) P-C4' energy: -91.970 flat angles C4'-P-C4' energy: -118.341 flat angles P-C4'-P energy: -62.121 tors. eta vs tors. theta energy: -163.139 Dist. restrs. and SS energy: 8.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -1601.571534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1601.571534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.968968 (E_RNA) where: Base-Base interactions energy: -1144.164 where: short stacking energy: -445.966 Base-Backbone interact. energy: -0.390 local terms energy: -474.415041 where: bonds (distance) C4'-P energy: -73.183 bonds (distance) P-C4' energy: -86.373 flat angles C4'-P-C4' energy: -98.601 flat angles P-C4'-P energy: -74.253 tors. eta vs tors. theta energy: -142.005 Dist. restrs. and SS energy: 17.397 (S_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: 371 Temperature: 1.350000 Total energy: -1533.126822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1533.126822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1552.935490 (E_RNA) where: Base-Base interactions energy: -1112.951 where: short stacking energy: -445.945 Base-Backbone interact. energy: -2.450 local terms energy: -437.533945 where: bonds (distance) C4'-P energy: -93.548 bonds (distance) P-C4' energy: -75.342 flat angles C4'-P-C4' energy: -92.285 flat angles P-C4'-P energy: -46.088 tors. eta vs tors. theta energy: -130.271 Dist. restrs. and SS energy: 19.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -2108.532350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2108.532350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.437353 (E_RNA) where: Base-Base interactions energy: -1498.831 where: short stacking energy: -611.757 Base-Backbone interact. energy: 0.300 local terms energy: -613.906449 where: bonds (distance) C4'-P energy: -103.862 bonds (distance) P-C4' energy: -102.325 flat angles C4'-P-C4' energy: -124.528 flat angles P-C4'-P energy: -90.984 tors. eta vs tors. theta energy: -192.207 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -2071.774650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.774650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.623856 (E_RNA) where: Base-Base interactions energy: -1474.964 where: short stacking energy: -609.737 Base-Backbone interact. energy: -0.206 local terms energy: -602.453236 where: bonds (distance) C4'-P energy: -94.094 bonds (distance) P-C4' energy: -106.209 flat angles C4'-P-C4' energy: -128.989 flat angles P-C4'-P energy: -78.239 tors. eta vs tors. theta energy: -194.922 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -2037.915352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.915352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.353239 (E_RNA) where: Base-Base interactions energy: -1433.923 where: short stacking energy: -600.675 Base-Backbone interact. energy: -0.796 local terms energy: -607.633846 where: bonds (distance) C4'-P energy: -91.687 bonds (distance) P-C4' energy: -110.770 flat angles C4'-P-C4' energy: -130.305 flat angles P-C4'-P energy: -88.023 tors. eta vs tors. theta energy: -186.850 Dist. restrs. and SS energy: 4.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1947.222402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1947.222402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.704588 (E_RNA) where: Base-Base interactions energy: -1371.823 where: short stacking energy: -568.148 Base-Backbone interact. energy: -1.258 local terms energy: -578.623484 where: bonds (distance) C4'-P energy: -91.370 bonds (distance) P-C4' energy: -111.766 flat angles C4'-P-C4' energy: -122.922 flat angles P-C4'-P energy: -73.642 tors. eta vs tors. theta energy: -178.923 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1969.645333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.645333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1979.569893 (E_RNA) where: Base-Base interactions energy: -1399.411 where: short stacking energy: -566.431 Base-Backbone interact. energy: 0.314 local terms energy: -580.472334 where: bonds (distance) C4'-P energy: -99.811 bonds (distance) P-C4' energy: -87.744 flat angles C4'-P-C4' energy: -116.488 flat angles P-C4'-P energy: -85.764 tors. eta vs tors. theta energy: -190.665 Dist. restrs. and SS energy: 9.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -1886.625438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.625438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.921050 (E_RNA) where: Base-Base interactions energy: -1350.339 where: short stacking energy: -552.008 Base-Backbone interact. energy: 1.224 local terms energy: -541.806197 where: bonds (distance) C4'-P energy: -75.478 bonds (distance) P-C4' energy: -98.425 flat angles C4'-P-C4' energy: -127.900 flat angles P-C4'-P energy: -67.742 tors. eta vs tors. theta energy: -172.262 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -1858.089746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.089746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.359053 (E_RNA) where: Base-Base interactions energy: -1354.353 where: short stacking energy: -540.577 Base-Backbone interact. energy: -0.564 local terms energy: -509.442546 where: bonds (distance) C4'-P energy: -83.313 bonds (distance) P-C4' energy: -69.403 flat angles C4'-P-C4' energy: -119.989 flat angles P-C4'-P energy: -75.131 tors. eta vs tors. theta energy: -161.607 Dist. restrs. and SS energy: 6.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -1804.285353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.285353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.373106 (E_RNA) where: Base-Base interactions energy: -1296.688 where: short stacking energy: -514.855 Base-Backbone interact. energy: -0.703 local terms energy: -513.981942 where: bonds (distance) C4'-P energy: -81.896 bonds (distance) P-C4' energy: -93.789 flat angles C4'-P-C4' energy: -102.466 flat angles P-C4'-P energy: -65.835 tors. eta vs tors. theta energy: -169.996 Dist. restrs. and SS energy: 7.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -1594.182929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.182929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1611.560251 (E_RNA) where: Base-Base interactions energy: -1130.242 where: short stacking energy: -444.225 Base-Backbone interact. energy: -1.407 local terms energy: -479.911537 where: bonds (distance) C4'-P energy: -80.846 bonds (distance) P-C4' energy: -98.618 flat angles C4'-P-C4' energy: -110.322 flat angles P-C4'-P energy: -52.359 tors. eta vs tors. theta energy: -137.766 Dist. restrs. and SS energy: 17.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -1569.763209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1569.763209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1587.519595 (E_RNA) where: Base-Base interactions energy: -1144.730 where: short stacking energy: -427.186 Base-Backbone interact. energy: -1.409 local terms energy: -441.380334 where: bonds (distance) C4'-P energy: -70.660 bonds (distance) P-C4' energy: -82.034 flat angles C4'-P-C4' energy: -96.594 flat angles P-C4'-P energy: -58.141 tors. eta vs tors. theta energy: -133.951 Dist. restrs. and SS energy: 17.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -2092.090627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.090627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.176394 (E_RNA) where: Base-Base interactions energy: -1491.890 where: short stacking energy: -603.744 Base-Backbone interact. energy: -1.238 local terms energy: -605.048633 where: bonds (distance) C4'-P energy: -90.091 bonds (distance) P-C4' energy: -112.128 flat angles C4'-P-C4' energy: -129.687 flat angles P-C4'-P energy: -87.030 tors. eta vs tors. theta energy: -186.113 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -2076.407533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.407533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2084.295336 (E_RNA) where: Base-Base interactions energy: -1472.551 where: short stacking energy: -616.870 Base-Backbone interact. energy: -0.453 local terms energy: -611.291354 where: bonds (distance) C4'-P energy: -94.696 bonds (distance) P-C4' energy: -100.472 flat angles C4'-P-C4' energy: -131.179 flat angles P-C4'-P energy: -94.328 tors. eta vs tors. theta energy: -190.617 Dist. restrs. and SS energy: 7.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -2001.965150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.965150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.839366 (E_RNA) where: Base-Base interactions energy: -1416.162 where: short stacking energy: -591.161 Base-Backbone interact. energy: 3.783 local terms energy: -593.460445 where: bonds (distance) C4'-P energy: -96.940 bonds (distance) P-C4' energy: -106.209 flat angles C4'-P-C4' energy: -122.908 flat angles P-C4'-P energy: -80.933 tors. eta vs tors. theta energy: -186.471 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1982.246499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.246499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.026936 (E_RNA) where: Base-Base interactions energy: -1412.035 where: short stacking energy: -566.590 Base-Backbone interact. energy: -1.952 local terms energy: -574.039398 where: bonds (distance) C4'-P energy: -82.163 bonds (distance) P-C4' energy: -107.734 flat angles C4'-P-C4' energy: -121.975 flat angles P-C4'-P energy: -78.875 tors. eta vs tors. theta energy: -183.292 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1913.094425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.094425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.153720 (E_RNA) where: Base-Base interactions energy: -1340.079 where: short stacking energy: -567.080 Base-Backbone interact. energy: -0.930 local terms energy: -581.144307 where: bonds (distance) C4'-P energy: -101.029 bonds (distance) P-C4' energy: -101.878 flat angles C4'-P-C4' energy: -121.521 flat angles P-C4'-P energy: -76.160 tors. eta vs tors. theta energy: -180.556 Dist. restrs. and SS energy: 9.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -1920.862632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.862632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.498615 (E_RNA) where: Base-Base interactions energy: -1378.573 where: short stacking energy: -562.764 Base-Backbone interact. energy: -1.052 local terms energy: -546.873221 where: bonds (distance) C4'-P energy: -96.104 bonds (distance) P-C4' energy: -94.993 flat angles C4'-P-C4' energy: -104.404 flat angles P-C4'-P energy: -76.534 tors. eta vs tors. theta energy: -174.838 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -1842.067245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.067245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.873038 (E_RNA) where: Base-Base interactions energy: -1321.518 where: short stacking energy: -523.848 Base-Backbone interact. energy: -1.442 local terms energy: -523.912627 where: bonds (distance) C4'-P energy: -96.378 bonds (distance) P-C4' energy: -87.876 flat angles C4'-P-C4' energy: -106.396 flat angles P-C4'-P energy: -69.616 tors. eta vs tors. theta energy: -163.647 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -1783.718482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.718482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.984503 (E_RNA) where: Base-Base interactions energy: -1286.467 where: short stacking energy: -530.215 Base-Backbone interact. energy: -0.947 local terms energy: -503.570727 where: bonds (distance) C4'-P energy: -82.727 bonds (distance) P-C4' energy: -89.117 flat angles C4'-P-C4' energy: -106.687 flat angles P-C4'-P energy: -67.975 tors. eta vs tors. theta energy: -157.065 Dist. restrs. and SS energy: 7.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -1620.754149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1620.754149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1629.038249 (E_RNA) where: Base-Base interactions energy: -1155.722 where: short stacking energy: -434.203 Base-Backbone interact. energy: -0.717 local terms energy: -472.599091 where: bonds (distance) C4'-P energy: -75.321 bonds (distance) P-C4' energy: -88.406 flat angles C4'-P-C4' energy: -98.398 flat angles P-C4'-P energy: -64.177 tors. eta vs tors. theta energy: -146.298 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -1588.245213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1588.245213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1615.383791 (E_RNA) where: Base-Base interactions energy: -1149.462 where: short stacking energy: -436.588 Base-Backbone interact. energy: 1.534 local terms energy: -467.456215 where: bonds (distance) C4'-P energy: -95.352 bonds (distance) P-C4' energy: -87.638 flat angles C4'-P-C4' energy: -97.828 flat angles P-C4'-P energy: -57.421 tors. eta vs tors. theta energy: -129.218 Dist. restrs. and SS energy: 27.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -2104.287968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.287968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.860076 (E_RNA) where: Base-Base interactions energy: -1506.995 where: short stacking energy: -612.705 Base-Backbone interact. energy: -1.980 local terms energy: -599.885552 where: bonds (distance) C4'-P energy: -103.775 bonds (distance) P-C4' energy: -100.631 flat angles C4'-P-C4' energy: -130.298 flat angles P-C4'-P energy: -73.165 tors. eta vs tors. theta energy: -192.017 Dist. restrs. and SS energy: 4.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -2066.567617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.567617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.618394 (E_RNA) where: Base-Base interactions energy: -1482.134 where: short stacking energy: -617.250 Base-Backbone interact. energy: -0.753 local terms energy: -591.731080 where: bonds (distance) C4'-P energy: -83.893 bonds (distance) P-C4' energy: -108.307 flat angles C4'-P-C4' energy: -120.980 flat angles P-C4'-P energy: -88.722 tors. eta vs tors. theta energy: -189.830 Dist. restrs. and SS energy: 8.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -2020.609841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.609841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.737906 (E_RNA) where: Base-Base interactions energy: -1425.245 where: short stacking energy: -576.886 Base-Backbone interact. energy: -2.550 local terms energy: -600.942695 where: bonds (distance) C4'-P energy: -102.222 bonds (distance) P-C4' energy: -102.745 flat angles C4'-P-C4' energy: -121.377 flat angles P-C4'-P energy: -89.097 tors. eta vs tors. theta energy: -185.501 Dist. restrs. and SS energy: 8.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1971.759923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.759923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.031120 (E_RNA) where: Base-Base interactions energy: -1408.325 where: short stacking energy: -584.889 Base-Backbone interact. energy: 0.331 local terms energy: -569.037045 where: bonds (distance) C4'-P energy: -91.926 bonds (distance) P-C4' energy: -95.235 flat angles C4'-P-C4' energy: -117.363 flat angles P-C4'-P energy: -82.140 tors. eta vs tors. theta energy: -182.374 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1883.551753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.551753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.251791 (E_RNA) where: Base-Base interactions energy: -1350.029 where: short stacking energy: -542.527 Base-Backbone interact. energy: -0.616 local terms energy: -539.606209 where: bonds (distance) C4'-P energy: -78.679 bonds (distance) P-C4' energy: -93.379 flat angles C4'-P-C4' energy: -121.483 flat angles P-C4'-P energy: -74.655 tors. eta vs tors. theta energy: -171.411 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: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -1935.499646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.499646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.187287 (E_RNA) where: Base-Base interactions energy: -1390.128 where: short stacking energy: -571.068 Base-Backbone interact. energy: -1.053 local terms energy: -550.006338 where: bonds (distance) C4'-P energy: -73.335 bonds (distance) P-C4' energy: -102.863 flat angles C4'-P-C4' energy: -114.315 flat angles P-C4'-P energy: -72.972 tors. eta vs tors. theta energy: -186.520 Dist. restrs. and SS energy: 5.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -1796.573976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.573976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.506275 (E_RNA) where: Base-Base interactions energy: -1258.519 where: short stacking energy: -514.173 Base-Backbone interact. energy: -1.639 local terms energy: -541.347707 where: bonds (distance) C4'-P energy: -92.395 bonds (distance) P-C4' energy: -101.210 flat angles C4'-P-C4' energy: -109.131 flat angles P-C4'-P energy: -72.148 tors. eta vs tors. theta energy: -166.463 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -1741.074561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1741.074561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.245969 (E_RNA) where: Base-Base interactions energy: -1228.834 where: short stacking energy: -511.395 Base-Backbone interact. energy: 1.419 local terms energy: -524.830396 where: bonds (distance) C4'-P energy: -89.062 bonds (distance) P-C4' energy: -96.372 flat angles C4'-P-C4' energy: -113.970 flat angles P-C4'-P energy: -70.027 tors. eta vs tors. theta energy: -155.399 Dist. restrs. and SS energy: 11.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -1605.169814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1605.169814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.334195 (E_RNA) where: Base-Base interactions energy: -1158.175 where: short stacking energy: -482.393 Base-Backbone interact. energy: 2.213 local terms energy: -466.371529 where: bonds (distance) C4'-P energy: -85.652 bonds (distance) P-C4' energy: -82.104 flat angles C4'-P-C4' energy: -104.298 flat angles P-C4'-P energy: -60.620 tors. eta vs tors. theta energy: -133.698 Dist. restrs. and SS energy: 17.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -1600.123360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1600.123360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1609.091436 (E_RNA) where: Base-Base interactions energy: -1154.211 where: short stacking energy: -472.822 Base-Backbone interact. energy: -0.648 local terms energy: -454.233003 where: bonds (distance) C4'-P energy: -79.146 bonds (distance) P-C4' energy: -76.284 flat angles C4'-P-C4' energy: -90.370 flat angles P-C4'-P energy: -60.248 tors. eta vs tors. theta energy: -148.185 Dist. restrs. and SS energy: 8.968 (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: 5 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -2105.992864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.992864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.006278 (E_RNA) where: Base-Base interactions energy: -1509.564 where: short stacking energy: -616.094 Base-Backbone interact. energy: -0.666 local terms energy: -599.776447 where: bonds (distance) C4'-P energy: -95.361 bonds (distance) P-C4' energy: -104.973 flat angles C4'-P-C4' energy: -130.195 flat angles P-C4'-P energy: -80.115 tors. eta vs tors. theta energy: -189.132 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -2071.050786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.050786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.769994 (E_RNA) where: Base-Base interactions energy: -1483.697 where: short stacking energy: -600.877 Base-Backbone interact. energy: 0.843 local terms energy: -593.916018 where: bonds (distance) C4'-P energy: -99.675 bonds (distance) P-C4' energy: -101.539 flat angles C4'-P-C4' energy: -121.431 flat angles P-C4'-P energy: -85.728 tors. eta vs tors. theta energy: -185.543 Dist. restrs. and SS energy: 5.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -2033.213109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.213109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.801378 (E_RNA) where: Base-Base interactions energy: -1450.957 where: short stacking energy: -585.991 Base-Backbone interact. energy: -1.142 local terms energy: -587.702439 where: bonds (distance) C4'-P energy: -97.259 bonds (distance) P-C4' energy: -104.126 flat angles C4'-P-C4' energy: -125.903 flat angles P-C4'-P energy: -80.712 tors. eta vs tors. theta energy: -179.703 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -2001.278204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.278204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.077710 (E_RNA) where: Base-Base interactions energy: -1431.575 where: short stacking energy: -574.854 Base-Backbone interact. energy: -0.474 local terms energy: -574.028122 where: bonds (distance) C4'-P energy: -91.947 bonds (distance) P-C4' energy: -96.927 flat angles C4'-P-C4' energy: -126.854 flat angles P-C4'-P energy: -77.157 tors. eta vs tors. theta energy: -181.143 Dist. restrs. and SS energy: 4.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1916.595695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1916.595695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1922.397074 (E_RNA) where: Base-Base interactions energy: -1376.230 where: short stacking energy: -561.997 Base-Backbone interact. energy: 0.140 local terms energy: -546.306999 where: bonds (distance) C4'-P energy: -78.093 bonds (distance) P-C4' energy: -99.697 flat angles C4'-P-C4' energy: -112.269 flat angles P-C4'-P energy: -80.487 tors. eta vs tors. theta energy: -175.760 Dist. restrs. and SS energy: 5.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -1913.997812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.997812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.363160 (E_RNA) where: Base-Base interactions energy: -1366.433 where: short stacking energy: -558.235 Base-Backbone interact. energy: -2.020 local terms energy: -551.909885 where: bonds (distance) C4'-P energy: -89.498 bonds (distance) P-C4' energy: -94.780 flat angles C4'-P-C4' energy: -118.214 flat angles P-C4'-P energy: -70.096 tors. eta vs tors. theta energy: -179.322 Dist. restrs. and SS energy: 6.365 (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: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -1786.501994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.501994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1793.035286 (E_RNA) where: Base-Base interactions energy: -1273.214 where: short stacking energy: -512.236 Base-Backbone interact. energy: -0.842 local terms energy: -518.978419 where: bonds (distance) C4'-P energy: -87.804 bonds (distance) P-C4' energy: -84.844 flat angles C4'-P-C4' energy: -115.602 flat angles P-C4'-P energy: -68.175 tors. eta vs tors. theta energy: -162.553 Dist. restrs. and SS energy: 6.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -1783.584815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.584815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.409720 (E_RNA) where: Base-Base interactions energy: -1271.215 where: short stacking energy: -516.089 Base-Backbone interact. energy: 0.537 local terms energy: -518.730982 where: bonds (distance) C4'-P energy: -87.205 bonds (distance) P-C4' energy: -94.862 flat angles C4'-P-C4' energy: -114.513 flat angles P-C4'-P energy: -57.378 tors. eta vs tors. theta energy: -164.773 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -1640.304883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.304883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1655.970754 (E_RNA) where: Base-Base interactions energy: -1182.065 where: short stacking energy: -468.511 Base-Backbone interact. energy: 2.012 local terms energy: -475.917480 where: bonds (distance) C4'-P energy: -87.774 bonds (distance) P-C4' energy: -71.451 flat angles C4'-P-C4' energy: -101.327 flat angles P-C4'-P energy: -66.167 tors. eta vs tors. theta energy: -149.199 Dist. restrs. and SS energy: 15.666 (S_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: 375 Temperature: 1.350000 Total energy: -1621.961663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1621.961663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1631.334593 (E_RNA) where: Base-Base interactions energy: -1175.504 where: short stacking energy: -449.566 Base-Backbone interact. energy: 0.353 local terms energy: -456.183263 where: bonds (distance) C4'-P energy: -77.575 bonds (distance) P-C4' energy: -71.559 flat angles C4'-P-C4' energy: -91.141 flat angles P-C4'-P energy: -69.626 tors. eta vs tors. theta energy: -146.283 Dist. restrs. and SS energy: 9.373 (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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -2101.597082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.597082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.755488 (E_RNA) where: Base-Base interactions energy: -1503.722 where: short stacking energy: -605.284 Base-Backbone interact. energy: -0.219 local terms energy: -604.814448 where: bonds (distance) C4'-P energy: -115.657 bonds (distance) P-C4' energy: -96.054 flat angles C4'-P-C4' energy: -124.159 flat angles P-C4'-P energy: -86.408 tors. eta vs tors. theta energy: -182.536 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -2095.271708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.271708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.860551 (E_RNA) where: Base-Base interactions energy: -1505.140 where: short stacking energy: -608.246 Base-Backbone interact. energy: 0.673 local terms energy: -595.393656 where: bonds (distance) C4'-P energy: -99.462 bonds (distance) P-C4' energy: -85.274 flat angles C4'-P-C4' energy: -128.045 flat angles P-C4'-P energy: -87.378 tors. eta vs tors. theta energy: -195.234 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -2034.675415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.675415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.056955 (E_RNA) where: Base-Base interactions energy: -1466.934 where: short stacking energy: -587.532 Base-Backbone interact. energy: -0.721 local terms energy: -573.401929 where: bonds (distance) C4'-P energy: -87.400 bonds (distance) P-C4' energy: -95.205 flat angles C4'-P-C4' energy: -121.399 flat angles P-C4'-P energy: -86.245 tors. eta vs tors. theta energy: -183.153 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1964.558740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.558740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.735285 (E_RNA) where: Base-Base interactions energy: -1391.156 where: short stacking energy: -570.654 Base-Backbone interact. energy: 1.357 local terms energy: -578.936351 where: bonds (distance) C4'-P energy: -102.816 bonds (distance) P-C4' energy: -99.508 flat angles C4'-P-C4' energy: -122.404 flat angles P-C4'-P energy: -78.976 tors. eta vs tors. theta energy: -175.233 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1934.410368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.410368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1938.667042 (E_RNA) where: Base-Base interactions energy: -1371.497 where: short stacking energy: -556.809 Base-Backbone interact. energy: -1.417 local terms energy: -565.753355 where: bonds (distance) C4'-P energy: -86.917 bonds (distance) P-C4' energy: -106.593 flat angles C4'-P-C4' energy: -114.359 flat angles P-C4'-P energy: -76.031 tors. eta vs tors. theta energy: -181.853 Dist. restrs. and SS energy: 4.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -1872.153356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.153356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1876.106311 (E_RNA) where: Base-Base interactions energy: -1330.570 where: short stacking energy: -540.439 Base-Backbone interact. energy: -1.318 local terms energy: -544.218938 where: bonds (distance) C4'-P energy: -85.898 bonds (distance) P-C4' energy: -93.950 flat angles C4'-P-C4' energy: -112.984 flat angles P-C4'-P energy: -68.001 tors. eta vs tors. theta energy: -183.386 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -1841.959459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1841.959459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.962486 (E_RNA) where: Base-Base interactions energy: -1311.040 where: short stacking energy: -534.329 Base-Backbone interact. energy: -0.285 local terms energy: -535.637474 where: bonds (distance) C4'-P energy: -96.496 bonds (distance) P-C4' energy: -78.658 flat angles C4'-P-C4' energy: -111.747 flat angles P-C4'-P energy: -76.224 tors. eta vs tors. theta energy: -172.513 Dist. restrs. and SS energy: 5.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -1754.058064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.058064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.078791 (E_RNA) where: Base-Base interactions energy: -1241.032 where: short stacking energy: -503.467 Base-Backbone interact. energy: -0.850 local terms energy: -517.196709 where: bonds (distance) C4'-P energy: -76.524 bonds (distance) P-C4' energy: -97.582 flat angles C4'-P-C4' energy: -113.711 flat angles P-C4'-P energy: -63.698 tors. eta vs tors. theta energy: -165.682 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: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -1702.961051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1702.961051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.935954 (E_RNA) where: Base-Base interactions energy: -1216.964 where: short stacking energy: -500.672 Base-Backbone interact. energy: 1.594 local terms energy: -497.566003 where: bonds (distance) C4'-P energy: -80.706 bonds (distance) P-C4' energy: -89.337 flat angles C4'-P-C4' energy: -102.150 flat angles P-C4'-P energy: -72.568 tors. eta vs tors. theta energy: -152.805 Dist. restrs. and SS energy: 9.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -1587.890092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.890092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1605.895239 (E_RNA) where: Base-Base interactions energy: -1135.667 where: short stacking energy: -452.812 Base-Backbone interact. energy: -0.457 local terms energy: -469.771225 where: bonds (distance) C4'-P energy: -72.925 bonds (distance) P-C4' energy: -80.089 flat angles C4'-P-C4' energy: -96.404 flat angles P-C4'-P energy: -75.768 tors. eta vs tors. theta energy: -144.585 Dist. restrs. and SS energy: 18.005 (S_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: -2104.642476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.642476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2111.092011 (E_RNA) where: Base-Base interactions energy: -1489.236 where: short stacking energy: -607.837 Base-Backbone interact. energy: -1.783 local terms energy: -620.072534 where: bonds (distance) C4'-P energy: -102.117 bonds (distance) P-C4' energy: -111.863 flat angles C4'-P-C4' energy: -128.900 flat angles P-C4'-P energy: -86.908 tors. eta vs tors. theta energy: -190.284 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -2055.415612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.415612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2063.810627 (E_RNA) where: Base-Base interactions energy: -1446.010 where: short stacking energy: -589.441 Base-Backbone interact. energy: -0.766 local terms energy: -617.034409 where: bonds (distance) C4'-P energy: -107.747 bonds (distance) P-C4' energy: -107.244 flat angles C4'-P-C4' energy: -124.208 flat angles P-C4'-P energy: -88.754 tors. eta vs tors. theta energy: -189.081 Dist. restrs. and SS energy: 8.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -2039.584982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.584982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.595277 (E_RNA) where: Base-Base interactions energy: -1466.627 where: short stacking energy: -580.812 Base-Backbone interact. energy: -0.662 local terms energy: -577.306918 where: bonds (distance) C4'-P energy: -96.117 bonds (distance) P-C4' energy: -82.523 flat angles C4'-P-C4' energy: -124.082 flat angles P-C4'-P energy: -89.160 tors. eta vs tors. theta energy: -185.425 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1984.503632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.503632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1992.031912 (E_RNA) where: Base-Base interactions energy: -1414.603 where: short stacking energy: -576.912 Base-Backbone interact. energy: 1.771 local terms energy: -579.200657 where: bonds (distance) C4'-P energy: -95.830 bonds (distance) P-C4' energy: -99.625 flat angles C4'-P-C4' energy: -121.179 flat angles P-C4'-P energy: -88.201 tors. eta vs tors. theta energy: -174.367 Dist. restrs. and SS energy: 7.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1912.935567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.935567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.204674 (E_RNA) where: Base-Base interactions energy: -1376.062 where: short stacking energy: -562.658 Base-Backbone interact. energy: -1.084 local terms energy: -541.059521 where: bonds (distance) C4'-P energy: -85.109 bonds (distance) P-C4' energy: -83.804 flat angles C4'-P-C4' energy: -111.545 flat angles P-C4'-P energy: -81.996 tors. eta vs tors. theta energy: -178.604 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: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1840.862180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.862180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1846.627862 (E_RNA) where: Base-Base interactions energy: -1311.602 where: short stacking energy: -525.594 Base-Backbone interact. energy: -0.502 local terms energy: -534.523019 where: bonds (distance) C4'-P energy: -95.679 bonds (distance) P-C4' energy: -86.084 flat angles C4'-P-C4' energy: -106.754 flat angles P-C4'-P energy: -79.566 tors. eta vs tors. theta energy: -166.440 Dist. restrs. and SS energy: 5.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -1852.942799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.942799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.076815 (E_RNA) where: Base-Base interactions energy: -1354.418 where: short stacking energy: -540.706 Base-Backbone interact. energy: -1.132 local terms energy: -501.526194 where: bonds (distance) C4'-P energy: -80.787 bonds (distance) P-C4' energy: -79.278 flat angles C4'-P-C4' energy: -108.347 flat angles P-C4'-P energy: -63.360 tors. eta vs tors. theta energy: -169.755 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -1720.465284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.465284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.076362 (E_RNA) where: Base-Base interactions energy: -1203.340 where: short stacking energy: -501.073 Base-Backbone interact. energy: -0.983 local terms energy: -526.753481 where: bonds (distance) C4'-P energy: -93.407 bonds (distance) P-C4' energy: -79.516 flat angles C4'-P-C4' energy: -111.756 flat angles P-C4'-P energy: -77.716 tors. eta vs tors. theta energy: -164.358 Dist. restrs. and SS energy: 10.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -1724.319972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.319972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.740221 (E_RNA) where: Base-Base interactions energy: -1228.397 where: short stacking energy: -493.501 Base-Backbone interact. energy: -1.329 local terms energy: -508.014332 where: bonds (distance) C4'-P energy: -81.460 bonds (distance) P-C4' energy: -85.146 flat angles C4'-P-C4' energy: -115.805 flat angles P-C4'-P energy: -68.741 tors. eta vs tors. theta energy: -156.863 Dist. restrs. and SS energy: 13.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -1595.307977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1595.307977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1613.297764 (E_RNA) where: Base-Base interactions energy: -1159.937 where: short stacking energy: -464.426 Base-Backbone interact. energy: 3.099 local terms energy: -456.459121 where: bonds (distance) C4'-P energy: -79.362 bonds (distance) P-C4' energy: -86.994 flat angles C4'-P-C4' energy: -94.638 flat angles P-C4'-P energy: -60.699 tors. eta vs tors. theta energy: -134.765 Dist. restrs. and SS energy: 17.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -2134.656321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2134.656321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2140.280244 (E_RNA) where: Base-Base interactions energy: -1515.486 where: short stacking energy: -603.000 Base-Backbone interact. energy: -2.656 local terms energy: -622.137632 where: bonds (distance) C4'-P energy: -96.501 bonds (distance) P-C4' energy: -110.147 flat angles C4'-P-C4' energy: -134.131 flat angles P-C4'-P energy: -93.567 tors. eta vs tors. theta energy: -187.791 Dist. restrs. and SS energy: 5.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -2084.858951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.858951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.680865 (E_RNA) where: Base-Base interactions energy: -1485.255 where: short stacking energy: -592.078 Base-Backbone interact. energy: 1.658 local terms energy: -605.084322 where: bonds (distance) C4'-P energy: -99.849 bonds (distance) P-C4' energy: -103.371 flat angles C4'-P-C4' energy: -124.113 flat angles P-C4'-P energy: -93.047 tors. eta vs tors. theta energy: -184.705 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: 3, replica: 5 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -2052.971630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.971630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.081333 (E_RNA) where: Base-Base interactions energy: -1463.761 where: short stacking energy: -578.009 Base-Backbone interact. energy: -0.579 local terms energy: -592.742024 where: bonds (distance) C4'-P energy: -95.512 bonds (distance) P-C4' energy: -98.125 flat angles C4'-P-C4' energy: -120.469 flat angles P-C4'-P energy: -96.349 tors. eta vs tors. theta energy: -182.287 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -1983.334611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1983.334611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1988.136357 (E_RNA) where: Base-Base interactions energy: -1398.385 where: short stacking energy: -575.050 Base-Backbone interact. energy: -0.324 local terms energy: -589.426541 where: bonds (distance) C4'-P energy: -96.774 bonds (distance) P-C4' energy: -108.578 flat angles C4'-P-C4' energy: -123.596 flat angles P-C4'-P energy: -82.882 tors. eta vs tors. theta energy: -177.596 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1937.609309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.609309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.581920 (E_RNA) where: Base-Base interactions energy: -1377.806 where: short stacking energy: -576.028 Base-Backbone interact. energy: -0.275 local terms energy: -565.500603 where: bonds (distance) C4'-P energy: -84.836 bonds (distance) P-C4' energy: -97.002 flat angles C4'-P-C4' energy: -114.908 flat angles P-C4'-P energy: -84.155 tors. eta vs tors. theta energy: -184.600 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1852.116298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.116298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.996135 (E_RNA) where: Base-Base interactions energy: -1319.042 where: short stacking energy: -540.731 Base-Backbone interact. energy: -0.394 local terms energy: -538.559554 where: bonds (distance) C4'-P energy: -96.238 bonds (distance) P-C4' energy: -93.196 flat angles C4'-P-C4' energy: -105.817 flat angles P-C4'-P energy: -78.374 tors. eta vs tors. theta energy: -164.935 Dist. restrs. and SS energy: 5.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -1843.613646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.613646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.123714 (E_RNA) where: Base-Base interactions energy: -1317.167 where: short stacking energy: -544.979 Base-Backbone interact. energy: -0.634 local terms energy: -531.322122 where: bonds (distance) C4'-P energy: -89.706 bonds (distance) P-C4' energy: -90.154 flat angles C4'-P-C4' energy: -102.727 flat angles P-C4'-P energy: -73.817 tors. eta vs tors. theta energy: -174.918 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -1761.600085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.600085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.539682 (E_RNA) where: Base-Base interactions energy: -1264.483 where: short stacking energy: -514.755 Base-Backbone interact. energy: 0.965 local terms energy: -504.022187 where: bonds (distance) C4'-P energy: -76.155 bonds (distance) P-C4' energy: -73.478 flat angles C4'-P-C4' energy: -115.445 flat angles P-C4'-P energy: -84.683 tors. eta vs tors. theta energy: -154.260 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -1731.584852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.584852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.288053 (E_RNA) where: Base-Base interactions energy: -1251.118 where: short stacking energy: -503.191 Base-Backbone interact. energy: -0.359 local terms energy: -490.811453 where: bonds (distance) C4'-P energy: -92.467 bonds (distance) P-C4' energy: -69.397 flat angles C4'-P-C4' energy: -108.332 flat angles P-C4'-P energy: -61.338 tors. eta vs tors. theta energy: -159.278 Dist. restrs. and SS energy: 10.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -1637.957060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1637.957060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.123785 (E_RNA) where: Base-Base interactions energy: -1193.808 where: short stacking energy: -478.901 Base-Backbone interact. energy: -1.918 local terms energy: -453.397993 where: bonds (distance) C4'-P energy: -79.473 bonds (distance) P-C4' energy: -84.149 flat angles C4'-P-C4' energy: -100.338 flat angles P-C4'-P energy: -51.334 tors. eta vs tors. theta energy: -138.105 Dist. restrs. and SS energy: 11.167 (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: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -2117.466706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.466706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.885876 (E_RNA) where: Base-Base interactions energy: -1515.260 where: short stacking energy: -590.755 Base-Backbone interact. energy: -0.572 local terms energy: -608.054331 where: bonds (distance) C4'-P energy: -104.565 bonds (distance) P-C4' energy: -100.202 flat angles C4'-P-C4' energy: -130.729 flat angles P-C4'-P energy: -80.734 tors. eta vs tors. theta energy: -191.824 Dist. restrs. and SS energy: 6.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -2069.499530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.499530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.503248 (E_RNA) where: Base-Base interactions energy: -1467.024 where: short stacking energy: -607.212 Base-Backbone interact. energy: -1.047 local terms energy: -606.432056 where: bonds (distance) C4'-P energy: -95.895 bonds (distance) P-C4' energy: -106.217 flat angles C4'-P-C4' energy: -122.280 flat angles P-C4'-P energy: -92.105 tors. eta vs tors. theta energy: -189.934 Dist. restrs. and SS energy: 5.004 (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: 5 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -2026.356866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.356866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.780586 (E_RNA) where: Base-Base interactions energy: -1451.497 where: short stacking energy: -568.154 Base-Backbone interact. energy: -0.663 local terms energy: -579.621128 where: bonds (distance) C4'-P energy: -96.537 bonds (distance) P-C4' energy: -107.147 flat angles C4'-P-C4' energy: -124.269 flat angles P-C4'-P energy: -76.422 tors. eta vs tors. theta energy: -175.246 Dist. restrs. and SS energy: 5.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1982.950358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.950358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.989887 (E_RNA) where: Base-Base interactions energy: -1412.963 where: short stacking energy: -576.840 Base-Backbone interact. energy: -1.264 local terms energy: -573.763002 where: bonds (distance) C4'-P energy: -87.748 bonds (distance) P-C4' energy: -103.127 flat angles C4'-P-C4' energy: -122.713 flat angles P-C4'-P energy: -76.675 tors. eta vs tors. theta energy: -183.501 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1963.897471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.897471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.875399 (E_RNA) where: Base-Base interactions energy: -1399.824 where: short stacking energy: -586.747 Base-Backbone interact. energy: 0.613 local terms energy: -569.664230 where: bonds (distance) C4'-P energy: -83.097 bonds (distance) P-C4' energy: -98.941 flat angles C4'-P-C4' energy: -123.283 flat angles P-C4'-P energy: -75.698 tors. eta vs tors. theta energy: -188.645 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: 3 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -1915.893758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1915.893758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1920.014743 (E_RNA) where: Base-Base interactions energy: -1393.341 where: short stacking energy: -553.797 Base-Backbone interact. energy: 1.073 local terms energy: -527.747195 where: bonds (distance) C4'-P energy: -78.812 bonds (distance) P-C4' energy: -87.921 flat angles C4'-P-C4' energy: -116.346 flat angles P-C4'-P energy: -68.604 tors. eta vs tors. theta energy: -176.065 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -1831.319400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.319400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.375341 (E_RNA) where: Base-Base interactions energy: -1319.429 where: short stacking energy: -548.436 Base-Backbone interact. energy: -0.125 local terms energy: -516.820516 where: bonds (distance) C4'-P energy: -77.941 bonds (distance) P-C4' energy: -85.143 flat angles C4'-P-C4' energy: -105.653 flat angles P-C4'-P energy: -72.185 tors. eta vs tors. theta energy: -175.898 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -1800.465703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1800.465703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1809.355726 (E_RNA) where: Base-Base interactions energy: -1273.697 where: short stacking energy: -516.103 Base-Backbone interact. energy: -2.297 local terms energy: -533.362485 where: bonds (distance) C4'-P energy: -80.155 bonds (distance) P-C4' energy: -91.695 flat angles C4'-P-C4' energy: -116.090 flat angles P-C4'-P energy: -75.882 tors. eta vs tors. theta energy: -169.540 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -1707.823803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1707.823803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.707425 (E_RNA) where: Base-Base interactions energy: -1223.365 where: short stacking energy: -489.100 Base-Backbone interact. energy: -1.583 local terms energy: -489.758707 where: bonds (distance) C4'-P energy: -81.863 bonds (distance) P-C4' energy: -81.506 flat angles C4'-P-C4' energy: -110.049 flat angles P-C4'-P energy: -59.603 tors. eta vs tors. theta energy: -156.739 Dist. restrs. and SS energy: 6.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -1615.702121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.702121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1624.596077 (E_RNA) where: Base-Base interactions energy: -1171.121 where: short stacking energy: -448.584 Base-Backbone interact. energy: -1.321 local terms energy: -452.154053 where: bonds (distance) C4'-P energy: -89.713 bonds (distance) P-C4' energy: -70.359 flat angles C4'-P-C4' energy: -102.747 flat angles P-C4'-P energy: -48.206 tors. eta vs tors. theta energy: -141.129 Dist. restrs. and SS energy: 8.894 (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: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -2111.991204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.991204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.050139 (E_RNA) where: Base-Base interactions energy: -1486.197 where: short stacking energy: -625.846 Base-Backbone interact. energy: -1.996 local terms energy: -630.857640 where: bonds (distance) C4'-P energy: -101.507 bonds (distance) P-C4' energy: -113.272 flat angles C4'-P-C4' energy: -132.399 flat angles P-C4'-P energy: -86.295 tors. eta vs tors. theta energy: -197.384 Dist. restrs. and SS energy: 7.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -2082.193745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.193745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.830369 (E_RNA) where: Base-Base interactions energy: -1457.571 where: short stacking energy: -587.924 Base-Backbone interact. energy: -0.059 local terms energy: -629.200940 where: bonds (distance) C4'-P energy: -116.639 bonds (distance) P-C4' energy: -108.685 flat angles C4'-P-C4' energy: -129.217 flat angles P-C4'-P energy: -88.583 tors. eta vs tors. theta energy: -186.078 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -2058.472047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2058.472047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.851476 (E_RNA) where: Base-Base interactions energy: -1458.896 where: short stacking energy: -599.692 Base-Backbone interact. energy: 0.289 local terms energy: -604.243842 where: bonds (distance) C4'-P energy: -107.333 bonds (distance) P-C4' energy: -102.598 flat angles C4'-P-C4' energy: -123.656 flat angles P-C4'-P energy: -86.762 tors. eta vs tors. theta energy: -183.895 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1977.811574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.811574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.855883 (E_RNA) where: Base-Base interactions energy: -1415.879 where: short stacking energy: -588.874 Base-Backbone interact. energy: 0.213 local terms energy: -568.190148 where: bonds (distance) C4'-P energy: -107.608 bonds (distance) P-C4' energy: -81.786 flat angles C4'-P-C4' energy: -120.047 flat angles P-C4'-P energy: -76.027 tors. eta vs tors. theta energy: -182.721 Dist. restrs. and SS energy: 6.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1954.120015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1954.120015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1958.501801 (E_RNA) where: Base-Base interactions energy: -1402.893 where: short stacking energy: -566.984 Base-Backbone interact. energy: 0.799 local terms energy: -556.407290 where: bonds (distance) C4'-P energy: -91.675 bonds (distance) P-C4' energy: -90.062 flat angles C4'-P-C4' energy: -115.779 flat angles P-C4'-P energy: -73.057 tors. eta vs tors. theta energy: -185.835 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: 6, replica: 3 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1926.547523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.547523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1932.482665 (E_RNA) where: Base-Base interactions energy: -1374.632 where: short stacking energy: -562.505 Base-Backbone interact. energy: -1.873 local terms energy: -555.977405 where: bonds (distance) C4'-P energy: -86.106 bonds (distance) P-C4' energy: -92.377 flat angles C4'-P-C4' energy: -117.616 flat angles P-C4'-P energy: -78.116 tors. eta vs tors. theta energy: -181.763 Dist. restrs. and SS energy: 5.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -1809.591138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.591138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.196927 (E_RNA) where: Base-Base interactions energy: -1322.699 where: short stacking energy: -536.710 Base-Backbone interact. energy: -0.316 local terms energy: -492.181902 where: bonds (distance) C4'-P energy: -74.598 bonds (distance) P-C4' energy: -80.059 flat angles C4'-P-C4' energy: -99.852 flat angles P-C4'-P energy: -72.914 tors. eta vs tors. theta energy: -164.759 Dist. restrs. and SS energy: 5.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -1756.257154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.257154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.132686 (E_RNA) where: Base-Base interactions energy: -1252.106 where: short stacking energy: -515.115 Base-Backbone interact. energy: 0.140 local terms energy: -510.166431 where: bonds (distance) C4'-P energy: -81.507 bonds (distance) P-C4' energy: -87.722 flat angles C4'-P-C4' energy: -102.478 flat angles P-C4'-P energy: -80.124 tors. eta vs tors. theta energy: -158.335 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -1694.027731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.027731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.086553 (E_RNA) where: Base-Base interactions energy: -1235.582 where: short stacking energy: -494.217 Base-Backbone interact. energy: -0.645 local terms energy: -471.858797 where: bonds (distance) C4'-P energy: -78.722 bonds (distance) P-C4' energy: -77.416 flat angles C4'-P-C4' energy: -102.725 flat angles P-C4'-P energy: -58.115 tors. eta vs tors. theta energy: -154.882 Dist. restrs. and SS energy: 14.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -1592.721949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1592.721949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1606.084777 (E_RNA) where: Base-Base interactions energy: -1153.322 where: short stacking energy: -452.583 Base-Backbone interact. energy: -1.674 local terms energy: -451.088070 where: bonds (distance) C4'-P energy: -72.889 bonds (distance) P-C4' energy: -84.060 flat angles C4'-P-C4' energy: -93.774 flat angles P-C4'-P energy: -61.171 tors. eta vs tors. theta energy: -139.194 Dist. restrs. and SS energy: 13.363 (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: 4 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -2098.676049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.676049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.263447 (E_RNA) where: Base-Base interactions energy: -1484.330 where: short stacking energy: -620.323 Base-Backbone interact. energy: -0.343 local terms energy: -619.590922 where: bonds (distance) C4'-P energy: -105.077 bonds (distance) P-C4' energy: -105.221 flat angles C4'-P-C4' energy: -124.704 flat angles P-C4'-P energy: -86.736 tors. eta vs tors. theta energy: -197.854 Dist. restrs. and SS energy: 5.587 (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: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -2052.113374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2052.113374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2057.906430 (E_RNA) where: Base-Base interactions energy: -1456.010 where: short stacking energy: -596.275 Base-Backbone interact. energy: -0.914 local terms energy: -600.982487 where: bonds (distance) C4'-P energy: -95.774 bonds (distance) P-C4' energy: -110.505 flat angles C4'-P-C4' energy: -127.034 flat angles P-C4'-P energy: -81.626 tors. eta vs tors. theta energy: -186.043 Dist. restrs. and SS energy: 5.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -2034.819582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.819582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.881905 (E_RNA) where: Base-Base interactions energy: -1473.751 where: short stacking energy: -595.148 Base-Backbone interact. energy: -0.477 local terms energy: -564.653844 where: bonds (distance) C4'-P energy: -96.324 bonds (distance) P-C4' energy: -90.617 flat angles C4'-P-C4' energy: -115.488 flat angles P-C4'-P energy: -76.291 tors. eta vs tors. theta energy: -185.934 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1972.477946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.477946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.323765 (E_RNA) where: Base-Base interactions energy: -1400.609 where: short stacking energy: -589.893 Base-Backbone interact. energy: -1.405 local terms energy: -575.309887 where: bonds (distance) C4'-P energy: -102.861 bonds (distance) P-C4' energy: -92.737 flat angles C4'-P-C4' energy: -121.927 flat angles P-C4'-P energy: -73.650 tors. eta vs tors. theta energy: -184.135 Dist. restrs. and SS energy: 4.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1964.524818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.524818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1969.107279 (E_RNA) where: Base-Base interactions energy: -1407.385 where: short stacking energy: -571.657 Base-Backbone interact. energy: -2.016 local terms energy: -559.706478 where: bonds (distance) C4'-P energy: -87.940 bonds (distance) P-C4' energy: -95.401 flat angles C4'-P-C4' energy: -120.206 flat angles P-C4'-P energy: -80.877 tors. eta vs tors. theta energy: -175.283 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -1898.015663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.015663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.060152 (E_RNA) where: Base-Base interactions energy: -1365.278 where: short stacking energy: -545.791 Base-Backbone interact. energy: 0.906 local terms energy: -538.688365 where: bonds (distance) C4'-P energy: -90.895 bonds (distance) P-C4' energy: -82.271 flat angles C4'-P-C4' energy: -107.557 flat angles P-C4'-P energy: -77.286 tors. eta vs tors. theta energy: -180.679 Dist. restrs. and SS energy: 5.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1796.747045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1796.747045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.367229 (E_RNA) where: Base-Base interactions energy: -1281.904 where: short stacking energy: -514.652 Base-Backbone interact. energy: 2.572 local terms energy: -523.035775 where: bonds (distance) C4'-P energy: -89.060 bonds (distance) P-C4' energy: -86.517 flat angles C4'-P-C4' energy: -110.198 flat angles P-C4'-P energy: -72.706 tors. eta vs tors. theta energy: -164.554 Dist. restrs. and SS energy: 5.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -1786.201208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.201208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.097157 (E_RNA) where: Base-Base interactions energy: -1272.512 where: short stacking energy: -504.876 Base-Backbone interact. energy: 1.886 local terms energy: -521.471488 where: bonds (distance) C4'-P energy: -89.466 bonds (distance) P-C4' energy: -99.597 flat angles C4'-P-C4' energy: -112.194 flat angles P-C4'-P energy: -66.361 tors. eta vs tors. theta energy: -153.853 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -1706.846565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.846565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.521660 (E_RNA) where: Base-Base interactions energy: -1231.022 where: short stacking energy: -480.808 Base-Backbone interact. energy: -2.482 local terms energy: -487.016987 where: bonds (distance) C4'-P energy: -75.971 bonds (distance) P-C4' energy: -82.361 flat angles C4'-P-C4' energy: -96.571 flat angles P-C4'-P energy: -73.352 tors. eta vs tors. theta energy: -158.761 Dist. restrs. and SS energy: 13.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -1584.838040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.838040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.511786 (E_RNA) where: Base-Base interactions energy: -1149.436 where: short stacking energy: -457.148 Base-Backbone interact. energy: -1.918 local terms energy: -443.157229 where: bonds (distance) C4'-P energy: -78.264 bonds (distance) P-C4' energy: -73.763 flat angles C4'-P-C4' energy: -102.828 flat angles P-C4'-P energy: -52.072 tors. eta vs tors. theta energy: -136.230 Dist. restrs. and SS energy: 9.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -2119.709628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.709628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2127.007622 (E_RNA) where: Base-Base interactions energy: -1506.547 where: short stacking energy: -590.945 Base-Backbone interact. energy: -1.514 local terms energy: -618.946881 where: bonds (distance) C4'-P energy: -99.938 bonds (distance) P-C4' energy: -111.291 flat angles C4'-P-C4' energy: -126.253 flat angles P-C4'-P energy: -85.944 tors. eta vs tors. theta energy: -195.521 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -2045.209339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.209339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.403641 (E_RNA) where: Base-Base interactions energy: -1454.832 where: short stacking energy: -595.227 Base-Backbone interact. energy: -1.323 local terms energy: -593.248137 where: bonds (distance) C4'-P energy: -99.080 bonds (distance) P-C4' energy: -104.927 flat angles C4'-P-C4' energy: -122.530 flat angles P-C4'-P energy: -86.496 tors. eta vs tors. theta energy: -180.215 Dist. restrs. and SS energy: 4.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -2061.928719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2061.928719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2066.249865 (E_RNA) where: Base-Base interactions energy: -1455.288 where: short stacking energy: -595.701 Base-Backbone interact. energy: -1.106 local terms energy: -609.855568 where: bonds (distance) C4'-P energy: -101.436 bonds (distance) P-C4' energy: -108.161 flat angles C4'-P-C4' energy: -122.769 flat angles P-C4'-P energy: -87.309 tors. eta vs tors. theta energy: -190.180 Dist. restrs. and SS energy: 4.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1991.651885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.651885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.214279 (E_RNA) where: Base-Base interactions energy: -1420.566 where: short stacking energy: -603.161 Base-Backbone interact. energy: -1.012 local terms energy: -574.635953 where: bonds (distance) C4'-P energy: -95.500 bonds (distance) P-C4' energy: -86.348 flat angles C4'-P-C4' energy: -120.665 flat angles P-C4'-P energy: -80.840 tors. eta vs tors. theta energy: -191.283 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -1930.471099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.471099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.851257 (E_RNA) where: Base-Base interactions energy: -1377.104 where: short stacking energy: -571.982 Base-Backbone interact. energy: 1.557 local terms energy: -561.304646 where: bonds (distance) C4'-P energy: -93.256 bonds (distance) P-C4' energy: -101.787 flat angles C4'-P-C4' energy: -109.585 flat angles P-C4'-P energy: -72.161 tors. eta vs tors. theta energy: -184.515 Dist. restrs. and SS energy: 6.380 (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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1921.145296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.145296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.463919 (E_RNA) where: Base-Base interactions energy: -1370.926 where: short stacking energy: -565.677 Base-Backbone interact. energy: 0.161 local terms energy: -555.698983 where: bonds (distance) C4'-P energy: -86.004 bonds (distance) P-C4' energy: -101.752 flat angles C4'-P-C4' energy: -114.090 flat angles P-C4'-P energy: -75.266 tors. eta vs tors. theta energy: -178.587 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: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -1815.030552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.030552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.201760 (E_RNA) where: Base-Base interactions energy: -1286.848 where: short stacking energy: -527.926 Base-Backbone interact. energy: -0.362 local terms energy: -531.991718 where: bonds (distance) C4'-P energy: -95.979 bonds (distance) P-C4' energy: -94.506 flat angles C4'-P-C4' energy: -103.244 flat angles P-C4'-P energy: -77.115 tors. eta vs tors. theta energy: -161.147 Dist. restrs. and SS energy: 4.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -1791.866961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1791.866961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.316785 (E_RNA) where: Base-Base interactions energy: -1279.843 where: short stacking energy: -507.397 Base-Backbone interact. energy: -0.561 local terms energy: -517.913492 where: bonds (distance) C4'-P energy: -81.913 bonds (distance) P-C4' energy: -80.941 flat angles C4'-P-C4' energy: -115.892 flat angles P-C4'-P energy: -73.863 tors. eta vs tors. theta energy: -165.305 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -1694.862674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.862674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1704.781962 (E_RNA) where: Base-Base interactions energy: -1224.129 where: short stacking energy: -488.617 Base-Backbone interact. energy: -0.339 local terms energy: -480.314542 where: bonds (distance) C4'-P energy: -80.766 bonds (distance) P-C4' energy: -75.357 flat angles C4'-P-C4' energy: -103.390 flat angles P-C4'-P energy: -67.561 tors. eta vs tors. theta energy: -153.241 Dist. restrs. and SS energy: 9.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -1619.261471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1619.261471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1628.927428 (E_RNA) where: Base-Base interactions energy: -1200.944 where: short stacking energy: -479.570 Base-Backbone interact. energy: 0.038 local terms energy: -428.021843 where: bonds (distance) C4'-P energy: -62.892 bonds (distance) P-C4' energy: -75.830 flat angles C4'-P-C4' energy: -85.911 flat angles P-C4'-P energy: -64.992 tors. eta vs tors. theta energy: -138.397 Dist. restrs. and SS energy: 9.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -2093.050330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.050330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2101.987510 (E_RNA) where: Base-Base interactions energy: -1491.219 where: short stacking energy: -608.024 Base-Backbone interact. energy: -2.109 local terms energy: -608.659703 where: bonds (distance) C4'-P energy: -90.970 bonds (distance) P-C4' energy: -105.809 flat angles C4'-P-C4' energy: -133.145 flat angles P-C4'-P energy: -87.805 tors. eta vs tors. theta energy: -190.931 Dist. restrs. and SS energy: 8.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -2071.658653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.658653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.487839 (E_RNA) where: Base-Base interactions energy: -1478.254 where: short stacking energy: -604.038 Base-Backbone interact. energy: 1.926 local terms energy: -600.159085 where: bonds (distance) C4'-P energy: -94.185 bonds (distance) P-C4' energy: -104.997 flat angles C4'-P-C4' energy: -124.553 flat angles P-C4'-P energy: -88.322 tors. eta vs tors. theta energy: -188.101 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: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -2008.338794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.338794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.583791 (E_RNA) where: Base-Base interactions energy: -1416.244 where: short stacking energy: -584.566 Base-Backbone interact. energy: -1.843 local terms energy: -595.496948 where: bonds (distance) C4'-P energy: -104.712 bonds (distance) P-C4' energy: -90.546 flat angles C4'-P-C4' energy: -123.591 flat angles P-C4'-P energy: -90.049 tors. eta vs tors. theta energy: -186.600 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: 4, replica: 3 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1971.519468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1971.519468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.344939 (E_RNA) where: Base-Base interactions energy: -1411.000 where: short stacking energy: -601.146 Base-Backbone interact. energy: -0.594 local terms energy: -564.750946 where: bonds (distance) C4'-P energy: -79.589 bonds (distance) P-C4' energy: -88.146 flat angles C4'-P-C4' energy: -123.257 flat angles P-C4'-P energy: -83.462 tors. eta vs tors. theta energy: -190.298 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: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -1936.824831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1936.824831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.934719 (E_RNA) where: Base-Base interactions energy: -1367.196 where: short stacking energy: -585.078 Base-Backbone interact. energy: 0.024 local terms energy: -574.762220 where: bonds (distance) C4'-P energy: -89.157 bonds (distance) P-C4' energy: -97.440 flat angles C4'-P-C4' energy: -122.881 flat angles P-C4'-P energy: -82.866 tors. eta vs tors. theta energy: -182.418 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -1912.645414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.645414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.444206 (E_RNA) where: Base-Base interactions energy: -1394.059 where: short stacking energy: -544.840 Base-Backbone interact. energy: 2.792 local terms energy: -526.177161 where: bonds (distance) C4'-P energy: -87.349 bonds (distance) P-C4' energy: -77.512 flat angles C4'-P-C4' energy: -112.068 flat angles P-C4'-P energy: -71.524 tors. eta vs tors. theta energy: -177.725 Dist. restrs. and SS energy: 4.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -1813.720123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.720123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.854312 (E_RNA) where: Base-Base interactions energy: -1288.654 where: short stacking energy: -518.405 Base-Backbone interact. energy: -0.535 local terms energy: -530.665494 where: bonds (distance) C4'-P energy: -94.221 bonds (distance) P-C4' energy: -89.821 flat angles C4'-P-C4' energy: -103.349 flat angles P-C4'-P energy: -77.524 tors. eta vs tors. theta energy: -165.750 Dist. restrs. and SS energy: 6.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -1794.960294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.960294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.893322 (E_RNA) where: Base-Base interactions energy: -1294.525 where: short stacking energy: -518.393 Base-Backbone interact. energy: 2.689 local terms energy: -509.057060 where: bonds (distance) C4'-P energy: -73.647 bonds (distance) P-C4' energy: -76.099 flat angles C4'-P-C4' energy: -112.224 flat angles P-C4'-P energy: -74.352 tors. eta vs tors. theta energy: -172.735 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -1720.603856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.603856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1727.555312 (E_RNA) where: Base-Base interactions energy: -1242.181 where: short stacking energy: -502.164 Base-Backbone interact. energy: 0.519 local terms energy: -485.893307 where: bonds (distance) C4'-P energy: -77.795 bonds (distance) P-C4' energy: -76.433 flat angles C4'-P-C4' energy: -107.938 flat angles P-C4'-P energy: -67.497 tors. eta vs tors. theta energy: -156.230 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -1557.277855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1557.277855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1581.697702 (E_RNA) where: Base-Base interactions energy: -1142.558 where: short stacking energy: -457.202 Base-Backbone interact. energy: 1.471 local terms energy: -440.610758 where: bonds (distance) C4'-P energy: -75.403 bonds (distance) P-C4' energy: -65.737 flat angles C4'-P-C4' energy: -97.233 flat angles P-C4'-P energy: -66.104 tors. eta vs tors. theta energy: -136.134 Dist. restrs. and SS energy: 24.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -2100.686507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.686507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.807225 (E_RNA) where: Base-Base interactions energy: -1495.104 where: short stacking energy: -607.321 Base-Backbone interact. energy: -0.499 local terms energy: -610.204611 where: bonds (distance) C4'-P energy: -109.329 bonds (distance) P-C4' energy: -103.042 flat angles C4'-P-C4' energy: -121.297 flat angles P-C4'-P energy: -85.419 tors. eta vs tors. theta energy: -191.117 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: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -2068.097169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2068.097169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2074.092845 (E_RNA) where: Base-Base interactions energy: -1476.865 where: short stacking energy: -597.435 Base-Backbone interact. energy: -2.650 local terms energy: -594.577636 where: bonds (distance) C4'-P energy: -102.728 bonds (distance) P-C4' energy: -99.678 flat angles C4'-P-C4' energy: -126.778 flat angles P-C4'-P energy: -74.692 tors. eta vs tors. theta energy: -190.701 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -2009.610074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2009.610074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.772858 (E_RNA) where: Base-Base interactions energy: -1428.014 where: short stacking energy: -569.130 Base-Backbone interact. energy: 1.562 local terms energy: -587.320911 where: bonds (distance) C4'-P energy: -96.521 bonds (distance) P-C4' energy: -97.843 flat angles C4'-P-C4' energy: -127.462 flat angles P-C4'-P energy: -80.088 tors. eta vs tors. theta energy: -185.407 Dist. restrs. and SS energy: 4.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1969.754728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.754728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1974.836068 (E_RNA) where: Base-Base interactions energy: -1409.743 where: short stacking energy: -570.871 Base-Backbone interact. energy: -0.730 local terms energy: -564.363833 where: bonds (distance) C4'-P energy: -92.495 bonds (distance) P-C4' energy: -97.720 flat angles C4'-P-C4' energy: -125.126 flat angles P-C4'-P energy: -76.550 tors. eta vs tors. theta energy: -172.473 Dist. restrs. and SS energy: 5.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1944.807637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1944.807637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.964145 (E_RNA) where: Base-Base interactions energy: -1389.953 where: short stacking energy: -576.346 Base-Backbone interact. energy: -0.403 local terms energy: -559.607823 where: bonds (distance) C4'-P energy: -87.875 bonds (distance) P-C4' energy: -90.580 flat angles C4'-P-C4' energy: -122.810 flat angles P-C4'-P energy: -78.051 tors. eta vs tors. theta energy: -180.293 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -1913.160231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.160231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.174242 (E_RNA) where: Base-Base interactions energy: -1339.551 where: short stacking energy: -536.310 Base-Backbone interact. energy: -0.980 local terms energy: -577.642854 where: bonds (distance) C4'-P energy: -101.372 bonds (distance) P-C4' energy: -105.855 flat angles C4'-P-C4' energy: -117.203 flat angles P-C4'-P energy: -78.985 tors. eta vs tors. theta energy: -174.228 Dist. restrs. and SS energy: 5.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -1808.944607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.944607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.635624 (E_RNA) where: Base-Base interactions energy: -1291.737 where: short stacking energy: -527.205 Base-Backbone interact. energy: -1.472 local terms energy: -522.426605 where: bonds (distance) C4'-P energy: -82.834 bonds (distance) P-C4' energy: -83.579 flat angles C4'-P-C4' energy: -117.872 flat angles P-C4'-P energy: -71.999 tors. eta vs tors. theta energy: -166.143 Dist. restrs. and SS energy: 6.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -1813.869838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.869838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.944927 (E_RNA) where: Base-Base interactions energy: -1267.589 where: short stacking energy: -530.322 Base-Backbone interact. energy: -0.899 local terms energy: -551.456860 where: bonds (distance) C4'-P energy: -104.797 bonds (distance) P-C4' energy: -99.740 flat angles C4'-P-C4' energy: -107.375 flat angles P-C4'-P energy: -71.578 tors. eta vs tors. theta energy: -167.966 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -1678.741465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.741465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.684619 (E_RNA) where: Base-Base interactions energy: -1217.383 where: short stacking energy: -501.641 Base-Backbone interact. energy: 1.857 local terms energy: -471.158197 where: bonds (distance) C4'-P energy: -79.180 bonds (distance) P-C4' energy: -81.638 flat angles C4'-P-C4' energy: -97.896 flat angles P-C4'-P energy: -59.486 tors. eta vs tors. theta energy: -152.958 Dist. restrs. and SS energy: 7.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -1577.904538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1577.904538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1596.870710 (E_RNA) where: Base-Base interactions energy: -1134.782 where: short stacking energy: -446.094 Base-Backbone interact. energy: 0.395 local terms energy: -462.484022 where: bonds (distance) C4'-P energy: -90.344 bonds (distance) P-C4' energy: -79.308 flat angles C4'-P-C4' energy: -99.800 flat angles P-C4'-P energy: -60.564 tors. eta vs tors. theta energy: -132.468 Dist. restrs. and SS energy: 18.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -2098.001803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.001803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.010889 (E_RNA) where: Base-Base interactions energy: -1510.422 where: short stacking energy: -608.969 Base-Backbone interact. energy: -1.148 local terms energy: -590.441556 where: bonds (distance) C4'-P energy: -105.026 bonds (distance) P-C4' energy: -100.412 flat angles C4'-P-C4' energy: -119.912 flat angles P-C4'-P energy: -80.179 tors. eta vs tors. theta energy: -184.913 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: 2, replica: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -2088.153444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2088.153444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.746225 (E_RNA) where: Base-Base interactions energy: -1492.679 where: short stacking energy: -607.823 Base-Backbone interact. energy: 1.035 local terms energy: -604.101818 where: bonds (distance) C4'-P energy: -109.730 bonds (distance) P-C4' energy: -114.745 flat angles C4'-P-C4' energy: -112.815 flat angles P-C4'-P energy: -83.482 tors. eta vs tors. theta energy: -183.330 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: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -2002.518546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2002.518546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.101965 (E_RNA) where: Base-Base interactions energy: -1439.645 where: short stacking energy: -584.269 Base-Backbone interact. energy: -0.263 local terms energy: -567.194678 where: bonds (distance) C4'-P energy: -88.885 bonds (distance) P-C4' energy: -96.103 flat angles C4'-P-C4' energy: -116.314 flat angles P-C4'-P energy: -79.788 tors. eta vs tors. theta energy: -186.105 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -2008.915153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.915153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2014.141299 (E_RNA) where: Base-Base interactions energy: -1418.736 where: short stacking energy: -583.831 Base-Backbone interact. energy: 0.013 local terms energy: -595.418493 where: bonds (distance) C4'-P energy: -99.595 bonds (distance) P-C4' energy: -101.876 flat angles C4'-P-C4' energy: -121.984 flat angles P-C4'-P energy: -86.897 tors. eta vs tors. theta energy: -185.067 Dist. restrs. and SS energy: 5.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1911.844425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1911.844425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.863116 (E_RNA) where: Base-Base interactions energy: -1381.631 where: short stacking energy: -550.992 Base-Backbone interact. energy: -0.311 local terms energy: -535.921123 where: bonds (distance) C4'-P energy: -69.616 bonds (distance) P-C4' energy: -101.772 flat angles C4'-P-C4' energy: -119.184 flat angles P-C4'-P energy: -69.952 tors. eta vs tors. theta energy: -175.396 Dist. restrs. and SS energy: 6.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1872.963030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1872.963030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1877.747429 (E_RNA) where: Base-Base interactions energy: -1317.721 where: short stacking energy: -530.536 Base-Backbone interact. energy: 0.615 local terms energy: -560.641322 where: bonds (distance) C4'-P energy: -91.008 bonds (distance) P-C4' energy: -96.583 flat angles C4'-P-C4' energy: -119.712 flat angles P-C4'-P energy: -79.238 tors. eta vs tors. theta energy: -174.100 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -1851.016715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1851.016715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1856.916160 (E_RNA) where: Base-Base interactions energy: -1323.222 where: short stacking energy: -545.478 Base-Backbone interact. energy: 0.796 local terms energy: -534.490158 where: bonds (distance) C4'-P energy: -87.008 bonds (distance) P-C4' energy: -86.005 flat angles C4'-P-C4' energy: -112.276 flat angles P-C4'-P energy: -74.341 tors. eta vs tors. theta energy: -174.861 Dist. restrs. and SS energy: 5.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -1808.117893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1808.117893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.106965 (E_RNA) where: Base-Base interactions energy: -1277.933 where: short stacking energy: -516.139 Base-Backbone interact. energy: -2.878 local terms energy: -536.296010 where: bonds (distance) C4'-P energy: -83.082 bonds (distance) P-C4' energy: -87.514 flat angles C4'-P-C4' energy: -118.672 flat angles P-C4'-P energy: -68.591 tors. eta vs tors. theta energy: -178.437 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -1672.710297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.710297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.779754 (E_RNA) where: Base-Base interactions energy: -1205.992 where: short stacking energy: -471.332 Base-Backbone interact. energy: -0.262 local terms energy: -474.525749 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -90.365 flat angles C4'-P-C4' energy: -107.028 flat angles P-C4'-P energy: -61.297 tors. eta vs tors. theta energy: -149.325 Dist. restrs. and SS energy: 8.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -1536.008679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1536.008679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1550.738922 (E_RNA) where: Base-Base interactions energy: -1115.390 where: short stacking energy: -431.083 Base-Backbone interact. energy: 0.471 local terms energy: -435.820429 where: bonds (distance) C4'-P energy: -77.620 bonds (distance) P-C4' energy: -75.884 flat angles C4'-P-C4' energy: -82.056 flat angles P-C4'-P energy: -64.754 tors. eta vs tors. theta energy: -135.506 Dist. restrs. and SS energy: 14.730 (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: 386 Temperature: 0.900000 Total energy: -2116.104755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.104755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.614146 (E_RNA) where: Base-Base interactions energy: -1506.081 where: short stacking energy: -617.978 Base-Backbone interact. energy: -4.570 local terms energy: -610.963032 where: bonds (distance) C4'-P energy: -106.418 bonds (distance) P-C4' energy: -108.536 flat angles C4'-P-C4' energy: -120.810 flat angles P-C4'-P energy: -84.970 tors. eta vs tors. theta energy: -190.230 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -2075.126278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.126278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.335039 (E_RNA) where: Base-Base interactions energy: -1477.696 where: short stacking energy: -575.325 Base-Backbone interact. energy: -1.602 local terms energy: -600.037407 where: bonds (distance) C4'-P energy: -99.445 bonds (distance) P-C4' energy: -102.519 flat angles C4'-P-C4' energy: -126.868 flat angles P-C4'-P energy: -83.363 tors. eta vs tors. theta energy: -187.842 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -2056.328154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.328154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.308125 (E_RNA) where: Base-Base interactions energy: -1463.936 where: short stacking energy: -604.526 Base-Backbone interact. energy: -0.891 local terms energy: -596.480554 where: bonds (distance) C4'-P energy: -99.814 bonds (distance) P-C4' energy: -93.241 flat angles C4'-P-C4' energy: -126.740 flat angles P-C4'-P energy: -88.575 tors. eta vs tors. theta energy: -188.110 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -2027.793267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.793267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.356762 (E_RNA) where: Base-Base interactions energy: -1440.644 where: short stacking energy: -579.768 Base-Backbone interact. energy: -0.980 local terms energy: -591.733142 where: bonds (distance) C4'-P energy: -109.993 bonds (distance) P-C4' energy: -93.975 flat angles C4'-P-C4' energy: -115.535 flat angles P-C4'-P energy: -81.424 tors. eta vs tors. theta energy: -190.806 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1960.242915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.242915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.037967 (E_RNA) where: Base-Base interactions energy: -1404.801 where: short stacking energy: -568.018 Base-Backbone interact. energy: -1.105 local terms energy: -559.131850 where: bonds (distance) C4'-P energy: -90.884 bonds (distance) P-C4' energy: -82.131 flat angles C4'-P-C4' energy: -118.098 flat angles P-C4'-P energy: -89.340 tors. eta vs tors. theta energy: -178.679 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -1893.046899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1893.046899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1899.185197 (E_RNA) where: Base-Base interactions energy: -1366.646 where: short stacking energy: -568.442 Base-Backbone interact. energy: 0.436 local terms energy: -532.975793 where: bonds (distance) C4'-P energy: -77.322 bonds (distance) P-C4' energy: -102.145 flat angles C4'-P-C4' energy: -98.532 flat angles P-C4'-P energy: -78.749 tors. eta vs tors. theta energy: -176.228 Dist. restrs. and SS energy: 6.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1858.094708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1858.094708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1862.933345 (E_RNA) where: Base-Base interactions energy: -1327.168 where: short stacking energy: -539.821 Base-Backbone interact. energy: 1.276 local terms energy: -537.041155 where: bonds (distance) C4'-P energy: -85.441 bonds (distance) P-C4' energy: -91.766 flat angles C4'-P-C4' energy: -118.167 flat angles P-C4'-P energy: -71.851 tors. eta vs tors. theta energy: -169.815 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -1780.900040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.900040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.834821 (E_RNA) where: Base-Base interactions energy: -1282.131 where: short stacking energy: -510.589 Base-Backbone interact. energy: -1.489 local terms energy: -504.214502 where: bonds (distance) C4'-P energy: -95.674 bonds (distance) P-C4' energy: -82.082 flat angles C4'-P-C4' energy: -100.403 flat angles P-C4'-P energy: -68.008 tors. eta vs tors. theta energy: -158.048 Dist. restrs. and SS energy: 6.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -1736.408126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1736.408126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1744.428067 (E_RNA) where: Base-Base interactions energy: -1244.654 where: short stacking energy: -490.669 Base-Backbone interact. energy: -1.511 local terms energy: -498.263541 where: bonds (distance) C4'-P energy: -83.247 bonds (distance) P-C4' energy: -77.920 flat angles C4'-P-C4' energy: -107.530 flat angles P-C4'-P energy: -72.344 tors. eta vs tors. theta energy: -157.222 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -1607.574910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.574910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1619.541347 (E_RNA) where: Base-Base interactions energy: -1159.001 where: short stacking energy: -466.790 Base-Backbone interact. energy: 2.986 local terms energy: -463.526672 where: bonds (distance) C4'-P energy: -73.130 bonds (distance) P-C4' energy: -77.516 flat angles C4'-P-C4' energy: -110.858 flat angles P-C4'-P energy: -58.194 tors. eta vs tors. theta energy: -143.828 Dist. restrs. and SS energy: 11.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -2095.610264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.610264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.637730 (E_RNA) where: Base-Base interactions energy: -1496.543 where: short stacking energy: -609.840 Base-Backbone interact. energy: -1.122 local terms energy: -605.972160 where: bonds (distance) C4'-P energy: -102.048 bonds (distance) P-C4' energy: -100.410 flat angles C4'-P-C4' energy: -127.398 flat angles P-C4'-P energy: -82.059 tors. eta vs tors. theta energy: -194.057 Dist. restrs. and SS energy: 8.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -2069.366105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.366105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.142083 (E_RNA) where: Base-Base interactions energy: -1470.738 where: short stacking energy: -596.811 Base-Backbone interact. energy: -1.819 local terms energy: -600.585084 where: bonds (distance) C4'-P energy: -100.838 bonds (distance) P-C4' energy: -102.668 flat angles C4'-P-C4' energy: -120.573 flat angles P-C4'-P energy: -86.621 tors. eta vs tors. theta energy: -189.885 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: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -2034.306651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.306651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.935284 (E_RNA) where: Base-Base interactions energy: -1437.987 where: short stacking energy: -590.847 Base-Backbone interact. energy: -0.202 local terms energy: -600.745599 where: bonds (distance) C4'-P energy: -103.883 bonds (distance) P-C4' energy: -101.975 flat angles C4'-P-C4' energy: -121.196 flat angles P-C4'-P energy: -87.739 tors. eta vs tors. theta energy: -185.954 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: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1993.688180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1993.688180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.572034 (E_RNA) where: Base-Base interactions energy: -1392.076 where: short stacking energy: -570.452 Base-Backbone interact. energy: -0.899 local terms energy: -605.597015 where: bonds (distance) C4'-P energy: -101.224 bonds (distance) P-C4' energy: -109.239 flat angles C4'-P-C4' energy: -123.418 flat angles P-C4'-P energy: -86.364 tors. eta vs tors. theta energy: -185.352 Dist. restrs. and SS energy: 4.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1955.846392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.846392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.396966 (E_RNA) where: Base-Base interactions energy: -1402.524 where: short stacking energy: -566.018 Base-Backbone interact. energy: 1.324 local terms energy: -564.197040 where: bonds (distance) C4'-P energy: -94.959 bonds (distance) P-C4' energy: -95.301 flat angles C4'-P-C4' energy: -113.482 flat angles P-C4'-P energy: -82.849 tors. eta vs tors. theta energy: -177.607 Dist. restrs. and SS energy: 9.551 (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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1890.562608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.562608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.929355 (E_RNA) where: Base-Base interactions energy: -1343.798 where: short stacking energy: -550.844 Base-Backbone interact. energy: -0.772 local terms energy: -550.358772 where: bonds (distance) C4'-P energy: -85.992 bonds (distance) P-C4' energy: -95.418 flat angles C4'-P-C4' energy: -121.096 flat angles P-C4'-P energy: -76.442 tors. eta vs tors. theta energy: -171.411 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -1826.258406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.258406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1832.137803 (E_RNA) where: Base-Base interactions energy: -1311.396 where: short stacking energy: -532.631 Base-Backbone interact. energy: -0.409 local terms energy: -520.332519 where: bonds (distance) C4'-P energy: -86.698 bonds (distance) P-C4' energy: -90.758 flat angles C4'-P-C4' energy: -102.533 flat angles P-C4'-P energy: -73.744 tors. eta vs tors. theta energy: -166.599 Dist. restrs. and SS energy: 5.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -1752.759157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.759157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1759.030705 (E_RNA) where: Base-Base interactions energy: -1244.077 where: short stacking energy: -498.465 Base-Backbone interact. energy: 0.534 local terms energy: -515.487629 where: bonds (distance) C4'-P energy: -100.380 bonds (distance) P-C4' energy: -92.848 flat angles C4'-P-C4' energy: -98.641 flat angles P-C4'-P energy: -59.115 tors. eta vs tors. theta energy: -164.503 Dist. restrs. and SS energy: 6.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -1726.854025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1726.854025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.501364 (E_RNA) where: Base-Base interactions energy: -1245.498 where: short stacking energy: -497.250 Base-Backbone interact. energy: -1.096 local terms energy: -484.907275 where: bonds (distance) C4'-P energy: -86.818 bonds (distance) P-C4' energy: -70.195 flat angles C4'-P-C4' energy: -106.630 flat angles P-C4'-P energy: -71.058 tors. eta vs tors. theta energy: -150.206 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -1591.141254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1591.141254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1604.861990 (E_RNA) where: Base-Base interactions energy: -1149.911 where: short stacking energy: -439.504 Base-Backbone interact. energy: 2.514 local terms energy: -457.464531 where: bonds (distance) C4'-P energy: -76.145 bonds (distance) P-C4' energy: -88.276 flat angles C4'-P-C4' energy: -97.135 flat angles P-C4'-P energy: -62.028 tors. eta vs tors. theta energy: -133.881 Dist. restrs. and SS energy: 13.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -2075.563232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.563232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.554799 (E_RNA) where: Base-Base interactions energy: -1486.593 where: short stacking energy: -595.156 Base-Backbone interact. energy: -1.659 local terms energy: -595.302619 where: bonds (distance) C4'-P energy: -98.716 bonds (distance) P-C4' energy: -107.213 flat angles C4'-P-C4' energy: -121.136 flat angles P-C4'-P energy: -79.994 tors. eta vs tors. theta energy: -188.244 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -2090.892088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.892088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2094.739512 (E_RNA) where: Base-Base interactions energy: -1491.855 where: short stacking energy: -609.791 Base-Backbone interact. energy: -0.516 local terms energy: -602.368499 where: bonds (distance) C4'-P energy: -108.128 bonds (distance) P-C4' energy: -95.389 flat angles C4'-P-C4' energy: -122.168 flat angles P-C4'-P energy: -82.741 tors. eta vs tors. theta energy: -193.941 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -2024.255731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.255731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.086436 (E_RNA) where: Base-Base interactions energy: -1455.241 where: short stacking energy: -605.274 Base-Backbone interact. energy: -0.854 local terms energy: -573.991707 where: bonds (distance) C4'-P energy: -87.480 bonds (distance) P-C4' energy: -90.291 flat angles C4'-P-C4' energy: -119.466 flat angles P-C4'-P energy: -84.218 tors. eta vs tors. theta energy: -192.537 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: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1984.691807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.691807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.621412 (E_RNA) where: Base-Base interactions energy: -1410.864 where: short stacking energy: -570.290 Base-Backbone interact. energy: -0.826 local terms energy: -577.931375 where: bonds (distance) C4'-P energy: -87.578 bonds (distance) P-C4' energy: -91.529 flat angles C4'-P-C4' energy: -116.296 flat angles P-C4'-P energy: -90.935 tors. eta vs tors. theta energy: -191.594 Dist. restrs. and SS energy: 4.930 (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: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1956.933424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1956.933424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.178777 (E_RNA) where: Base-Base interactions energy: -1397.564 where: short stacking energy: -547.800 Base-Backbone interact. energy: -1.437 local terms energy: -565.178120 where: bonds (distance) C4'-P energy: -94.369 bonds (distance) P-C4' energy: -102.267 flat angles C4'-P-C4' energy: -117.343 flat angles P-C4'-P energy: -78.360 tors. eta vs tors. theta energy: -172.838 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1882.570417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1882.570417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1890.039664 (E_RNA) where: Base-Base interactions energy: -1338.231 where: short stacking energy: -554.377 Base-Backbone interact. energy: -2.634 local terms energy: -549.175360 where: bonds (distance) C4'-P energy: -99.035 bonds (distance) P-C4' energy: -83.810 flat angles C4'-P-C4' energy: -118.938 flat angles P-C4'-P energy: -74.878 tors. eta vs tors. theta energy: -172.513 Dist. restrs. and SS energy: 7.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -1833.403213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1833.403213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.933678 (E_RNA) where: Base-Base interactions energy: -1310.965 where: short stacking energy: -532.099 Base-Backbone interact. energy: -0.623 local terms energy: -530.345150 where: bonds (distance) C4'-P energy: -84.583 bonds (distance) P-C4' energy: -80.860 flat angles C4'-P-C4' energy: -117.761 flat angles P-C4'-P energy: -75.249 tors. eta vs tors. theta energy: -171.892 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: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -1795.346895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1795.346895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.450919 (E_RNA) where: Base-Base interactions energy: -1286.245 where: short stacking energy: -501.243 Base-Backbone interact. energy: -0.519 local terms energy: -513.686752 where: bonds (distance) C4'-P energy: -94.973 bonds (distance) P-C4' energy: -91.131 flat angles C4'-P-C4' energy: -98.836 flat angles P-C4'-P energy: -74.571 tors. eta vs tors. theta energy: -154.174 Dist. restrs. and SS energy: 5.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -1646.047520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1646.047520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.803413 (E_RNA) where: Base-Base interactions energy: -1179.565 where: short stacking energy: -456.669 Base-Backbone interact. energy: -0.607 local terms energy: -477.631467 where: bonds (distance) C4'-P energy: -78.370 bonds (distance) P-C4' energy: -87.003 flat angles C4'-P-C4' energy: -101.827 flat angles P-C4'-P energy: -72.130 tors. eta vs tors. theta energy: -138.302 Dist. restrs. and SS energy: 11.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -1667.020482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.020482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1672.688602 (E_RNA) where: Base-Base interactions energy: -1219.304 where: short stacking energy: -479.609 Base-Backbone interact. energy: -0.324 local terms energy: -453.060975 where: bonds (distance) C4'-P energy: -58.156 bonds (distance) P-C4' energy: -81.290 flat angles C4'-P-C4' energy: -98.752 flat angles P-C4'-P energy: -63.693 tors. eta vs tors. theta energy: -151.171 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: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -2112.585283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.585283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.537003 (E_RNA) where: Base-Base interactions energy: -1481.541 where: short stacking energy: -605.613 Base-Backbone interact. energy: -1.476 local terms energy: -637.519843 where: bonds (distance) C4'-P energy: -103.646 bonds (distance) P-C4' energy: -118.912 flat angles C4'-P-C4' energy: -133.834 flat angles P-C4'-P energy: -85.603 tors. eta vs tors. theta energy: -195.526 Dist. restrs. and SS energy: 7.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -2078.852652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2078.852652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.997518 (E_RNA) where: Base-Base interactions energy: -1472.237 where: short stacking energy: -596.332 Base-Backbone interact. energy: 0.041 local terms energy: -610.800998 where: bonds (distance) C4'-P energy: -104.601 bonds (distance) P-C4' energy: -107.907 flat angles C4'-P-C4' energy: -119.461 flat angles P-C4'-P energy: -91.717 tors. eta vs tors. theta energy: -187.116 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -2038.526808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.526808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.318881 (E_RNA) where: Base-Base interactions energy: -1449.957 where: short stacking energy: -612.386 Base-Backbone interact. energy: 0.984 local terms energy: -593.346063 where: bonds (distance) C4'-P energy: -95.321 bonds (distance) P-C4' energy: -97.476 flat angles C4'-P-C4' energy: -126.496 flat angles P-C4'-P energy: -79.961 tors. eta vs tors. theta energy: -194.093 Dist. restrs. and SS energy: 3.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1984.934419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1984.934419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.820948 (E_RNA) where: Base-Base interactions energy: -1408.207 where: short stacking energy: -569.300 Base-Backbone interact. energy: -1.362 local terms energy: -580.252442 where: bonds (distance) C4'-P energy: -107.048 bonds (distance) P-C4' energy: -86.576 flat angles C4'-P-C4' energy: -121.088 flat angles P-C4'-P energy: -74.512 tors. eta vs tors. theta energy: -191.028 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1935.971098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.971098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.117664 (E_RNA) where: Base-Base interactions energy: -1377.135 where: short stacking energy: -564.228 Base-Backbone interact. energy: -0.792 local terms energy: -567.190683 where: bonds (distance) C4'-P energy: -108.428 bonds (distance) P-C4' energy: -96.812 flat angles C4'-P-C4' energy: -108.171 flat angles P-C4'-P energy: -71.407 tors. eta vs tors. theta energy: -182.372 Dist. restrs. and SS energy: 9.147 (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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1843.792920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1843.792920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.558234 (E_RNA) where: Base-Base interactions energy: -1316.528 where: short stacking energy: -541.543 Base-Backbone interact. energy: -1.312 local terms energy: -531.717804 where: bonds (distance) C4'-P energy: -86.849 bonds (distance) P-C4' energy: -87.834 flat angles C4'-P-C4' energy: -115.989 flat angles P-C4'-P energy: -71.119 tors. eta vs tors. theta energy: -169.927 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1842.887438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.887438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1848.221438 (E_RNA) where: Base-Base interactions energy: -1328.143 where: short stacking energy: -557.597 Base-Backbone interact. energy: -0.028 local terms energy: -520.050656 where: bonds (distance) C4'-P energy: -87.354 bonds (distance) P-C4' energy: -72.896 flat angles C4'-P-C4' energy: -111.828 flat angles P-C4'-P energy: -72.238 tors. eta vs tors. theta energy: -175.734 Dist. restrs. and SS energy: 5.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -1772.903987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.903987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.889658 (E_RNA) where: Base-Base interactions energy: -1269.554 where: short stacking energy: -521.481 Base-Backbone interact. energy: 1.382 local terms energy: -511.717709 where: bonds (distance) C4'-P energy: -79.794 bonds (distance) P-C4' energy: -98.254 flat angles C4'-P-C4' energy: -98.314 flat angles P-C4'-P energy: -78.795 tors. eta vs tors. theta energy: -156.560 Dist. restrs. and SS energy: 6.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -1626.202173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1626.202173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.874743 (E_RNA) where: Base-Base interactions energy: -1170.465 where: short stacking energy: -451.420 Base-Backbone interact. energy: -0.790 local terms energy: -471.619570 where: bonds (distance) C4'-P energy: -84.147 bonds (distance) P-C4' energy: -82.210 flat angles C4'-P-C4' energy: -108.162 flat angles P-C4'-P energy: -61.191 tors. eta vs tors. theta energy: -135.909 Dist. restrs. and SS energy: 16.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -1686.991761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.991761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.240187 (E_RNA) where: Base-Base interactions energy: -1226.887 where: short stacking energy: -495.205 Base-Backbone interact. energy: 1.209 local terms energy: -466.562705 where: bonds (distance) C4'-P energy: -75.011 bonds (distance) P-C4' energy: -78.296 flat angles C4'-P-C4' energy: -103.337 flat angles P-C4'-P energy: -59.443 tors. eta vs tors. theta energy: -150.476 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -2095.972922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.972922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.588162 (E_RNA) where: Base-Base interactions energy: -1501.292 where: short stacking energy: -629.244 Base-Backbone interact. energy: -0.844 local terms energy: -601.452128 where: bonds (distance) C4'-P energy: -108.047 bonds (distance) P-C4' energy: -100.280 flat angles C4'-P-C4' energy: -115.985 flat angles P-C4'-P energy: -86.062 tors. eta vs tors. theta energy: -191.078 Dist. restrs. and SS energy: 7.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -2084.098238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.098238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.180963 (E_RNA) where: Base-Base interactions energy: -1472.577 where: short stacking energy: -606.894 Base-Backbone interact. energy: -1.611 local terms energy: -613.992843 where: bonds (distance) C4'-P energy: -113.980 bonds (distance) P-C4' energy: -88.908 flat angles C4'-P-C4' energy: -122.309 flat angles P-C4'-P energy: -92.683 tors. eta vs tors. theta energy: -196.113 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -2040.589097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.589097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2044.354927 (E_RNA) where: Base-Base interactions energy: -1466.285 where: short stacking energy: -605.183 Base-Backbone interact. energy: -0.122 local terms energy: -577.948464 where: bonds (distance) C4'-P energy: -85.745 bonds (distance) P-C4' energy: -102.388 flat angles C4'-P-C4' energy: -116.136 flat angles P-C4'-P energy: -82.259 tors. eta vs tors. theta energy: -191.421 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -2007.625936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2007.625936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.491393 (E_RNA) where: Base-Base interactions energy: -1433.825 where: short stacking energy: -591.821 Base-Backbone interact. energy: -2.168 local terms energy: -577.498691 where: bonds (distance) C4'-P energy: -97.446 bonds (distance) P-C4' energy: -86.457 flat angles C4'-P-C4' energy: -122.483 flat angles P-C4'-P energy: -88.914 tors. eta vs tors. theta energy: -182.198 Dist. restrs. and SS energy: 5.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1933.162981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.162981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.708711 (E_RNA) where: Base-Base interactions energy: -1407.506 where: short stacking energy: -579.193 Base-Backbone interact. energy: -0.856 local terms energy: -537.347462 where: bonds (distance) C4'-P energy: -88.840 bonds (distance) P-C4' energy: -92.082 flat angles C4'-P-C4' energy: -103.891 flat angles P-C4'-P energy: -71.819 tors. eta vs tors. theta energy: -180.716 Dist. restrs. and SS energy: 12.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1850.726662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.726662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.248504 (E_RNA) where: Base-Base interactions energy: -1302.636 where: short stacking energy: -534.440 Base-Backbone interact. energy: 1.878 local terms energy: -556.491109 where: bonds (distance) C4'-P energy: -85.719 bonds (distance) P-C4' energy: -95.277 flat angles C4'-P-C4' energy: -115.842 flat angles P-C4'-P energy: -88.011 tors. eta vs tors. theta energy: -171.641 Dist. restrs. and SS energy: 6.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -1822.921164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.921164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.954124 (E_RNA) where: Base-Base interactions energy: -1303.482 where: short stacking energy: -516.857 Base-Backbone interact. energy: -2.048 local terms energy: -524.423770 where: bonds (distance) C4'-P energy: -77.774 bonds (distance) P-C4' energy: -76.547 flat angles C4'-P-C4' energy: -115.575 flat angles P-C4'-P energy: -80.700 tors. eta vs tors. theta energy: -173.827 Dist. restrs. and SS energy: 7.033 (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: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -1746.739181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.739181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.464353 (E_RNA) where: Base-Base interactions energy: -1272.738 where: short stacking energy: -522.987 Base-Backbone interact. energy: 3.645 local terms energy: -484.371504 where: bonds (distance) C4'-P energy: -67.836 bonds (distance) P-C4' energy: -65.539 flat angles C4'-P-C4' energy: -120.318 flat angles P-C4'-P energy: -69.542 tors. eta vs tors. theta energy: -161.137 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -1763.459993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1763.459993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.862541 (E_RNA) where: Base-Base interactions energy: -1281.044 where: short stacking energy: -509.232 Base-Backbone interact. energy: -0.541 local terms energy: -490.277852 where: bonds (distance) C4'-P energy: -93.777 bonds (distance) P-C4' energy: -72.160 flat angles C4'-P-C4' energy: -95.942 flat angles P-C4'-P energy: -71.271 tors. eta vs tors. theta energy: -157.128 Dist. restrs. and SS energy: 8.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -1631.478968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.478968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1651.821388 (E_RNA) where: Base-Base interactions energy: -1204.877 where: short stacking energy: -475.289 Base-Backbone interact. energy: -0.754 local terms energy: -446.190970 where: bonds (distance) C4'-P energy: -79.850 bonds (distance) P-C4' energy: -71.157 flat angles C4'-P-C4' energy: -93.376 flat angles P-C4'-P energy: -65.803 tors. eta vs tors. theta energy: -136.004 Dist. restrs. and SS energy: 20.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -2095.813746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2095.813746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.317748 (E_RNA) where: Base-Base interactions energy: -1504.269 where: short stacking energy: -607.114 Base-Backbone interact. energy: 0.795 local terms energy: -598.843961 where: bonds (distance) C4'-P energy: -99.438 bonds (distance) P-C4' energy: -104.103 flat angles C4'-P-C4' energy: -123.860 flat angles P-C4'-P energy: -78.855 tors. eta vs tors. theta energy: -192.588 Dist. restrs. and SS energy: 6.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -2073.031095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.031095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.948664 (E_RNA) where: Base-Base interactions energy: -1481.468 where: short stacking energy: -590.802 Base-Backbone interact. energy: 0.752 local terms energy: -596.232822 where: bonds (distance) C4'-P energy: -100.462 bonds (distance) P-C4' energy: -102.409 flat angles C4'-P-C4' energy: -125.764 flat angles P-C4'-P energy: -78.461 tors. eta vs tors. theta energy: -189.138 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -2016.849006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.849006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.278547 (E_RNA) where: Base-Base interactions energy: -1419.066 where: short stacking energy: -591.509 Base-Backbone interact. energy: -1.830 local terms energy: -602.382998 where: bonds (distance) C4'-P energy: -102.836 bonds (distance) P-C4' energy: -99.911 flat angles C4'-P-C4' energy: -126.194 flat angles P-C4'-P energy: -85.801 tors. eta vs tors. theta energy: -187.641 Dist. restrs. and SS energy: 6.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1976.971867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.971867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1981.253154 (E_RNA) where: Base-Base interactions energy: -1406.400 where: short stacking energy: -570.376 Base-Backbone interact. energy: 1.861 local terms energy: -576.713653 where: bonds (distance) C4'-P energy: -102.029 bonds (distance) P-C4' energy: -91.482 flat angles C4'-P-C4' energy: -117.219 flat angles P-C4'-P energy: -79.877 tors. eta vs tors. theta energy: -186.107 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1920.908587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.908587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1928.757554 (E_RNA) where: Base-Base interactions energy: -1366.931 where: short stacking energy: -560.566 Base-Backbone interact. energy: -0.532 local terms energy: -561.294368 where: bonds (distance) C4'-P energy: -90.348 bonds (distance) P-C4' energy: -91.861 flat angles C4'-P-C4' energy: -117.706 flat angles P-C4'-P energy: -77.780 tors. eta vs tors. theta energy: -183.599 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1838.694784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.694784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1849.321252 (E_RNA) where: Base-Base interactions energy: -1326.746 where: short stacking energy: -534.822 Base-Backbone interact. energy: -0.730 local terms energy: -521.845070 where: bonds (distance) C4'-P energy: -84.847 bonds (distance) P-C4' energy: -91.633 flat angles C4'-P-C4' energy: -109.076 flat angles P-C4'-P energy: -72.895 tors. eta vs tors. theta energy: -163.394 Dist. restrs. and SS energy: 10.626 (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: 391 Temperature: 1.200000 Total energy: -1809.148958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.148958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.352641 (E_RNA) where: Base-Base interactions energy: -1299.241 where: short stacking energy: -519.890 Base-Backbone interact. energy: -0.791 local terms energy: -513.321328 where: bonds (distance) C4'-P energy: -86.521 bonds (distance) P-C4' energy: -78.862 flat angles C4'-P-C4' energy: -114.157 flat angles P-C4'-P energy: -71.360 tors. eta vs tors. theta energy: -162.421 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: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -1775.494111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1775.494111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1781.613486 (E_RNA) where: Base-Base interactions energy: -1270.462 where: short stacking energy: -509.723 Base-Backbone interact. energy: -0.357 local terms energy: -510.794693 where: bonds (distance) C4'-P energy: -79.777 bonds (distance) P-C4' energy: -75.872 flat angles C4'-P-C4' energy: -103.491 flat angles P-C4'-P energy: -82.872 tors. eta vs tors. theta energy: -168.784 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: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -1701.163509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1701.163509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.737543 (E_RNA) where: Base-Base interactions energy: -1201.990 where: short stacking energy: -498.775 Base-Backbone interact. energy: 1.492 local terms energy: -509.239738 where: bonds (distance) C4'-P energy: -91.605 bonds (distance) P-C4' energy: -86.713 flat angles C4'-P-C4' energy: -101.353 flat angles P-C4'-P energy: -74.449 tors. eta vs tors. theta energy: -155.119 Dist. restrs. and SS energy: 8.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -1631.349447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1631.349447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.708851 (E_RNA) where: Base-Base interactions energy: -1169.334 where: short stacking energy: -463.547 Base-Backbone interact. energy: -0.942 local terms energy: -475.432641 where: bonds (distance) C4'-P energy: -81.469 bonds (distance) P-C4' energy: -89.378 flat angles C4'-P-C4' energy: -105.036 flat angles P-C4'-P energy: -62.173 tors. eta vs tors. theta energy: -137.376 Dist. restrs. and SS energy: 14.359 (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: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -2074.076145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.076145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2082.788247 (E_RNA) where: Base-Base interactions energy: -1470.457 where: short stacking energy: -596.534 Base-Backbone interact. energy: -0.355 local terms energy: -611.976333 where: bonds (distance) C4'-P energy: -97.422 bonds (distance) P-C4' energy: -109.911 flat angles C4'-P-C4' energy: -126.665 flat angles P-C4'-P energy: -87.323 tors. eta vs tors. theta energy: -190.654 Dist. restrs. and SS energy: 8.712 (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: 5 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -2064.790390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.790390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2069.732994 (E_RNA) where: Base-Base interactions energy: -1485.401 where: short stacking energy: -592.431 Base-Backbone interact. energy: -0.510 local terms energy: -583.822327 where: bonds (distance) C4'-P energy: -99.947 bonds (distance) P-C4' energy: -94.023 flat angles C4'-P-C4' energy: -123.893 flat angles P-C4'-P energy: -88.481 tors. eta vs tors. theta energy: -177.478 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: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -2032.146090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2032.146090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.999064 (E_RNA) where: Base-Base interactions energy: -1432.065 where: short stacking energy: -573.681 Base-Backbone interact. energy: -0.771 local terms energy: -603.162916 where: bonds (distance) C4'-P energy: -98.102 bonds (distance) P-C4' energy: -105.103 flat angles C4'-P-C4' energy: -121.722 flat angles P-C4'-P energy: -89.292 tors. eta vs tors. theta energy: -188.945 Dist. restrs. and SS energy: 3.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -2003.372583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2003.372583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2007.441980 (E_RNA) where: Base-Base interactions energy: -1410.553 where: short stacking energy: -588.511 Base-Backbone interact. energy: -0.476 local terms energy: -596.413016 where: bonds (distance) C4'-P energy: -93.009 bonds (distance) P-C4' energy: -107.776 flat angles C4'-P-C4' energy: -126.214 flat angles P-C4'-P energy: -80.567 tors. eta vs tors. theta energy: -188.846 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1943.402384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.402384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.412471 (E_RNA) where: Base-Base interactions energy: -1390.502 where: short stacking energy: -572.737 Base-Backbone interact. energy: 1.535 local terms energy: -564.445975 where: bonds (distance) C4'-P energy: -97.581 bonds (distance) P-C4' energy: -87.924 flat angles C4'-P-C4' energy: -115.713 flat angles P-C4'-P energy: -78.858 tors. eta vs tors. theta energy: -184.369 Dist. restrs. and SS energy: 10.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1835.774714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.774714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.838418 (E_RNA) where: Base-Base interactions energy: -1334.366 where: short stacking energy: -527.414 Base-Backbone interact. energy: -0.250 local terms energy: -507.223212 where: bonds (distance) C4'-P energy: -79.821 bonds (distance) P-C4' energy: -96.225 flat angles C4'-P-C4' energy: -105.119 flat angles P-C4'-P energy: -61.272 tors. eta vs tors. theta energy: -164.786 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1812.784723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.784723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.988351 (E_RNA) where: Base-Base interactions energy: -1282.087 where: short stacking energy: -517.829 Base-Backbone interact. energy: 0.569 local terms energy: -536.470026 where: bonds (distance) C4'-P energy: -93.634 bonds (distance) P-C4' energy: -101.634 flat angles C4'-P-C4' energy: -111.435 flat angles P-C4'-P energy: -68.827 tors. eta vs tors. theta energy: -160.940 Dist. restrs. and SS energy: 5.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -1770.868655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.868655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1777.879412 (E_RNA) where: Base-Base interactions energy: -1260.656 where: short stacking energy: -507.004 Base-Backbone interact. energy: 1.610 local terms energy: -518.833571 where: bonds (distance) C4'-P energy: -88.335 bonds (distance) P-C4' energy: -101.441 flat angles C4'-P-C4' energy: -104.523 flat angles P-C4'-P energy: -67.816 tors. eta vs tors. theta energy: -156.718 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -1704.755599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.755599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1719.236781 (E_RNA) where: Base-Base interactions energy: -1230.042 where: short stacking energy: -484.584 Base-Backbone interact. energy: 0.363 local terms energy: -489.557969 where: bonds (distance) C4'-P energy: -80.650 bonds (distance) P-C4' energy: -90.181 flat angles C4'-P-C4' energy: -96.468 flat angles P-C4'-P energy: -72.460 tors. eta vs tors. theta energy: -149.800 Dist. restrs. and SS energy: 14.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -1667.004413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1667.004413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1674.218538 (E_RNA) where: Base-Base interactions energy: -1208.185 where: short stacking energy: -482.090 Base-Backbone interact. energy: -0.654 local terms energy: -465.379745 where: bonds (distance) C4'-P energy: -88.937 bonds (distance) P-C4' energy: -60.314 flat angles C4'-P-C4' energy: -98.945 flat angles P-C4'-P energy: -67.115 tors. eta vs tors. theta energy: -150.069 Dist. restrs. and SS energy: 7.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -2097.112902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.112902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.549001 (E_RNA) where: Base-Base interactions energy: -1479.558 where: short stacking energy: -614.964 Base-Backbone interact. energy: -0.165 local terms energy: -623.826233 where: bonds (distance) C4'-P energy: -112.276 bonds (distance) P-C4' energy: -101.003 flat angles C4'-P-C4' energy: -126.172 flat angles P-C4'-P energy: -95.906 tors. eta vs tors. theta energy: -188.469 Dist. restrs. and SS energy: 6.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -2103.016675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.016675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.506821 (E_RNA) where: Base-Base interactions energy: -1507.998 where: short stacking energy: -628.189 Base-Backbone interact. energy: -0.891 local terms energy: -598.617738 where: bonds (distance) C4'-P energy: -102.361 bonds (distance) P-C4' energy: -108.611 flat angles C4'-P-C4' energy: -120.479 flat angles P-C4'-P energy: -74.615 tors. eta vs tors. theta energy: -192.552 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -2028.481170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.481170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.482628 (E_RNA) where: Base-Base interactions energy: -1450.887 where: short stacking energy: -577.411 Base-Backbone interact. energy: -0.051 local terms energy: -581.544060 where: bonds (distance) C4'-P energy: -109.347 bonds (distance) P-C4' energy: -100.274 flat angles C4'-P-C4' energy: -120.017 flat angles P-C4'-P energy: -71.990 tors. eta vs tors. theta energy: -179.915 Dist. restrs. and SS energy: 4.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1982.879083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.879083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1989.270151 (E_RNA) where: Base-Base interactions energy: -1432.339 where: short stacking energy: -576.596 Base-Backbone interact. energy: -0.519 local terms energy: -556.411880 where: bonds (distance) C4'-P energy: -79.325 bonds (distance) P-C4' energy: -90.754 flat angles C4'-P-C4' energy: -124.176 flat angles P-C4'-P energy: -81.699 tors. eta vs tors. theta energy: -180.459 Dist. restrs. and SS energy: 6.391 (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: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1921.431205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1921.431205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1926.805844 (E_RNA) where: Base-Base interactions energy: -1382.852 where: short stacking energy: -538.791 Base-Backbone interact. energy: -0.630 local terms energy: -543.324123 where: bonds (distance) C4'-P energy: -96.917 bonds (distance) P-C4' energy: -90.903 flat angles C4'-P-C4' energy: -103.574 flat angles P-C4'-P energy: -74.646 tors. eta vs tors. theta energy: -177.283 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1831.808047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.808047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.167487 (E_RNA) where: Base-Base interactions energy: -1329.819 where: short stacking energy: -543.536 Base-Backbone interact. energy: 0.895 local terms energy: -508.244145 where: bonds (distance) C4'-P energy: -83.823 bonds (distance) P-C4' energy: -85.088 flat angles C4'-P-C4' energy: -108.281 flat angles P-C4'-P energy: -64.174 tors. eta vs tors. theta energy: -166.878 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -1764.013489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.013489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1773.678083 (E_RNA) where: Base-Base interactions energy: -1272.821 where: short stacking energy: -515.058 Base-Backbone interact. energy: -1.481 local terms energy: -499.376091 where: bonds (distance) C4'-P energy: -77.351 bonds (distance) P-C4' energy: -93.488 flat angles C4'-P-C4' energy: -98.719 flat angles P-C4'-P energy: -69.668 tors. eta vs tors. theta energy: -160.150 Dist. restrs. and SS energy: 9.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -1789.330398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1789.330398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.511862 (E_RNA) where: Base-Base interactions energy: -1289.484 where: short stacking energy: -510.751 Base-Backbone interact. energy: 1.422 local terms energy: -509.449200 where: bonds (distance) C4'-P energy: -89.612 bonds (distance) P-C4' energy: -90.121 flat angles C4'-P-C4' energy: -98.844 flat angles P-C4'-P energy: -72.262 tors. eta vs tors. theta energy: -158.611 Dist. restrs. and SS energy: 8.181 (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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -1723.051464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1723.051464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.500634 (E_RNA) where: Base-Base interactions energy: -1233.436 where: short stacking energy: -492.009 Base-Backbone interact. energy: -1.890 local terms energy: -499.174515 where: bonds (distance) C4'-P energy: -94.177 bonds (distance) P-C4' energy: -84.641 flat angles C4'-P-C4' energy: -102.509 flat angles P-C4'-P energy: -65.556 tors. eta vs tors. theta energy: -152.291 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -1612.260279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1612.260279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.400732 (E_RNA) where: Base-Base interactions energy: -1179.774 where: short stacking energy: -473.472 Base-Backbone interact. energy: -0.276 local terms energy: -442.351036 where: bonds (distance) C4'-P energy: -63.818 bonds (distance) P-C4' energy: -75.794 flat angles C4'-P-C4' energy: -97.637 flat angles P-C4'-P energy: -47.245 tors. eta vs tors. theta energy: -157.856 Dist. restrs. and SS energy: 10.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -2105.352293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2105.352293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.882283 (E_RNA) where: Base-Base interactions energy: -1506.408 where: short stacking energy: -608.751 Base-Backbone interact. energy: -1.574 local terms energy: -600.900500 where: bonds (distance) C4'-P energy: -99.483 bonds (distance) P-C4' energy: -115.260 flat angles C4'-P-C4' energy: -118.054 flat angles P-C4'-P energy: -79.037 tors. eta vs tors. theta energy: -189.067 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: 4 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -2047.637541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.637541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.497342 (E_RNA) where: Base-Base interactions energy: -1446.395 where: short stacking energy: -592.105 Base-Backbone interact. energy: 0.290 local terms energy: -608.392197 where: bonds (distance) C4'-P energy: -96.291 bonds (distance) P-C4' energy: -103.980 flat angles C4'-P-C4' energy: -124.617 flat angles P-C4'-P energy: -91.512 tors. eta vs tors. theta energy: -191.992 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: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -2027.325690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.325690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2030.959928 (E_RNA) where: Base-Base interactions energy: -1439.434 where: short stacking energy: -597.817 Base-Backbone interact. energy: -1.912 local terms energy: -589.613150 where: bonds (distance) C4'-P energy: -94.434 bonds (distance) P-C4' energy: -96.232 flat angles C4'-P-C4' energy: -120.935 flat angles P-C4'-P energy: -85.882 tors. eta vs tors. theta energy: -192.131 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1994.141917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.141917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.323759 (E_RNA) where: Base-Base interactions energy: -1430.835 where: short stacking energy: -580.223 Base-Backbone interact. energy: -0.038 local terms energy: -571.451010 where: bonds (distance) C4'-P energy: -92.739 bonds (distance) P-C4' energy: -97.167 flat angles C4'-P-C4' energy: -120.428 flat angles P-C4'-P energy: -81.612 tors. eta vs tors. theta energy: -179.504 Dist. restrs. and SS energy: 8.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1942.268157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1942.268157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1946.664703 (E_RNA) where: Base-Base interactions energy: -1408.296 where: short stacking energy: -564.961 Base-Backbone interact. energy: -1.294 local terms energy: -537.074859 where: bonds (distance) C4'-P energy: -94.188 bonds (distance) P-C4' energy: -88.437 flat angles C4'-P-C4' energy: -113.340 flat angles P-C4'-P energy: -66.540 tors. eta vs tors. theta energy: -174.570 Dist. restrs. and SS energy: 4.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1857.660665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1857.660665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1863.274429 (E_RNA) where: Base-Base interactions energy: -1340.335 where: short stacking energy: -543.748 Base-Backbone interact. energy: -0.160 local terms energy: -522.780082 where: bonds (distance) C4'-P energy: -95.218 bonds (distance) P-C4' energy: -83.226 flat angles C4'-P-C4' energy: -101.614 flat angles P-C4'-P energy: -67.348 tors. eta vs tors. theta energy: -175.374 Dist. restrs. and SS energy: 5.614 (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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -1770.811617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1770.811617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.127515 (E_RNA) where: Base-Base interactions energy: -1281.697 where: short stacking energy: -515.379 Base-Backbone interact. energy: -0.085 local terms energy: -494.344979 where: bonds (distance) C4'-P energy: -84.178 bonds (distance) P-C4' energy: -71.098 flat angles C4'-P-C4' energy: -112.863 flat angles P-C4'-P energy: -61.186 tors. eta vs tors. theta energy: -165.021 Dist. restrs. and SS energy: 5.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -1765.070872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1765.070872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.619818 (E_RNA) where: Base-Base interactions energy: -1272.020 where: short stacking energy: -515.523 Base-Backbone interact. energy: 0.658 local terms energy: -500.257874 where: bonds (distance) C4'-P energy: -88.353 bonds (distance) P-C4' energy: -82.432 flat angles C4'-P-C4' energy: -98.087 flat angles P-C4'-P energy: -73.825 tors. eta vs tors. theta energy: -157.560 Dist. restrs. and SS energy: 6.549 (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: 394 Temperature: 1.300000 Total energy: -1672.700380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.700380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.042911 (E_RNA) where: Base-Base interactions energy: -1216.099 where: short stacking energy: -484.377 Base-Backbone interact. energy: -0.118 local terms energy: -465.825549 where: bonds (distance) C4'-P energy: -91.626 bonds (distance) P-C4' energy: -75.058 flat angles C4'-P-C4' energy: -95.217 flat angles P-C4'-P energy: -61.804 tors. eta vs tors. theta energy: -142.120 Dist. restrs. and SS energy: 9.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -1640.182088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1640.182088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.550090 (E_RNA) where: Base-Base interactions energy: -1200.531 where: short stacking energy: -461.167 Base-Backbone interact. energy: -1.563 local terms energy: -447.456407 where: bonds (distance) C4'-P energy: -82.142 bonds (distance) P-C4' energy: -69.495 flat angles C4'-P-C4' energy: -96.260 flat angles P-C4'-P energy: -52.666 tors. eta vs tors. theta energy: -146.893 Dist. restrs. and SS energy: 9.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -2100.073627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.073627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.524036 (E_RNA) where: Base-Base interactions energy: -1482.695 where: short stacking energy: -603.240 Base-Backbone interact. energy: -0.764 local terms energy: -621.065175 where: bonds (distance) C4'-P energy: -106.297 bonds (distance) P-C4' energy: -109.597 flat angles C4'-P-C4' energy: -124.817 flat angles P-C4'-P energy: -88.686 tors. eta vs tors. theta energy: -191.668 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -2062.910790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.910790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2070.062310 (E_RNA) where: Base-Base interactions energy: -1456.572 where: short stacking energy: -598.605 Base-Backbone interact. energy: -1.992 local terms energy: -611.499176 where: bonds (distance) C4'-P energy: -104.714 bonds (distance) P-C4' energy: -106.373 flat angles C4'-P-C4' energy: -126.570 flat angles P-C4'-P energy: -89.287 tors. eta vs tors. theta energy: -184.555 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: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -2034.098930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2034.098930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.793626 (E_RNA) where: Base-Base interactions energy: -1446.488 where: short stacking energy: -594.098 Base-Backbone interact. energy: -1.016 local terms energy: -591.289406 where: bonds (distance) C4'-P energy: -95.537 bonds (distance) P-C4' energy: -105.047 flat angles C4'-P-C4' energy: -122.658 flat angles P-C4'-P energy: -86.561 tors. eta vs tors. theta energy: -181.486 Dist. restrs. and SS energy: 4.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -1966.126561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1966.126561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.058229 (E_RNA) where: Base-Base interactions energy: -1402.571 where: short stacking energy: -560.783 Base-Backbone interact. energy: 2.277 local terms energy: -572.764795 where: bonds (distance) C4'-P energy: -93.320 bonds (distance) P-C4' energy: -100.142 flat angles C4'-P-C4' energy: -122.972 flat angles P-C4'-P energy: -75.964 tors. eta vs tors. theta energy: -180.367 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1945.188851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.188851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.393847 (E_RNA) where: Base-Base interactions energy: -1375.250 where: short stacking energy: -568.371 Base-Backbone interact. energy: -0.546 local terms energy: -573.597668 where: bonds (distance) C4'-P energy: -99.164 bonds (distance) P-C4' energy: -99.949 flat angles C4'-P-C4' energy: -116.291 flat angles P-C4'-P energy: -75.569 tors. eta vs tors. theta energy: -182.624 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1874.514494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.514494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.570165 (E_RNA) where: Base-Base interactions energy: -1350.098 where: short stacking energy: -551.714 Base-Backbone interact. energy: -0.109 local terms energy: -530.362668 where: bonds (distance) C4'-P energy: -88.156 bonds (distance) P-C4' energy: -83.390 flat angles C4'-P-C4' energy: -113.215 flat angles P-C4'-P energy: -67.504 tors. eta vs tors. theta energy: -178.098 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1806.537720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1806.537720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.891607 (E_RNA) where: Base-Base interactions energy: -1273.770 where: short stacking energy: -504.353 Base-Backbone interact. energy: -0.077 local terms energy: -542.044069 where: bonds (distance) C4'-P energy: -88.231 bonds (distance) P-C4' energy: -89.694 flat angles C4'-P-C4' energy: -127.772 flat angles P-C4'-P energy: -76.426 tors. eta vs tors. theta energy: -159.922 Dist. restrs. and SS energy: 9.354 (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: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -1721.505104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.505104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.709266 (E_RNA) where: Base-Base interactions energy: -1245.759 where: short stacking energy: -496.146 Base-Backbone interact. energy: -0.190 local terms energy: -483.760023 where: bonds (distance) C4'-P energy: -78.114 bonds (distance) P-C4' energy: -80.503 flat angles C4'-P-C4' energy: -107.231 flat angles P-C4'-P energy: -67.746 tors. eta vs tors. theta energy: -150.167 Dist. restrs. and SS energy: 8.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -1687.710720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1687.710720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1701.119360 (E_RNA) where: Base-Base interactions energy: -1227.057 where: short stacking energy: -493.921 Base-Backbone interact. energy: -0.627 local terms energy: -473.435088 where: bonds (distance) C4'-P energy: -79.651 bonds (distance) P-C4' energy: -61.333 flat angles C4'-P-C4' energy: -106.585 flat angles P-C4'-P energy: -74.940 tors. eta vs tors. theta energy: -150.926 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -1630.683841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1630.683841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1640.828722 (E_RNA) where: Base-Base interactions energy: -1170.052 where: short stacking energy: -455.710 Base-Backbone interact. energy: -0.203 local terms energy: -470.574183 where: bonds (distance) C4'-P energy: -81.780 bonds (distance) P-C4' energy: -91.197 flat angles C4'-P-C4' energy: -106.341 flat angles P-C4'-P energy: -62.508 tors. eta vs tors. theta energy: -128.749 Dist. restrs. and SS energy: 10.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -2103.728663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.728663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.409856 (E_RNA) where: Base-Base interactions energy: -1526.192 where: short stacking energy: -619.309 Base-Backbone interact. energy: 0.140 local terms energy: -581.358427 where: bonds (distance) C4'-P energy: -108.697 bonds (distance) P-C4' energy: -86.207 flat angles C4'-P-C4' energy: -117.469 flat angles P-C4'-P energy: -80.232 tors. eta vs tors. theta energy: -188.753 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -2042.780131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.780131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.704268 (E_RNA) where: Base-Base interactions energy: -1453.899 where: short stacking energy: -598.308 Base-Backbone interact. energy: -1.581 local terms energy: -592.223881 where: bonds (distance) C4'-P energy: -100.714 bonds (distance) P-C4' energy: -98.742 flat angles C4'-P-C4' energy: -124.152 flat angles P-C4'-P energy: -86.156 tors. eta vs tors. theta energy: -182.459 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -2026.629335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.629335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2031.763153 (E_RNA) where: Base-Base interactions energy: -1445.519 where: short stacking energy: -583.259 Base-Backbone interact. energy: -1.122 local terms energy: -585.121341 where: bonds (distance) C4'-P energy: -92.919 bonds (distance) P-C4' energy: -104.948 flat angles C4'-P-C4' energy: -118.710 flat angles P-C4'-P energy: -79.350 tors. eta vs tors. theta energy: -189.195 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: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -1965.076754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.076754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1971.383497 (E_RNA) where: Base-Base interactions energy: -1418.173 where: short stacking energy: -579.085 Base-Backbone interact. energy: 0.043 local terms energy: -553.253737 where: bonds (distance) C4'-P energy: -97.327 bonds (distance) P-C4' energy: -85.637 flat angles C4'-P-C4' energy: -116.363 flat angles P-C4'-P energy: -72.728 tors. eta vs tors. theta energy: -181.199 Dist. restrs. and SS energy: 6.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1927.292004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.292004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.742647 (E_RNA) where: Base-Base interactions energy: -1391.119 where: short stacking energy: -569.467 Base-Backbone interact. energy: -0.119 local terms energy: -543.504830 where: bonds (distance) C4'-P energy: -94.891 bonds (distance) P-C4' energy: -78.832 flat angles C4'-P-C4' energy: -114.939 flat angles P-C4'-P energy: -77.448 tors. eta vs tors. theta energy: -177.394 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: 6, replica: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1867.027982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.027982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1872.204791 (E_RNA) where: Base-Base interactions energy: -1338.780 where: short stacking energy: -554.981 Base-Backbone interact. energy: 2.361 local terms energy: -535.785947 where: bonds (distance) C4'-P energy: -89.367 bonds (distance) P-C4' energy: -88.885 flat angles C4'-P-C4' energy: -107.574 flat angles P-C4'-P energy: -70.920 tors. eta vs tors. theta energy: -179.039 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: 9 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -1768.190179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1768.190179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.052913 (E_RNA) where: Base-Base interactions energy: -1281.844 where: short stacking energy: -521.021 Base-Backbone interact. energy: -1.338 local terms energy: -491.870784 where: bonds (distance) C4'-P energy: -83.588 bonds (distance) P-C4' energy: -75.053 flat angles C4'-P-C4' energy: -109.893 flat angles P-C4'-P energy: -62.651 tors. eta vs tors. theta energy: -160.686 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: 8, replica: 2 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -1812.716428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.716428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.431660 (E_RNA) where: Base-Base interactions energy: -1273.879 where: short stacking energy: -498.438 Base-Backbone interact. energy: -1.125 local terms energy: -545.428153 where: bonds (distance) C4'-P energy: -90.497 bonds (distance) P-C4' energy: -82.806 flat angles C4'-P-C4' energy: -112.388 flat angles P-C4'-P energy: -84.305 tors. eta vs tors. theta energy: -175.431 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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -1699.085676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.085676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.437802 (E_RNA) where: Base-Base interactions energy: -1233.384 where: short stacking energy: -507.709 Base-Backbone interact. energy: 4.275 local terms energy: -482.329323 where: bonds (distance) C4'-P energy: -78.126 bonds (distance) P-C4' energy: -77.433 flat angles C4'-P-C4' energy: -103.327 flat angles P-C4'-P energy: -70.056 tors. eta vs tors. theta energy: -153.388 Dist. restrs. and SS energy: 12.352 (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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -1583.822430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1583.822430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1598.701017 (E_RNA) where: Base-Base interactions energy: -1134.742 where: short stacking energy: -460.620 Base-Backbone interact. energy: 0.511 local terms energy: -464.470557 where: bonds (distance) C4'-P energy: -76.153 bonds (distance) P-C4' energy: -82.709 flat angles C4'-P-C4' energy: -107.650 flat angles P-C4'-P energy: -59.250 tors. eta vs tors. theta energy: -138.708 Dist. restrs. and SS energy: 14.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -2119.479922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2119.479922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.711479 (E_RNA) where: Base-Base interactions energy: -1509.988 where: short stacking energy: -608.184 Base-Backbone interact. energy: -1.017 local terms energy: -612.705927 where: bonds (distance) C4'-P energy: -99.336 bonds (distance) P-C4' energy: -105.524 flat angles C4'-P-C4' energy: -126.755 flat angles P-C4'-P energy: -96.697 tors. eta vs tors. theta energy: -184.394 Dist. restrs. and SS energy: 4.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -2039.408149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2039.408149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2047.993289 (E_RNA) where: Base-Base interactions energy: -1436.004 where: short stacking energy: -599.805 Base-Backbone interact. energy: 1.503 local terms energy: -613.492983 where: bonds (distance) C4'-P energy: -100.096 bonds (distance) P-C4' energy: -110.273 flat angles C4'-P-C4' energy: -124.998 flat angles P-C4'-P energy: -84.847 tors. eta vs tors. theta energy: -193.280 Dist. restrs. and SS energy: 8.585 (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: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -2027.290240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2027.290240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2033.846905 (E_RNA) where: Base-Base interactions energy: -1448.509 where: short stacking energy: -585.907 Base-Backbone interact. energy: -1.621 local terms energy: -583.717305 where: bonds (distance) C4'-P energy: -97.083 bonds (distance) P-C4' energy: -99.172 flat angles C4'-P-C4' energy: -122.619 flat angles P-C4'-P energy: -81.667 tors. eta vs tors. theta energy: -183.176 Dist. restrs. and SS energy: 6.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1969.488582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.488582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.887900 (E_RNA) where: Base-Base interactions energy: -1423.415 where: short stacking energy: -560.913 Base-Backbone interact. energy: 0.163 local terms energy: -552.636243 where: bonds (distance) C4'-P energy: -72.467 bonds (distance) P-C4' energy: -99.597 flat angles C4'-P-C4' energy: -126.868 flat angles P-C4'-P energy: -78.824 tors. eta vs tors. theta energy: -174.880 Dist. restrs. and SS energy: 6.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1908.432834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1908.432834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1912.853292 (E_RNA) where: Base-Base interactions energy: -1368.028 where: short stacking energy: -536.666 Base-Backbone interact. energy: -2.090 local terms energy: -542.735149 where: bonds (distance) C4'-P energy: -83.555 bonds (distance) P-C4' energy: -102.368 flat angles C4'-P-C4' energy: -109.448 flat angles P-C4'-P energy: -75.648 tors. eta vs tors. theta energy: -171.716 Dist. restrs. and SS energy: 4.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1852.016000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.016000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1857.681482 (E_RNA) where: Base-Base interactions energy: -1316.043 where: short stacking energy: -532.172 Base-Backbone interact. energy: -1.402 local terms energy: -540.236200 where: bonds (distance) C4'-P energy: -86.886 bonds (distance) P-C4' energy: -94.172 flat angles C4'-P-C4' energy: -111.687 flat angles P-C4'-P energy: -78.276 tors. eta vs tors. theta energy: -169.215 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -1746.710800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.710800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1762.406568 (E_RNA) where: Base-Base interactions energy: -1253.455 where: short stacking energy: -501.838 Base-Backbone interact. energy: -0.606 local terms energy: -508.345411 where: bonds (distance) C4'-P energy: -84.237 bonds (distance) P-C4' energy: -88.810 flat angles C4'-P-C4' energy: -112.746 flat angles P-C4'-P energy: -79.298 tors. eta vs tors. theta energy: -143.255 Dist. restrs. and SS energy: 15.696 (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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -1771.730056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1771.730056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.503138 (E_RNA) where: Base-Base interactions energy: -1282.912 where: short stacking energy: -513.593 Base-Backbone interact. energy: -1.617 local terms energy: -494.973926 where: bonds (distance) C4'-P energy: -78.659 bonds (distance) P-C4' energy: -72.059 flat angles C4'-P-C4' energy: -114.937 flat angles P-C4'-P energy: -65.022 tors. eta vs tors. theta energy: -164.298 Dist. restrs. and SS energy: 7.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -1709.885788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.885788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1720.864357 (E_RNA) where: Base-Base interactions energy: -1222.781 where: short stacking energy: -482.952 Base-Backbone interact. energy: -1.370 local terms energy: -496.713473 where: bonds (distance) C4'-P energy: -84.401 bonds (distance) P-C4' energy: -81.272 flat angles C4'-P-C4' energy: -102.125 flat angles P-C4'-P energy: -79.829 tors. eta vs tors. theta energy: -149.087 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -1650.178520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.178520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.615278 (E_RNA) where: Base-Base interactions energy: -1181.872 where: short stacking energy: -462.496 Base-Backbone interact. energy: 0.026 local terms energy: -477.769746 where: bonds (distance) C4'-P energy: -77.816 bonds (distance) P-C4' energy: -83.649 flat angles C4'-P-C4' energy: -103.012 flat angles P-C4'-P energy: -63.688 tors. eta vs tors. theta energy: -149.605 Dist. restrs. and SS energy: 9.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -2109.202675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.202675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.156230 (E_RNA) where: Base-Base interactions energy: -1520.292 where: short stacking energy: -632.001 Base-Backbone interact. energy: -0.201 local terms energy: -592.663285 where: bonds (distance) C4'-P energy: -96.589 bonds (distance) P-C4' energy: -102.900 flat angles C4'-P-C4' energy: -122.900 flat angles P-C4'-P energy: -83.828 tors. eta vs tors. theta energy: -186.446 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. 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: -2064.430129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2064.430129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.834683 (E_RNA) where: Base-Base interactions energy: -1467.942 where: short stacking energy: -622.168 Base-Backbone interact. energy: 1.072 local terms energy: -604.964609 where: bonds (distance) C4'-P energy: -92.571 bonds (distance) P-C4' energy: -107.516 flat angles C4'-P-C4' energy: -121.607 flat angles P-C4'-P energy: -91.884 tors. eta vs tors. theta energy: -191.387 Dist. restrs. and SS energy: 7.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -2028.179203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.179203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.055071 (E_RNA) where: Base-Base interactions energy: -1431.892 where: short stacking energy: -585.776 Base-Backbone interact. energy: -0.401 local terms energy: -604.762192 where: bonds (distance) C4'-P energy: -102.196 bonds (distance) P-C4' energy: -120.327 flat angles C4'-P-C4' energy: -113.088 flat angles P-C4'-P energy: -82.865 tors. eta vs tors. theta energy: -186.286 Dist. restrs. and SS energy: 8.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -1973.300748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.300748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.422175 (E_RNA) where: Base-Base interactions energy: -1407.344 where: short stacking energy: -569.270 Base-Backbone interact. energy: -0.862 local terms energy: -570.215503 where: bonds (distance) C4'-P energy: -93.175 bonds (distance) P-C4' energy: -102.214 flat angles C4'-P-C4' energy: -115.123 flat angles P-C4'-P energy: -78.232 tors. eta vs tors. theta energy: -181.471 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: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1948.694354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.694354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.241193 (E_RNA) where: Base-Base interactions energy: -1373.349 where: short stacking energy: -557.380 Base-Backbone interact. energy: -0.500 local terms energy: -579.392401 where: bonds (distance) C4'-P energy: -102.618 bonds (distance) P-C4' energy: -107.559 flat angles C4'-P-C4' energy: -113.026 flat angles P-C4'-P energy: -74.071 tors. eta vs tors. theta energy: -182.118 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -1831.692585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1831.692585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1837.857587 (E_RNA) where: Base-Base interactions energy: -1314.402 where: short stacking energy: -525.434 Base-Backbone interact. energy: 1.125 local terms energy: -524.580716 where: bonds (distance) C4'-P energy: -80.149 bonds (distance) P-C4' energy: -99.947 flat angles C4'-P-C4' energy: -118.189 flat angles P-C4'-P energy: -63.244 tors. eta vs tors. theta energy: -163.051 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: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -1760.282010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.282010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.731760 (E_RNA) where: Base-Base interactions energy: -1250.907 where: short stacking energy: -494.927 Base-Backbone interact. energy: 2.878 local terms energy: -523.702987 where: bonds (distance) C4'-P energy: -94.969 bonds (distance) P-C4' energy: -97.910 flat angles C4'-P-C4' energy: -107.089 flat angles P-C4'-P energy: -66.019 tors. eta vs tors. theta energy: -157.716 Dist. restrs. and SS energy: 11.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -1804.929347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1804.929347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1815.060564 (E_RNA) where: Base-Base interactions energy: -1285.811 where: short stacking energy: -527.412 Base-Backbone interact. energy: -1.724 local terms energy: -527.526314 where: bonds (distance) C4'-P energy: -82.938 bonds (distance) P-C4' energy: -102.845 flat angles C4'-P-C4' energy: -110.627 flat angles P-C4'-P energy: -59.174 tors. eta vs tors. theta energy: -171.941 Dist. restrs. and SS energy: 10.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -1714.367283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1714.367283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1726.292081 (E_RNA) where: Base-Base interactions energy: -1239.974 where: short stacking energy: -500.391 Base-Backbone interact. energy: -0.238 local terms energy: -486.079936 where: bonds (distance) C4'-P energy: -73.209 bonds (distance) P-C4' energy: -88.500 flat angles C4'-P-C4' energy: -96.278 flat angles P-C4'-P energy: -70.161 tors. eta vs tors. theta energy: -157.932 Dist. restrs. and SS energy: 11.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -1622.129153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.129153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1633.484930 (E_RNA) where: Base-Base interactions energy: -1157.687 where: short stacking energy: -458.435 Base-Backbone interact. energy: -0.186 local terms energy: -475.612098 where: bonds (distance) C4'-P energy: -72.930 bonds (distance) P-C4' energy: -95.548 flat angles C4'-P-C4' energy: -100.952 flat angles P-C4'-P energy: -67.999 tors. eta vs tors. theta energy: -138.183 Dist. restrs. and SS energy: 11.356 (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: 5 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -2094.555166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2094.555166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.346591 (E_RNA) where: Base-Base interactions energy: -1493.528 where: short stacking energy: -587.584 Base-Backbone interact. energy: -0.889 local terms energy: -604.929197 where: bonds (distance) C4'-P energy: -105.002 bonds (distance) P-C4' energy: -102.936 flat angles C4'-P-C4' energy: -121.016 flat angles P-C4'-P energy: -84.835 tors. eta vs tors. theta energy: -191.140 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -2079.144285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2079.144285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.503166 (E_RNA) where: Base-Base interactions energy: -1460.581 where: short stacking energy: -600.111 Base-Backbone interact. energy: -0.393 local terms energy: -625.528688 where: bonds (distance) C4'-P energy: -106.538 bonds (distance) P-C4' energy: -110.313 flat angles C4'-P-C4' energy: -126.841 flat angles P-C4'-P energy: -91.295 tors. eta vs tors. theta energy: -190.542 Dist. restrs. and SS energy: 7.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -2033.297698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.297698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.467497 (E_RNA) where: Base-Base interactions energy: -1454.848 where: short stacking energy: -608.124 Base-Backbone interact. energy: 1.736 local terms energy: -584.355319 where: bonds (distance) C4'-P energy: -87.894 bonds (distance) P-C4' energy: -99.286 flat angles C4'-P-C4' energy: -123.346 flat angles P-C4'-P energy: -82.408 tors. eta vs tors. theta energy: -191.421 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: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -1990.438207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.438207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.358942 (E_RNA) where: Base-Base interactions energy: -1429.060 where: short stacking energy: -594.339 Base-Backbone interact. energy: -1.094 local terms energy: -566.204280 where: bonds (distance) C4'-P energy: -86.356 bonds (distance) P-C4' energy: -94.633 flat angles C4'-P-C4' energy: -117.748 flat angles P-C4'-P energy: -81.041 tors. eta vs tors. theta energy: -186.426 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -1930.842817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.842817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.599428 (E_RNA) where: Base-Base interactions energy: -1386.908 where: short stacking energy: -540.321 Base-Backbone interact. energy: -1.478 local terms energy: -547.213036 where: bonds (distance) C4'-P energy: -87.278 bonds (distance) P-C4' energy: -84.798 flat angles C4'-P-C4' energy: -108.123 flat angles P-C4'-P energy: -89.309 tors. eta vs tors. theta energy: -177.704 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: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1816.569899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1816.569899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.775019 (E_RNA) where: Base-Base interactions energy: -1297.565 where: short stacking energy: -522.084 Base-Backbone interact. energy: 0.139 local terms energy: -527.349243 where: bonds (distance) C4'-P energy: -104.924 bonds (distance) P-C4' energy: -77.523 flat angles C4'-P-C4' energy: -113.019 flat angles P-C4'-P energy: -69.803 tors. eta vs tors. theta energy: -162.080 Dist. restrs. and SS energy: 8.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1809.444053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.444053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.169595 (E_RNA) where: Base-Base interactions energy: -1268.760 where: short stacking energy: -513.785 Base-Backbone interact. energy: 0.741 local terms energy: -550.149947 where: bonds (distance) C4'-P energy: -101.475 bonds (distance) P-C4' energy: -85.867 flat angles C4'-P-C4' energy: -114.681 flat angles P-C4'-P energy: -75.948 tors. eta vs tors. theta energy: -172.178 Dist. restrs. and SS energy: 8.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -1769.200126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.200126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.486071 (E_RNA) where: Base-Base interactions energy: -1268.971 where: short stacking energy: -504.634 Base-Backbone interact. energy: -0.295 local terms energy: -506.220799 where: bonds (distance) C4'-P energy: -94.954 bonds (distance) P-C4' energy: -80.116 flat angles C4'-P-C4' energy: -106.183 flat angles P-C4'-P energy: -62.524 tors. eta vs tors. theta energy: -162.444 Dist. restrs. and SS energy: 6.286 (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: 399 Temperature: 1.300000 Total energy: -1700.113666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.113666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1712.476196 (E_RNA) where: Base-Base interactions energy: -1229.490 where: short stacking energy: -486.730 Base-Backbone interact. energy: 2.990 local terms energy: -485.976169 where: bonds (distance) C4'-P energy: -95.933 bonds (distance) P-C4' energy: -70.587 flat angles C4'-P-C4' energy: -101.636 flat angles P-C4'-P energy: -65.148 tors. eta vs tors. theta energy: -152.673 Dist. restrs. and SS energy: 12.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -1632.775933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.775933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.631899 (E_RNA) where: Base-Base interactions energy: -1163.606 where: short stacking energy: -479.504 Base-Backbone interact. energy: 0.560 local terms energy: -486.585731 where: bonds (distance) C4'-P energy: -95.847 bonds (distance) P-C4' energy: -80.991 flat angles C4'-P-C4' energy: -103.901 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -143.764 Dist. restrs. and SS energy: 16.856 (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: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -2125.158053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2125.158053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.869493 (E_RNA) where: Base-Base interactions energy: -1516.460 where: short stacking energy: -621.810 Base-Backbone interact. energy: 1.183 local terms energy: -617.592578 where: bonds (distance) C4'-P energy: -110.120 bonds (distance) P-C4' energy: -103.084 flat angles C4'-P-C4' energy: -127.496 flat angles P-C4'-P energy: -83.141 tors. eta vs tors. theta energy: -193.753 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: 2, replica: 5 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -2057.018693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.018693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.661321 (E_RNA) where: Base-Base interactions energy: -1472.949 where: short stacking energy: -610.394 Base-Backbone interact. energy: -1.306 local terms energy: -587.406871 where: bonds (distance) C4'-P energy: -90.122 bonds (distance) P-C4' energy: -104.943 flat angles C4'-P-C4' energy: -116.333 flat angles P-C4'-P energy: -90.925 tors. eta vs tors. theta energy: -185.084 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: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -2044.899884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.899884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.121956 (E_RNA) where: Base-Base interactions energy: -1446.243 where: short stacking energy: -603.149 Base-Backbone interact. energy: -0.970 local terms energy: -602.908974 where: bonds (distance) C4'-P energy: -115.072 bonds (distance) P-C4' energy: -94.687 flat angles C4'-P-C4' energy: -115.830 flat angles P-C4'-P energy: -87.701 tors. eta vs tors. theta energy: -189.619 Dist. restrs. and SS energy: 5.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1991.029526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.029526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1996.131636 (E_RNA) where: Base-Base interactions energy: -1414.915 where: short stacking energy: -584.874 Base-Backbone interact. energy: -1.273 local terms energy: -579.943324 where: bonds (distance) C4'-P energy: -92.611 bonds (distance) P-C4' energy: -100.507 flat angles C4'-P-C4' energy: -122.911 flat angles P-C4'-P energy: -81.427 tors. eta vs tors. theta energy: -182.488 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1943.666129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1943.666129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1948.716979 (E_RNA) where: Base-Base interactions energy: -1393.793 where: short stacking energy: -561.008 Base-Backbone interact. energy: -1.129 local terms energy: -553.794460 where: bonds (distance) C4'-P energy: -94.592 bonds (distance) P-C4' energy: -96.796 flat angles C4'-P-C4' energy: -113.346 flat angles P-C4'-P energy: -72.904 tors. eta vs tors. theta energy: -176.157 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: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -1867.950390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.950390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.416874 (E_RNA) where: Base-Base interactions energy: -1342.180 where: short stacking energy: -546.135 Base-Backbone interact. energy: 1.854 local terms energy: -539.090991 where: bonds (distance) C4'-P energy: -91.929 bonds (distance) P-C4' energy: -88.186 flat angles C4'-P-C4' energy: -109.227 flat angles P-C4'-P energy: -80.017 tors. eta vs tors. theta energy: -169.732 Dist. restrs. and SS energy: 11.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -1794.581882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.581882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1799.748668 (E_RNA) where: Base-Base interactions energy: -1273.466 where: short stacking energy: -515.232 Base-Backbone interact. energy: 2.478 local terms energy: -528.760838 where: bonds (distance) C4'-P energy: -77.843 bonds (distance) P-C4' energy: -101.507 flat angles C4'-P-C4' energy: -109.770 flat angles P-C4'-P energy: -75.691 tors. eta vs tors. theta energy: -163.949 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -1767.154737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1767.154737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1774.326994 (E_RNA) where: Base-Base interactions energy: -1279.101 where: short stacking energy: -510.547 Base-Backbone interact. energy: -1.003 local terms energy: -494.223160 where: bonds (distance) C4'-P energy: -73.771 bonds (distance) P-C4' energy: -80.082 flat angles C4'-P-C4' energy: -104.984 flat angles P-C4'-P energy: -80.717 tors. eta vs tors. theta energy: -154.669 Dist. restrs. and SS energy: 7.172 (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: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -1683.217780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.217780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.477284 (E_RNA) where: Base-Base interactions energy: -1185.263 where: short stacking energy: -466.233 Base-Backbone interact. energy: 1.308 local terms energy: -506.522313 where: bonds (distance) C4'-P energy: -91.341 bonds (distance) P-C4' energy: -79.238 flat angles C4'-P-C4' energy: -104.597 flat angles P-C4'-P energy: -75.734 tors. eta vs tors. theta energy: -155.612 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -1607.999595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1607.999595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.084240 (E_RNA) where: Base-Base interactions energy: -1170.171 where: short stacking energy: -454.068 Base-Backbone interact. energy: 0.235 local terms energy: -448.148758 where: bonds (distance) C4'-P energy: -75.766 bonds (distance) P-C4' energy: -80.979 flat angles C4'-P-C4' energy: -92.006 flat angles P-C4'-P energy: -53.368 tors. eta vs tors. theta energy: -146.030 Dist. restrs. and SS energy: 10.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -2103.256277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.256277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.412040 (E_RNA) where: Base-Base interactions energy: -1503.726 where: short stacking energy: -627.176 Base-Backbone interact. energy: -0.334 local terms energy: -605.352227 where: bonds (distance) C4'-P energy: -98.003 bonds (distance) P-C4' energy: -106.312 flat angles C4'-P-C4' energy: -126.242 flat angles P-C4'-P energy: -81.555 tors. eta vs tors. theta energy: -193.240 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -2051.439694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.439694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.208031 (E_RNA) where: Base-Base interactions energy: -1479.517 where: short stacking energy: -607.725 Base-Backbone interact. energy: -0.007 local terms energy: -575.684352 where: bonds (distance) C4'-P energy: -95.679 bonds (distance) P-C4' energy: -86.593 flat angles C4'-P-C4' energy: -122.720 flat angles P-C4'-P energy: -82.801 tors. eta vs tors. theta energy: -187.892 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: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -2020.819096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.819096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2024.973381 (E_RNA) where: Base-Base interactions energy: -1456.950 where: short stacking energy: -603.520 Base-Backbone interact. energy: -0.474 local terms energy: -567.549596 where: bonds (distance) C4'-P energy: -95.636 bonds (distance) P-C4' energy: -93.096 flat angles C4'-P-C4' energy: -117.891 flat angles P-C4'-P energy: -75.760 tors. eta vs tors. theta energy: -185.166 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: 4, replica: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1991.444074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1991.444074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1998.787256 (E_RNA) where: Base-Base interactions energy: -1396.083 where: short stacking energy: -574.244 Base-Backbone interact. energy: -2.004 local terms energy: -600.699654 where: bonds (distance) C4'-P energy: -105.031 bonds (distance) P-C4' energy: -94.395 flat angles C4'-P-C4' energy: -123.448 flat angles P-C4'-P energy: -88.465 tors. eta vs tors. theta energy: -189.361 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1934.425813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1934.425813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1941.335789 (E_RNA) where: Base-Base interactions energy: -1390.267 where: short stacking energy: -554.325 Base-Backbone interact. energy: 0.671 local terms energy: -551.740536 where: bonds (distance) C4'-P energy: -87.646 bonds (distance) P-C4' energy: -90.750 flat angles C4'-P-C4' energy: -110.970 flat angles P-C4'-P energy: -82.176 tors. eta vs tors. theta energy: -180.198 Dist. restrs. and SS energy: 6.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -1830.198104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.198104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1838.251305 (E_RNA) where: Base-Base interactions energy: -1314.365 where: short stacking energy: -540.240 Base-Backbone interact. energy: -1.202 local terms energy: -522.684050 where: bonds (distance) C4'-P energy: -85.527 bonds (distance) P-C4' energy: -101.842 flat angles C4'-P-C4' energy: -97.765 flat angles P-C4'-P energy: -69.294 tors. eta vs tors. theta energy: -168.257 Dist. restrs. and SS energy: 8.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -1777.261011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.261011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.766274 (E_RNA) where: Base-Base interactions energy: -1264.934 where: short stacking energy: -521.418 Base-Backbone interact. energy: 0.319 local terms energy: -523.151763 where: bonds (distance) C4'-P energy: -83.467 bonds (distance) P-C4' energy: -88.991 flat angles C4'-P-C4' energy: -118.836 flat angles P-C4'-P energy: -70.845 tors. eta vs tors. theta energy: -161.012 Dist. restrs. and SS energy: 10.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -1761.459877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.459877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1771.778823 (E_RNA) where: Base-Base interactions energy: -1252.775 where: short stacking energy: -510.479 Base-Backbone interact. energy: -1.388 local terms energy: -517.616203 where: bonds (distance) C4'-P energy: -103.541 bonds (distance) P-C4' energy: -69.426 flat angles C4'-P-C4' energy: -117.873 flat angles P-C4'-P energy: -69.341 tors. eta vs tors. theta energy: -157.436 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -1663.984530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.984530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1675.194436 (E_RNA) where: Base-Base interactions energy: -1211.439 where: short stacking energy: -478.162 Base-Backbone interact. energy: 1.708 local terms energy: -465.463407 where: bonds (distance) C4'-P energy: -72.840 bonds (distance) P-C4' energy: -81.425 flat angles C4'-P-C4' energy: -105.290 flat angles P-C4'-P energy: -60.101 tors. eta vs tors. theta energy: -145.807 Dist. restrs. and SS energy: 11.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -1634.868311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1634.868311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1645.865364 (E_RNA) where: Base-Base interactions energy: -1192.981 where: short stacking energy: -468.006 Base-Backbone interact. energy: 5.470 local terms energy: -458.354368 where: bonds (distance) C4'-P energy: -81.657 bonds (distance) P-C4' energy: -88.985 flat angles C4'-P-C4' energy: -95.702 flat angles P-C4'-P energy: -51.848 tors. eta vs tors. theta energy: -140.163 Dist. restrs. and SS energy: 10.997 (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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -2103.215860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.215860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.832254 (E_RNA) where: Base-Base interactions energy: -1506.062 where: short stacking energy: -603.425 Base-Backbone interact. energy: -2.566 local terms energy: -599.204839 where: bonds (distance) C4'-P energy: -105.763 bonds (distance) P-C4' energy: -92.868 flat angles C4'-P-C4' energy: -123.411 flat angles P-C4'-P energy: -88.549 tors. eta vs tors. theta energy: -188.615 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -2053.703751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.703751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.053489 (E_RNA) where: Base-Base interactions energy: -1464.062 where: short stacking energy: -594.379 Base-Backbone interact. energy: -0.789 local terms energy: -593.202797 where: bonds (distance) C4'-P energy: -101.470 bonds (distance) P-C4' energy: -105.427 flat angles C4'-P-C4' energy: -111.580 flat angles P-C4'-P energy: -88.751 tors. eta vs tors. theta energy: -185.975 Dist. restrs. and SS energy: 4.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -2047.832975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2047.832975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.213788 (E_RNA) where: Base-Base interactions energy: -1458.039 where: short stacking energy: -599.807 Base-Backbone interact. energy: -0.330 local terms energy: -595.843962 where: bonds (distance) C4'-P energy: -96.693 bonds (distance) P-C4' energy: -97.753 flat angles C4'-P-C4' energy: -125.680 flat angles P-C4'-P energy: -84.284 tors. eta vs tors. theta energy: -191.435 Dist. restrs. and SS energy: 6.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1999.926246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.926246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.858160 (E_RNA) where: Base-Base interactions energy: -1429.493 where: short stacking energy: -577.437 Base-Backbone interact. energy: -0.884 local terms energy: -576.480913 where: bonds (distance) C4'-P energy: -96.836 bonds (distance) P-C4' energy: -98.547 flat angles C4'-P-C4' energy: -114.325 flat angles P-C4'-P energy: -79.442 tors. eta vs tors. theta energy: -187.330 Dist. restrs. and SS energy: 6.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -1930.065730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.065730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.632534 (E_RNA) where: Base-Base interactions energy: -1395.635 where: short stacking energy: -573.973 Base-Backbone interact. energy: -1.197 local terms energy: -537.800869 where: bonds (distance) C4'-P energy: -85.098 bonds (distance) P-C4' energy: -77.633 flat angles C4'-P-C4' energy: -119.561 flat angles P-C4'-P energy: -80.061 tors. eta vs tors. theta energy: -175.446 Dist. restrs. and SS energy: 4.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1860.639071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.639071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.818972 (E_RNA) where: Base-Base interactions energy: -1320.025 where: short stacking energy: -548.914 Base-Backbone interact. energy: -2.185 local terms energy: -546.609260 where: bonds (distance) C4'-P energy: -90.642 bonds (distance) P-C4' energy: -93.751 flat angles C4'-P-C4' energy: -107.935 flat angles P-C4'-P energy: -83.382 tors. eta vs tors. theta energy: -170.899 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -1784.863541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.863541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1792.690224 (E_RNA) where: Base-Base interactions energy: -1262.531 where: short stacking energy: -504.134 Base-Backbone interact. energy: -0.977 local terms energy: -529.182181 where: bonds (distance) C4'-P energy: -83.669 bonds (distance) P-C4' energy: -101.877 flat angles C4'-P-C4' energy: -111.854 flat angles P-C4'-P energy: -71.685 tors. eta vs tors. theta energy: -160.096 Dist. restrs. and SS energy: 7.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -1750.614385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1750.614385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.722116 (E_RNA) where: Base-Base interactions energy: -1258.236 where: short stacking energy: -496.080 Base-Backbone interact. energy: -1.698 local terms energy: -495.787907 where: bonds (distance) C4'-P energy: -78.039 bonds (distance) P-C4' energy: -86.953 flat angles C4'-P-C4' energy: -105.700 flat angles P-C4'-P energy: -73.840 tors. eta vs tors. theta energy: -151.257 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -1709.998078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1709.998078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.165844 (E_RNA) where: Base-Base interactions energy: -1262.336 where: short stacking energy: -495.509 Base-Backbone interact. energy: -0.694 local terms energy: -455.136214 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -73.591 flat angles C4'-P-C4' energy: -99.241 flat angles P-C4'-P energy: -59.775 tors. eta vs tors. theta energy: -159.960 Dist. restrs. and SS energy: 8.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -1609.003337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.003337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1618.975692 (E_RNA) where: Base-Base interactions energy: -1158.939 where: short stacking energy: -446.299 Base-Backbone interact. energy: -0.980 local terms energy: -459.057176 where: bonds (distance) C4'-P energy: -85.270 bonds (distance) P-C4' energy: -91.502 flat angles C4'-P-C4' energy: -92.714 flat angles P-C4'-P energy: -57.949 tors. eta vs tors. theta energy: -131.623 Dist. restrs. and SS energy: 9.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -2097.789025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.789025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.318210 (E_RNA) where: Base-Base interactions energy: -1491.470 where: short stacking energy: -594.848 Base-Backbone interact. energy: -0.848 local terms energy: -611.000224 where: bonds (distance) C4'-P energy: -101.910 bonds (distance) P-C4' energy: -102.893 flat angles C4'-P-C4' energy: -124.207 flat angles P-C4'-P energy: -89.294 tors. eta vs tors. theta energy: -192.697 Dist. restrs. and SS energy: 5.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -2076.995952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.995952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.457769 (E_RNA) where: Base-Base interactions energy: -1463.446 where: short stacking energy: -609.389 Base-Backbone interact. energy: -0.837 local terms energy: -616.174614 where: bonds (distance) C4'-P energy: -97.765 bonds (distance) P-C4' energy: -112.202 flat angles C4'-P-C4' energy: -124.244 flat angles P-C4'-P energy: -87.446 tors. eta vs tors. theta energy: -194.518 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: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -2023.549260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.549260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2027.770308 (E_RNA) where: Base-Base interactions energy: -1433.792 where: short stacking energy: -579.888 Base-Backbone interact. energy: -1.294 local terms energy: -592.684090 where: bonds (distance) C4'-P energy: -98.390 bonds (distance) P-C4' energy: -96.956 flat angles C4'-P-C4' energy: -122.905 flat angles P-C4'-P energy: -84.026 tors. eta vs tors. theta energy: -190.406 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -2000.789354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.789354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.931577 (E_RNA) where: Base-Base interactions energy: -1427.825 where: short stacking energy: -609.278 Base-Backbone interact. energy: -1.576 local terms energy: -577.531117 where: bonds (distance) C4'-P energy: -84.214 bonds (distance) P-C4' energy: -94.174 flat angles C4'-P-C4' energy: -121.033 flat angles P-C4'-P energy: -83.088 tors. eta vs tors. theta energy: -195.022 Dist. restrs. and SS energy: 6.142 (S_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: 403 Temperature: 1.100000 Total energy: -1912.844945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1912.844945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1918.139876 (E_RNA) where: Base-Base interactions energy: -1374.517 where: short stacking energy: -546.470 Base-Backbone interact. energy: -0.165 local terms energy: -543.458488 where: bonds (distance) C4'-P energy: -76.386 bonds (distance) P-C4' energy: -92.242 flat angles C4'-P-C4' energy: -125.155 flat angles P-C4'-P energy: -73.617 tors. eta vs tors. theta energy: -176.058 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: 6, replica: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1856.271661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1856.271661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1860.993631 (E_RNA) where: Base-Base interactions energy: -1309.791 where: short stacking energy: -526.315 Base-Backbone interact. energy: 1.472 local terms energy: -552.674620 where: bonds (distance) C4'-P energy: -90.364 bonds (distance) P-C4' energy: -102.359 flat angles C4'-P-C4' energy: -105.947 flat angles P-C4'-P energy: -78.267 tors. eta vs tors. theta energy: -175.737 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -1838.626582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.626582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.841587 (E_RNA) where: Base-Base interactions energy: -1288.952 where: short stacking energy: -511.836 Base-Backbone interact. energy: 0.857 local terms energy: -554.746300 where: bonds (distance) C4'-P energy: -90.859 bonds (distance) P-C4' energy: -99.434 flat angles C4'-P-C4' energy: -119.963 flat angles P-C4'-P energy: -73.924 tors. eta vs tors. theta energy: -170.567 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: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -1727.517149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.517149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.036490 (E_RNA) where: Base-Base interactions energy: -1255.830 where: short stacking energy: -519.104 Base-Backbone interact. energy: -0.176 local terms energy: -478.030446 where: bonds (distance) C4'-P energy: -77.672 bonds (distance) P-C4' energy: -79.340 flat angles C4'-P-C4' energy: -97.565 flat angles P-C4'-P energy: -67.576 tors. eta vs tors. theta energy: -155.878 Dist. restrs. and SS energy: 6.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -1720.736745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.736745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1729.720796 (E_RNA) where: Base-Base interactions energy: -1239.354 where: short stacking energy: -492.705 Base-Backbone interact. energy: -1.498 local terms energy: -488.869216 where: bonds (distance) C4'-P energy: -87.934 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -111.096 flat angles P-C4'-P energy: -67.391 tors. eta vs tors. theta energy: -157.332 Dist. restrs. and SS energy: 8.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -1642.435838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1642.435838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.210235 (E_RNA) where: Base-Base interactions energy: -1184.531 where: short stacking energy: -474.720 Base-Backbone interact. energy: -0.323 local terms energy: -472.356369 where: bonds (distance) C4'-P energy: -76.623 bonds (distance) P-C4' energy: -76.190 flat angles C4'-P-C4' energy: -104.372 flat angles P-C4'-P energy: -62.224 tors. eta vs tors. theta energy: -152.947 Dist. restrs. and SS energy: 14.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -2104.597943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2104.597943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2108.849474 (E_RNA) where: Base-Base interactions energy: -1494.700 where: short stacking energy: -605.424 Base-Backbone interact. energy: -1.200 local terms energy: -612.949548 where: bonds (distance) C4'-P energy: -116.094 bonds (distance) P-C4' energy: -108.109 flat angles C4'-P-C4' energy: -122.833 flat angles P-C4'-P energy: -82.904 tors. eta vs tors. theta energy: -183.010 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -2067.585317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.585317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2071.543900 (E_RNA) where: Base-Base interactions energy: -1462.960 where: short stacking energy: -598.363 Base-Backbone interact. energy: 0.607 local terms energy: -609.190111 where: bonds (distance) C4'-P energy: -110.982 bonds (distance) P-C4' energy: -96.809 flat angles C4'-P-C4' energy: -129.915 flat angles P-C4'-P energy: -81.934 tors. eta vs tors. theta energy: -189.550 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -2051.356203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2051.356203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2055.437354 (E_RNA) where: Base-Base interactions energy: -1468.396 where: short stacking energy: -609.127 Base-Backbone interact. energy: 0.179 local terms energy: -587.220445 where: bonds (distance) C4'-P energy: -100.249 bonds (distance) P-C4' energy: -99.744 flat angles C4'-P-C4' energy: -123.005 flat angles P-C4'-P energy: -74.736 tors. eta vs tors. theta energy: -189.486 Dist. restrs. and SS energy: 4.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1970.021064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.021064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.927830 (E_RNA) where: Base-Base interactions energy: -1395.234 where: short stacking energy: -574.865 Base-Backbone interact. energy: 1.140 local terms energy: -581.833565 where: bonds (distance) C4'-P energy: -96.413 bonds (distance) P-C4' energy: -94.929 flat angles C4'-P-C4' energy: -119.822 flat angles P-C4'-P energy: -85.416 tors. eta vs tors. theta energy: -185.253 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1949.973357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.973357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1955.320047 (E_RNA) where: Base-Base interactions energy: -1387.930 where: short stacking energy: -567.118 Base-Backbone interact. energy: -0.006 local terms energy: -567.383899 where: bonds (distance) C4'-P energy: -82.380 bonds (distance) P-C4' energy: -105.205 flat angles C4'-P-C4' energy: -121.835 flat angles P-C4'-P energy: -76.984 tors. eta vs tors. theta energy: -180.980 Dist. restrs. and SS energy: 5.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1898.582942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1898.582942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.600097 (E_RNA) where: Base-Base interactions energy: -1354.756 where: short stacking energy: -560.304 Base-Backbone interact. energy: -1.712 local terms energy: -548.132055 where: bonds (distance) C4'-P energy: -82.223 bonds (distance) P-C4' energy: -83.220 flat angles C4'-P-C4' energy: -121.171 flat angles P-C4'-P energy: -83.923 tors. eta vs tors. theta energy: -177.594 Dist. restrs. and SS energy: 6.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -1802.925250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1802.925250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1811.467404 (E_RNA) where: Base-Base interactions energy: -1289.262 where: short stacking energy: -534.809 Base-Backbone interact. energy: 1.304 local terms energy: -523.509467 where: bonds (distance) C4'-P energy: -96.729 bonds (distance) P-C4' energy: -73.540 flat angles C4'-P-C4' energy: -117.599 flat angles P-C4'-P energy: -73.481 tors. eta vs tors. theta energy: -162.160 Dist. restrs. and SS energy: 8.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -1780.682989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.682989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.544954 (E_RNA) where: Base-Base interactions energy: -1288.312 where: short stacking energy: -512.327 Base-Backbone interact. energy: -1.204 local terms energy: -500.028906 where: bonds (distance) C4'-P energy: -76.994 bonds (distance) P-C4' energy: -74.914 flat angles C4'-P-C4' energy: -107.630 flat angles P-C4'-P energy: -85.196 tors. eta vs tors. theta energy: -155.295 Dist. restrs. and SS energy: 8.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -1668.984742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1668.984742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.934955 (E_RNA) where: Base-Base interactions energy: -1216.578 where: short stacking energy: -472.010 Base-Backbone interact. energy: 0.101 local terms energy: -464.457603 where: bonds (distance) C4'-P energy: -77.525 bonds (distance) P-C4' energy: -85.948 flat angles C4'-P-C4' energy: -90.877 flat angles P-C4'-P energy: -58.628 tors. eta vs tors. theta energy: -151.479 Dist. restrs. and SS energy: 11.950 (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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -1674.199855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.199855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1682.783015 (E_RNA) where: Base-Base interactions energy: -1228.589 where: short stacking energy: -487.425 Base-Backbone interact. energy: 0.596 local terms energy: -454.790687 where: bonds (distance) C4'-P energy: -54.086 bonds (distance) P-C4' energy: -74.120 flat angles C4'-P-C4' energy: -99.355 flat angles P-C4'-P energy: -70.610 tors. eta vs tors. theta energy: -156.619 Dist. restrs. and SS energy: 8.583 (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: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -2117.478720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2117.478720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.884157 (E_RNA) where: Base-Base interactions energy: -1514.198 where: short stacking energy: -607.683 Base-Backbone interact. energy: -2.091 local terms energy: -606.595290 where: bonds (distance) C4'-P energy: -98.825 bonds (distance) P-C4' energy: -108.283 flat angles C4'-P-C4' energy: -123.107 flat angles P-C4'-P energy: -89.825 tors. eta vs tors. theta energy: -186.556 Dist. restrs. and SS energy: 5.405 (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: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -2071.474207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2071.474207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2075.020136 (E_RNA) where: Base-Base interactions energy: -1460.316 where: short stacking energy: -606.900 Base-Backbone interact. energy: -1.566 local terms energy: -613.138052 where: bonds (distance) C4'-P energy: -101.149 bonds (distance) P-C4' energy: -99.563 flat angles C4'-P-C4' energy: -125.186 flat angles P-C4'-P energy: -91.800 tors. eta vs tors. theta energy: -195.441 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -2028.159349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.159349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2032.193181 (E_RNA) where: Base-Base interactions energy: -1454.185 where: short stacking energy: -602.747 Base-Backbone interact. energy: -0.933 local terms energy: -577.074754 where: bonds (distance) C4'-P energy: -81.853 bonds (distance) P-C4' energy: -91.790 flat angles C4'-P-C4' energy: -126.323 flat angles P-C4'-P energy: -89.844 tors. eta vs tors. theta energy: -187.265 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1981.928559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.928559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1986.874778 (E_RNA) where: Base-Base interactions energy: -1400.233 where: short stacking energy: -573.612 Base-Backbone interact. energy: -0.767 local terms energy: -585.874571 where: bonds (distance) C4'-P energy: -101.014 bonds (distance) P-C4' energy: -102.070 flat angles C4'-P-C4' energy: -115.308 flat angles P-C4'-P energy: -85.207 tors. eta vs tors. theta energy: -182.275 Dist. restrs. and SS energy: 4.946 (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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1958.420636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.420636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1962.184829 (E_RNA) where: Base-Base interactions energy: -1384.814 where: short stacking energy: -553.854 Base-Backbone interact. energy: -0.334 local terms energy: -577.036648 where: bonds (distance) C4'-P energy: -92.762 bonds (distance) P-C4' energy: -95.226 flat angles C4'-P-C4' energy: -115.490 flat angles P-C4'-P energy: -90.986 tors. eta vs tors. theta energy: -182.573 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: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1903.645743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1903.645743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1908.416710 (E_RNA) where: Base-Base interactions energy: -1346.408 where: short stacking energy: -559.672 Base-Backbone interact. energy: -0.434 local terms energy: -561.574736 where: bonds (distance) C4'-P energy: -93.986 bonds (distance) P-C4' energy: -99.121 flat angles C4'-P-C4' energy: -120.817 flat angles P-C4'-P energy: -73.109 tors. eta vs tors. theta energy: -174.542 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: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1826.230467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1826.230467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.872356 (E_RNA) where: Base-Base interactions energy: -1309.087 where: short stacking energy: -530.895 Base-Backbone interact. energy: -0.865 local terms energy: -521.920549 where: bonds (distance) C4'-P energy: -84.891 bonds (distance) P-C4' energy: -82.929 flat angles C4'-P-C4' energy: -116.504 flat angles P-C4'-P energy: -66.985 tors. eta vs tors. theta energy: -170.611 Dist. restrs. and SS energy: 5.642 (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: 405 Temperature: 1.250000 Total energy: -1743.755786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.755786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.789220 (E_RNA) where: Base-Base interactions energy: -1242.508 where: short stacking energy: -491.861 Base-Backbone interact. energy: -0.735 local terms energy: -508.545444 where: bonds (distance) C4'-P energy: -90.035 bonds (distance) P-C4' energy: -91.937 flat angles C4'-P-C4' energy: -114.666 flat angles P-C4'-P energy: -63.054 tors. eta vs tors. theta energy: -148.853 Dist. restrs. and SS energy: 8.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -1666.235536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.235536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1680.141536 (E_RNA) where: Base-Base interactions energy: -1224.512 where: short stacking energy: -486.737 Base-Backbone interact. energy: -1.674 local terms energy: -453.955426 where: bonds (distance) C4'-P energy: -74.195 bonds (distance) P-C4' energy: -77.642 flat angles C4'-P-C4' energy: -95.458 flat angles P-C4'-P energy: -62.468 tors. eta vs tors. theta energy: -144.192 Dist. restrs. and SS energy: 13.906 (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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -1663.350451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1663.350451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.396841 (E_RNA) where: Base-Base interactions energy: -1180.340 where: short stacking energy: -472.605 Base-Backbone interact. energy: -0.820 local terms energy: -495.236640 where: bonds (distance) C4'-P energy: -83.808 bonds (distance) P-C4' energy: -95.821 flat angles C4'-P-C4' energy: -107.277 flat angles P-C4'-P energy: -63.383 tors. eta vs tors. theta energy: -144.947 Dist. restrs. and SS energy: 13.046 (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: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -2112.494346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.494346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.219361 (E_RNA) where: Base-Base interactions energy: -1496.630 where: short stacking energy: -611.879 Base-Backbone interact. energy: -0.734 local terms energy: -619.854822 where: bonds (distance) C4'-P energy: -116.539 bonds (distance) P-C4' energy: -105.317 flat angles C4'-P-C4' energy: -120.660 flat angles P-C4'-P energy: -87.647 tors. eta vs tors. theta energy: -189.694 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -2072.308246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.308246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2076.858778 (E_RNA) where: Base-Base interactions energy: -1461.260 where: short stacking energy: -604.892 Base-Backbone interact. energy: -0.904 local terms energy: -614.695054 where: bonds (distance) C4'-P energy: -98.742 bonds (distance) P-C4' energy: -100.971 flat angles C4'-P-C4' energy: -129.356 flat angles P-C4'-P energy: -94.803 tors. eta vs tors. theta energy: -190.823 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: 3, replica: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -2040.900474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2040.900474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.504992 (E_RNA) where: Base-Base interactions energy: -1436.157 where: short stacking energy: -605.615 Base-Backbone interact. energy: -0.625 local terms energy: -608.723259 where: bonds (distance) C4'-P energy: -94.211 bonds (distance) P-C4' energy: -119.176 flat angles C4'-P-C4' energy: -122.976 flat angles P-C4'-P energy: -78.195 tors. eta vs tors. theta energy: -194.166 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1969.462312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.462312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1973.665578 (E_RNA) where: Base-Base interactions energy: -1387.347 where: short stacking energy: -577.618 Base-Backbone interact. energy: 0.107 local terms energy: -586.426381 where: bonds (distance) C4'-P energy: -93.594 bonds (distance) P-C4' energy: -101.375 flat angles C4'-P-C4' energy: -122.997 flat angles P-C4'-P energy: -82.732 tors. eta vs tors. theta energy: -185.728 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1952.000991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1952.000991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.330660 (E_RNA) where: Base-Base interactions energy: -1408.273 where: short stacking energy: -580.809 Base-Backbone interact. energy: -0.279 local terms energy: -547.778224 where: bonds (distance) C4'-P energy: -87.963 bonds (distance) P-C4' energy: -84.544 flat angles C4'-P-C4' energy: -114.111 flat angles P-C4'-P energy: -81.863 tors. eta vs tors. theta energy: -179.296 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: 6, replica: 2 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1867.414060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1867.414060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.426676 (E_RNA) where: Base-Base interactions energy: -1320.764 where: short stacking energy: -555.881 Base-Backbone interact. energy: -0.520 local terms energy: -552.142522 where: bonds (distance) C4'-P energy: -92.242 bonds (distance) P-C4' energy: -101.281 flat angles C4'-P-C4' energy: -111.226 flat angles P-C4'-P energy: -66.480 tors. eta vs tors. theta energy: -180.913 Dist. restrs. and SS energy: 6.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -1814.633018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1814.633018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1820.963719 (E_RNA) where: Base-Base interactions energy: -1293.930 where: short stacking energy: -509.198 Base-Backbone interact. energy: -0.343 local terms energy: -526.691019 where: bonds (distance) C4'-P energy: -93.198 bonds (distance) P-C4' energy: -103.304 flat angles C4'-P-C4' energy: -103.293 flat angles P-C4'-P energy: -65.106 tors. eta vs tors. theta energy: -161.790 Dist. restrs. and SS energy: 6.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -1797.871851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.871851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1802.932140 (E_RNA) where: Base-Base interactions energy: -1274.847 where: short stacking energy: -521.834 Base-Backbone interact. energy: 4.875 local terms energy: -532.959568 where: bonds (distance) C4'-P energy: -91.788 bonds (distance) P-C4' energy: -93.600 flat angles C4'-P-C4' energy: -113.567 flat angles P-C4'-P energy: -74.093 tors. eta vs tors. theta energy: -159.912 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -1673.756721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1673.756721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.593558 (E_RNA) where: Base-Base interactions energy: -1211.584 where: short stacking energy: -487.759 Base-Backbone interact. energy: -0.213 local terms energy: -467.795648 where: bonds (distance) C4'-P energy: -76.637 bonds (distance) P-C4' energy: -83.443 flat angles C4'-P-C4' energy: -96.454 flat angles P-C4'-P energy: -55.724 tors. eta vs tors. theta energy: -155.537 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: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -1744.313204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1744.313204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1752.281927 (E_RNA) where: Base-Base interactions energy: -1237.601 where: short stacking energy: -510.671 Base-Backbone interact. energy: -0.691 local terms energy: -513.989980 where: bonds (distance) C4'-P energy: -82.469 bonds (distance) P-C4' energy: -81.953 flat angles C4'-P-C4' energy: -108.855 flat angles P-C4'-P energy: -83.598 tors. eta vs tors. theta energy: -157.114 Dist. restrs. and SS energy: 7.969 (S_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: -2115.173312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.173312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2123.872366 (E_RNA) where: Base-Base interactions energy: -1498.759 where: short stacking energy: -610.086 Base-Backbone interact. energy: 0.979 local terms energy: -626.092198 where: bonds (distance) C4'-P energy: -105.216 bonds (distance) P-C4' energy: -108.857 flat angles C4'-P-C4' energy: -121.587 flat angles P-C4'-P energy: -89.437 tors. eta vs tors. theta energy: -200.996 Dist. restrs. and SS energy: 8.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -2073.962573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.962573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2078.954147 (E_RNA) where: Base-Base interactions energy: -1472.366 where: short stacking energy: -600.862 Base-Backbone interact. energy: -0.463 local terms energy: -606.124747 where: bonds (distance) C4'-P energy: -103.683 bonds (distance) P-C4' energy: -101.218 flat angles C4'-P-C4' energy: -125.500 flat angles P-C4'-P energy: -90.792 tors. eta vs tors. theta energy: -184.933 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -2056.438748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2056.438748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2061.240517 (E_RNA) where: Base-Base interactions energy: -1471.706 where: short stacking energy: -600.194 Base-Backbone interact. energy: 2.651 local terms energy: -592.184839 where: bonds (distance) C4'-P energy: -99.035 bonds (distance) P-C4' energy: -104.436 flat angles C4'-P-C4' energy: -126.862 flat angles P-C4'-P energy: -76.885 tors. eta vs tors. theta energy: -184.966 Dist. restrs. and SS energy: 4.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -1972.659499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.659499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.143127 (E_RNA) where: Base-Base interactions energy: -1405.704 where: short stacking energy: -589.494 Base-Backbone interact. energy: -1.240 local terms energy: -573.199154 where: bonds (distance) C4'-P energy: -100.357 bonds (distance) P-C4' energy: -92.719 flat angles C4'-P-C4' energy: -117.393 flat angles P-C4'-P energy: -79.834 tors. eta vs tors. theta energy: -182.897 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1955.423333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1955.423333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1960.139286 (E_RNA) where: Base-Base interactions energy: -1396.032 where: short stacking energy: -584.781 Base-Backbone interact. energy: -3.263 local terms energy: -560.844274 where: bonds (distance) C4'-P energy: -87.286 bonds (distance) P-C4' energy: -92.207 flat angles C4'-P-C4' energy: -118.254 flat angles P-C4'-P energy: -75.752 tors. eta vs tors. theta energy: -187.345 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: 6, replica: 2 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1897.736549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1897.736549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1903.092996 (E_RNA) where: Base-Base interactions energy: -1345.769 where: short stacking energy: -556.205 Base-Backbone interact. energy: -1.062 local terms energy: -556.262443 where: bonds (distance) C4'-P energy: -104.929 bonds (distance) P-C4' energy: -91.246 flat angles C4'-P-C4' energy: -101.350 flat angles P-C4'-P energy: -78.730 tors. eta vs tors. theta energy: -180.008 Dist. restrs. and SS energy: 5.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -1817.799883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1817.799883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1822.151511 (E_RNA) where: Base-Base interactions energy: -1312.755 where: short stacking energy: -521.554 Base-Backbone interact. energy: -1.408 local terms energy: -507.988590 where: bonds (distance) C4'-P energy: -83.737 bonds (distance) P-C4' energy: -87.312 flat angles C4'-P-C4' energy: -103.577 flat angles P-C4'-P energy: -69.455 tors. eta vs tors. theta energy: -163.908 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -1759.918505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1759.918505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.026567 (E_RNA) where: Base-Base interactions energy: -1259.286 where: short stacking energy: -510.216 Base-Backbone interact. energy: -0.426 local terms energy: -507.315305 where: bonds (distance) C4'-P energy: -90.792 bonds (distance) P-C4' energy: -93.967 flat angles C4'-P-C4' energy: -108.709 flat angles P-C4'-P energy: -56.612 tors. eta vs tors. theta energy: -157.235 Dist. restrs. and SS energy: 7.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -1683.842946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1683.842946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1692.303893 (E_RNA) where: Base-Base interactions energy: -1206.561 where: short stacking energy: -478.955 Base-Backbone interact. energy: -0.803 local terms energy: -484.939147 where: bonds (distance) C4'-P energy: -75.653 bonds (distance) P-C4' energy: -87.903 flat angles C4'-P-C4' energy: -99.960 flat angles P-C4'-P energy: -72.805 tors. eta vs tors. theta energy: -148.619 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -1644.822347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1644.822347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1654.758193 (E_RNA) where: Base-Base interactions energy: -1194.161 where: short stacking energy: -482.829 Base-Backbone interact. energy: 1.116 local terms energy: -461.712780 where: bonds (distance) C4'-P energy: -74.033 bonds (distance) P-C4' energy: -84.758 flat angles C4'-P-C4' energy: -88.210 flat angles P-C4'-P energy: -66.841 tors. eta vs tors. theta energy: -147.869 Dist. restrs. and SS energy: 9.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -2110.895729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.895729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.459164 (E_RNA) where: Base-Base interactions energy: -1494.664 where: short stacking energy: -620.316 Base-Backbone interact. energy: -0.918 local terms energy: -620.877065 where: bonds (distance) C4'-P energy: -104.521 bonds (distance) P-C4' energy: -97.230 flat angles C4'-P-C4' energy: -132.012 flat angles P-C4'-P energy: -91.745 tors. eta vs tors. theta energy: -195.368 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -2089.236798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.236798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.518386 (E_RNA) where: Base-Base interactions energy: -1498.016 where: short stacking energy: -615.821 Base-Backbone interact. energy: -1.021 local terms energy: -594.481881 where: bonds (distance) C4'-P energy: -85.527 bonds (distance) P-C4' energy: -95.918 flat angles C4'-P-C4' energy: -128.149 flat angles P-C4'-P energy: -86.328 tors. eta vs tors. theta energy: -198.561 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: 3, replica: 5 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -2044.065360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.065360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2048.444856 (E_RNA) where: Base-Base interactions energy: -1470.698 where: short stacking energy: -613.007 Base-Backbone interact. energy: -1.186 local terms energy: -576.560725 where: bonds (distance) C4'-P energy: -92.669 bonds (distance) P-C4' energy: -96.523 flat angles C4'-P-C4' energy: -115.128 flat angles P-C4'-P energy: -82.450 tors. eta vs tors. theta energy: -189.791 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1979.856268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1979.856268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.817657 (E_RNA) where: Base-Base interactions energy: -1409.736 where: short stacking energy: -586.401 Base-Backbone interact. energy: -1.275 local terms energy: -573.806210 where: bonds (distance) C4'-P energy: -94.517 bonds (distance) P-C4' energy: -101.853 flat angles C4'-P-C4' energy: -119.897 flat angles P-C4'-P energy: -77.608 tors. eta vs tors. theta energy: -179.931 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1945.160019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.160019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.282602 (E_RNA) where: Base-Base interactions energy: -1395.181 where: short stacking energy: -574.944 Base-Backbone interact. energy: 0.297 local terms energy: -555.398717 where: bonds (distance) C4'-P energy: -84.575 bonds (distance) P-C4' energy: -97.623 flat angles C4'-P-C4' energy: -122.243 flat angles P-C4'-P energy: -67.504 tors. eta vs tors. theta energy: -183.454 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1889.820495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.820495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1898.711863 (E_RNA) where: Base-Base interactions energy: -1359.111 where: short stacking energy: -554.434 Base-Backbone interact. energy: -0.226 local terms energy: -539.375336 where: bonds (distance) C4'-P energy: -91.682 bonds (distance) P-C4' energy: -88.898 flat angles C4'-P-C4' energy: -119.198 flat angles P-C4'-P energy: -69.432 tors. eta vs tors. theta energy: -170.166 Dist. restrs. and SS energy: 8.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -1798.338714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1798.338714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1804.646458 (E_RNA) where: Base-Base interactions energy: -1280.681 where: short stacking energy: -512.715 Base-Backbone interact. energy: -0.113 local terms energy: -523.852558 where: bonds (distance) C4'-P energy: -96.339 bonds (distance) P-C4' energy: -92.129 flat angles C4'-P-C4' energy: -103.983 flat angles P-C4'-P energy: -72.617 tors. eta vs tors. theta energy: -158.785 Dist. restrs. and SS energy: 6.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -1751.713096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.713096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1758.125969 (E_RNA) where: Base-Base interactions energy: -1283.026 where: short stacking energy: -525.814 Base-Backbone interact. energy: -0.461 local terms energy: -474.638985 where: bonds (distance) C4'-P energy: -81.115 bonds (distance) P-C4' energy: -70.923 flat angles C4'-P-C4' energy: -96.367 flat angles P-C4'-P energy: -68.608 tors. eta vs tors. theta energy: -157.625 Dist. restrs. and SS energy: 6.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -1704.446276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.446276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1710.211482 (E_RNA) where: Base-Base interactions energy: -1232.497 where: short stacking energy: -506.317 Base-Backbone interact. energy: -0.823 local terms energy: -476.891524 where: bonds (distance) C4'-P energy: -78.520 bonds (distance) P-C4' energy: -85.529 flat angles C4'-P-C4' energy: -108.413 flat angles P-C4'-P energy: -55.451 tors. eta vs tors. theta energy: -148.979 Dist. restrs. and SS energy: 5.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -1632.750246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1632.750246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.597013 (E_RNA) where: Base-Base interactions energy: -1156.547 where: short stacking energy: -456.512 Base-Backbone interact. energy: -0.522 local terms energy: -485.528001 where: bonds (distance) C4'-P energy: -81.130 bonds (distance) P-C4' energy: -81.151 flat angles C4'-P-C4' energy: -108.819 flat angles P-C4'-P energy: -60.485 tors. eta vs tors. theta energy: -153.943 Dist. restrs. and SS energy: 9.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -2106.102772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.102772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2112.585229 (E_RNA) where: Base-Base interactions energy: -1481.230 where: short stacking energy: -609.940 Base-Backbone interact. energy: -2.153 local terms energy: -629.202189 where: bonds (distance) C4'-P energy: -103.027 bonds (distance) P-C4' energy: -111.864 flat angles C4'-P-C4' energy: -127.400 flat angles P-C4'-P energy: -94.022 tors. eta vs tors. theta energy: -192.890 Dist. restrs. and SS energy: 6.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -2097.527407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2097.527407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.621672 (E_RNA) where: Base-Base interactions energy: -1489.169 where: short stacking energy: -601.939 Base-Backbone interact. energy: -1.687 local terms energy: -612.766444 where: bonds (distance) C4'-P energy: -104.094 bonds (distance) P-C4' energy: -116.210 flat angles C4'-P-C4' energy: -115.193 flat angles P-C4'-P energy: -85.021 tors. eta vs tors. theta energy: -192.248 Dist. restrs. and SS energy: 6.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -2035.698963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.698963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2039.715764 (E_RNA) where: Base-Base interactions energy: -1445.939 where: short stacking energy: -602.736 Base-Backbone interact. energy: -1.277 local terms energy: -592.499954 where: bonds (distance) C4'-P energy: -106.913 bonds (distance) P-C4' energy: -89.553 flat angles C4'-P-C4' energy: -122.123 flat angles P-C4'-P energy: -83.749 tors. eta vs tors. theta energy: -190.162 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1977.940707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.940707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1984.555108 (E_RNA) where: Base-Base interactions energy: -1393.249 where: short stacking energy: -567.429 Base-Backbone interact. energy: 0.367 local terms energy: -591.672497 where: bonds (distance) C4'-P energy: -97.710 bonds (distance) P-C4' energy: -102.268 flat angles C4'-P-C4' energy: -121.342 flat angles P-C4'-P energy: -84.164 tors. eta vs tors. theta energy: -186.187 Dist. restrs. and SS energy: 6.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1927.170975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1927.170975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1933.174259 (E_RNA) where: Base-Base interactions energy: -1378.742 where: short stacking energy: -547.106 Base-Backbone interact. energy: -1.123 local terms energy: -553.308749 where: bonds (distance) C4'-P energy: -80.891 bonds (distance) P-C4' energy: -104.473 flat angles C4'-P-C4' energy: -109.298 flat angles P-C4'-P energy: -81.945 tors. eta vs tors. theta energy: -176.702 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1885.652451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1885.652451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1891.263680 (E_RNA) where: Base-Base interactions energy: -1333.267 where: short stacking energy: -542.153 Base-Backbone interact. energy: -0.469 local terms energy: -557.527710 where: bonds (distance) C4'-P energy: -82.048 bonds (distance) P-C4' energy: -103.350 flat angles C4'-P-C4' energy: -116.039 flat angles P-C4'-P energy: -78.814 tors. eta vs tors. theta energy: -177.278 Dist. restrs. and SS energy: 5.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1822.295707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1822.295707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1829.451865 (E_RNA) where: Base-Base interactions energy: -1286.596 where: short stacking energy: -507.652 Base-Backbone interact. energy: -3.253 local terms energy: -539.602503 where: bonds (distance) C4'-P energy: -90.870 bonds (distance) P-C4' energy: -96.022 flat angles C4'-P-C4' energy: -116.420 flat angles P-C4'-P energy: -72.100 tors. eta vs tors. theta energy: -164.190 Dist. restrs. and SS energy: 7.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -1766.922501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1766.922501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.070976 (E_RNA) where: Base-Base interactions energy: -1270.827 where: short stacking energy: -494.819 Base-Backbone interact. energy: -2.311 local terms energy: -501.932823 where: bonds (distance) C4'-P energy: -79.447 bonds (distance) P-C4' energy: -85.419 flat angles C4'-P-C4' energy: -103.382 flat angles P-C4'-P energy: -70.361 tors. eta vs tors. theta energy: -163.323 Dist. restrs. and SS energy: 8.148 (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: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -1724.535012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.535012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1737.027495 (E_RNA) where: Base-Base interactions energy: -1243.029 where: short stacking energy: -506.882 Base-Backbone interact. energy: -2.312 local terms energy: -491.686307 where: bonds (distance) C4'-P energy: -76.730 bonds (distance) P-C4' energy: -81.888 flat angles C4'-P-C4' energy: -100.939 flat angles P-C4'-P energy: -77.146 tors. eta vs tors. theta energy: -154.983 Dist. restrs. and SS energy: 12.492 (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: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -1638.815854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1638.815854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1649.111388 (E_RNA) where: Base-Base interactions energy: -1203.773 where: short stacking energy: -463.087 Base-Backbone interact. energy: 7.438 local terms energy: -452.776602 where: bonds (distance) C4'-P energy: -91.207 bonds (distance) P-C4' energy: -71.483 flat angles C4'-P-C4' energy: -84.003 flat angles P-C4'-P energy: -60.037 tors. eta vs tors. theta energy: -146.045 Dist. restrs. and SS energy: 10.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -2112.578833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.578833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2117.193125 (E_RNA) where: Base-Base interactions energy: -1493.585 where: short stacking energy: -619.111 Base-Backbone interact. energy: -0.350 local terms energy: -623.258144 where: bonds (distance) C4'-P energy: -101.055 bonds (distance) P-C4' energy: -112.532 flat angles C4'-P-C4' energy: -130.130 flat angles P-C4'-P energy: -81.490 tors. eta vs tors. theta energy: -198.052 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -2067.050491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.050491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.824848 (E_RNA) where: Base-Base interactions energy: -1464.513 where: short stacking energy: -591.758 Base-Backbone interact. energy: -1.393 local terms energy: -606.918122 where: bonds (distance) C4'-P energy: -104.146 bonds (distance) P-C4' energy: -100.615 flat angles C4'-P-C4' energy: -119.861 flat angles P-C4'-P energy: -90.229 tors. eta vs tors. theta energy: -192.067 Dist. restrs. and SS energy: 5.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -2037.154758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2037.154758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.813378 (E_RNA) where: Base-Base interactions energy: -1431.482 where: short stacking energy: -596.808 Base-Backbone interact. energy: -0.244 local terms energy: -610.087386 where: bonds (distance) C4'-P energy: -110.340 bonds (distance) P-C4' energy: -109.231 flat angles C4'-P-C4' energy: -110.812 flat angles P-C4'-P energy: -90.791 tors. eta vs tors. theta energy: -188.914 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1972.154067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.154067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.945554 (E_RNA) where: Base-Base interactions energy: -1395.310 where: short stacking energy: -574.131 Base-Backbone interact. energy: -0.980 local terms energy: -580.655330 where: bonds (distance) C4'-P energy: -92.084 bonds (distance) P-C4' energy: -106.740 flat angles C4'-P-C4' energy: -116.932 flat angles P-C4'-P energy: -80.298 tors. eta vs tors. theta energy: -184.601 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1935.629043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.629043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.859711 (E_RNA) where: Base-Base interactions energy: -1364.560 where: short stacking energy: -564.874 Base-Backbone interact. energy: -3.051 local terms energy: -573.248212 where: bonds (distance) C4'-P energy: -92.525 bonds (distance) P-C4' energy: -103.367 flat angles C4'-P-C4' energy: -118.621 flat angles P-C4'-P energy: -78.293 tors. eta vs tors. theta energy: -180.442 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -1913.034830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1913.034830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1917.329105 (E_RNA) where: Base-Base interactions energy: -1351.612 where: short stacking energy: -559.183 Base-Backbone interact. energy: -1.477 local terms energy: -564.240686 where: bonds (distance) C4'-P energy: -97.260 bonds (distance) P-C4' energy: -100.293 flat angles C4'-P-C4' energy: -114.670 flat angles P-C4'-P energy: -72.997 tors. eta vs tors. theta energy: -179.020 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: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -1821.511815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1821.511815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.310439 (E_RNA) where: Base-Base interactions energy: -1298.337 where: short stacking energy: -526.580 Base-Backbone interact. energy: 3.268 local terms energy: -532.240688 where: bonds (distance) C4'-P energy: -77.151 bonds (distance) P-C4' energy: -94.810 flat angles C4'-P-C4' energy: -110.003 flat angles P-C4'-P energy: -81.019 tors. eta vs tors. theta energy: -169.258 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: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -1778.183178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1778.183178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1784.302638 (E_RNA) where: Base-Base interactions energy: -1281.739 where: short stacking energy: -516.487 Base-Backbone interact. energy: 7.103 local terms energy: -509.667433 where: bonds (distance) C4'-P energy: -79.862 bonds (distance) P-C4' energy: -88.279 flat angles C4'-P-C4' energy: -109.254 flat angles P-C4'-P energy: -67.732 tors. eta vs tors. theta energy: -164.539 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: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -1686.687380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.687380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1700.114138 (E_RNA) where: Base-Base interactions energy: -1230.689 where: short stacking energy: -480.730 Base-Backbone interact. energy: 2.799 local terms energy: -472.224069 where: bonds (distance) C4'-P energy: -71.893 bonds (distance) P-C4' energy: -87.894 flat angles C4'-P-C4' energy: -98.543 flat angles P-C4'-P energy: -56.663 tors. eta vs tors. theta energy: -157.231 Dist. restrs. and SS energy: 13.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -1615.396611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1615.396611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.212387 (E_RNA) where: Base-Base interactions energy: -1181.597 where: short stacking energy: -471.828 Base-Backbone interact. energy: -0.089 local terms energy: -445.525797 where: bonds (distance) C4'-P energy: -87.007 bonds (distance) P-C4' energy: -72.255 flat angles C4'-P-C4' energy: -83.338 flat angles P-C4'-P energy: -57.218 tors. eta vs tors. theta energy: -145.709 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -2115.839180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.839180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2120.026240 (E_RNA) where: Base-Base interactions energy: -1513.216 where: short stacking energy: -619.175 Base-Backbone interact. energy: -0.703 local terms energy: -606.106492 where: bonds (distance) C4'-P energy: -91.530 bonds (distance) P-C4' energy: -104.577 flat angles C4'-P-C4' energy: -133.389 flat angles P-C4'-P energy: -83.578 tors. eta vs tors. theta energy: -193.034 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -2066.188005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.188005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.071700 (E_RNA) where: Base-Base interactions energy: -1473.749 where: short stacking energy: -606.470 Base-Backbone interact. energy: -1.353 local terms energy: -596.970045 where: bonds (distance) C4'-P energy: -98.975 bonds (distance) P-C4' energy: -103.272 flat angles C4'-P-C4' energy: -119.410 flat angles P-C4'-P energy: -86.024 tors. eta vs tors. theta energy: -189.290 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -2045.028422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2045.028422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2049.245229 (E_RNA) where: Base-Base interactions energy: -1454.636 where: short stacking energy: -597.154 Base-Backbone interact. energy: -0.369 local terms energy: -594.239630 where: bonds (distance) C4'-P energy: -106.676 bonds (distance) P-C4' energy: -94.128 flat angles C4'-P-C4' energy: -129.756 flat angles P-C4'-P energy: -76.848 tors. eta vs tors. theta energy: -186.831 Dist. restrs. and SS energy: 4.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1982.968163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1982.968163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1987.987672 (E_RNA) where: Base-Base interactions energy: -1414.604 where: short stacking energy: -578.829 Base-Backbone interact. energy: -0.668 local terms energy: -572.715601 where: bonds (distance) C4'-P energy: -97.783 bonds (distance) P-C4' energy: -87.268 flat angles C4'-P-C4' energy: -124.886 flat angles P-C4'-P energy: -76.994 tors. eta vs tors. theta energy: -185.785 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1945.500621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.500621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1949.874991 (E_RNA) where: Base-Base interactions energy: -1374.633 where: short stacking energy: -571.723 Base-Backbone interact. energy: -1.009 local terms energy: -574.233070 where: bonds (distance) C4'-P energy: -85.830 bonds (distance) P-C4' energy: -110.100 flat angles C4'-P-C4' energy: -112.435 flat angles P-C4'-P energy: -77.122 tors. eta vs tors. theta energy: -188.747 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -1920.844018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1920.844018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1929.991607 (E_RNA) where: Base-Base interactions energy: -1357.711 where: short stacking energy: -569.998 Base-Backbone interact. energy: -1.344 local terms energy: -570.937047 where: bonds (distance) C4'-P energy: -98.213 bonds (distance) P-C4' energy: -99.279 flat angles C4'-P-C4' energy: -115.377 flat angles P-C4'-P energy: -77.675 tors. eta vs tors. theta energy: -180.393 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -1838.212465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1838.212465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.836342 (E_RNA) where: Base-Base interactions energy: -1310.216 where: short stacking energy: -534.397 Base-Backbone interact. energy: -1.097 local terms energy: -531.523651 where: bonds (distance) C4'-P energy: -89.182 bonds (distance) P-C4' energy: -94.029 flat angles C4'-P-C4' energy: -103.369 flat angles P-C4'-P energy: -70.772 tors. eta vs tors. theta energy: -174.172 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -1780.057293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1780.057293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1786.964458 (E_RNA) where: Base-Base interactions energy: -1289.227 where: short stacking energy: -521.139 Base-Backbone interact. energy: 0.171 local terms energy: -497.907699 where: bonds (distance) C4'-P energy: -81.617 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -102.378 flat angles P-C4'-P energy: -71.758 tors. eta vs tors. theta energy: -171.696 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -1704.016931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.016931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1711.557259 (E_RNA) where: Base-Base interactions energy: -1216.902 where: short stacking energy: -482.338 Base-Backbone interact. energy: -1.800 local terms energy: -492.854921 where: bonds (distance) C4'-P energy: -91.886 bonds (distance) P-C4' energy: -93.338 flat angles C4'-P-C4' energy: -103.068 flat angles P-C4'-P energy: -54.589 tors. eta vs tors. theta energy: -149.974 Dist. restrs. and SS energy: 7.540 (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: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -1629.819940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.819940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1642.810047 (E_RNA) where: Base-Base interactions energy: -1169.308 where: short stacking energy: -473.823 Base-Backbone interact. energy: 2.803 local terms energy: -476.305147 where: bonds (distance) C4'-P energy: -69.293 bonds (distance) P-C4' energy: -84.474 flat angles C4'-P-C4' energy: -111.811 flat angles P-C4'-P energy: -73.547 tors. eta vs tors. theta energy: -137.181 Dist. restrs. and SS energy: 12.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -2140.817392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2140.817392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2145.563634 (E_RNA) where: Base-Base interactions energy: -1526.426 where: short stacking energy: -624.127 Base-Backbone interact. energy: -0.228 local terms energy: -618.909771 where: bonds (distance) C4'-P energy: -103.330 bonds (distance) P-C4' energy: -109.576 flat angles C4'-P-C4' energy: -131.025 flat angles P-C4'-P energy: -84.891 tors. eta vs tors. theta energy: -190.088 Dist. restrs. and SS energy: 4.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -2099.673915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.673915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2106.106262 (E_RNA) where: Base-Base interactions energy: -1491.682 where: short stacking energy: -616.855 Base-Backbone interact. energy: -0.956 local terms energy: -613.468219 where: bonds (distance) C4'-P energy: -111.036 bonds (distance) P-C4' energy: -102.193 flat angles C4'-P-C4' energy: -118.430 flat angles P-C4'-P energy: -85.913 tors. eta vs tors. theta energy: -195.896 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -2053.067333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2053.067333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2058.318642 (E_RNA) where: Base-Base interactions energy: -1473.813 where: short stacking energy: -593.080 Base-Backbone interact. energy: 2.370 local terms energy: -586.875785 where: bonds (distance) C4'-P energy: -92.793 bonds (distance) P-C4' energy: -107.114 flat angles C4'-P-C4' energy: -123.269 flat angles P-C4'-P energy: -77.667 tors. eta vs tors. theta energy: -186.033 Dist. restrs. and SS energy: 5.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1976.891193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1976.891193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1983.609356 (E_RNA) where: Base-Base interactions energy: -1395.701 where: short stacking energy: -569.339 Base-Backbone interact. energy: -0.576 local terms energy: -587.333031 where: bonds (distance) C4'-P energy: -102.892 bonds (distance) P-C4' energy: -96.003 flat angles C4'-P-C4' energy: -120.734 flat angles P-C4'-P energy: -83.751 tors. eta vs tors. theta energy: -183.953 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1949.712616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1949.712616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.762275 (E_RNA) where: Base-Base interactions energy: -1391.079 where: short stacking energy: -579.977 Base-Backbone interact. energy: -0.308 local terms energy: -562.375997 where: bonds (distance) C4'-P energy: -90.084 bonds (distance) P-C4' energy: -100.135 flat angles C4'-P-C4' energy: -119.900 flat angles P-C4'-P energy: -72.936 tors. eta vs tors. theta energy: -179.321 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: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1890.741892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1890.741892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1896.920240 (E_RNA) where: Base-Base interactions energy: -1332.469 where: short stacking energy: -548.502 Base-Backbone interact. energy: -1.353 local terms energy: -563.098149 where: bonds (distance) C4'-P energy: -102.591 bonds (distance) P-C4' energy: -95.422 flat angles C4'-P-C4' energy: -111.692 flat angles P-C4'-P energy: -73.488 tors. eta vs tors. theta energy: -179.905 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1883.253515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.253515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1888.246240 (E_RNA) where: Base-Base interactions energy: -1353.288 where: short stacking energy: -564.960 Base-Backbone interact. energy: -0.400 local terms energy: -534.557851 where: bonds (distance) C4'-P energy: -89.332 bonds (distance) P-C4' energy: -93.172 flat angles C4'-P-C4' energy: -107.977 flat angles P-C4'-P energy: -65.638 tors. eta vs tors. theta energy: -178.439 Dist. restrs. and SS energy: 4.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -1783.884434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.884434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1791.923425 (E_RNA) where: Base-Base interactions energy: -1289.318 where: short stacking energy: -523.601 Base-Backbone interact. energy: 0.207 local terms energy: -502.811763 where: bonds (distance) C4'-P energy: -88.553 bonds (distance) P-C4' energy: -79.032 flat angles C4'-P-C4' energy: -99.134 flat angles P-C4'-P energy: -63.638 tors. eta vs tors. theta energy: -172.455 Dist. restrs. and SS energy: 8.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -1704.882600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1704.882600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1716.223119 (E_RNA) where: Base-Base interactions energy: -1236.706 where: short stacking energy: -505.702 Base-Backbone interact. energy: -0.802 local terms energy: -478.715182 where: bonds (distance) C4'-P energy: -69.917 bonds (distance) P-C4' energy: -86.319 flat angles C4'-P-C4' energy: -107.760 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -166.808 Dist. restrs. and SS energy: 11.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -1594.808584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1594.808584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1608.467088 (E_RNA) where: Base-Base interactions energy: -1176.236 where: short stacking energy: -462.793 Base-Backbone interact. energy: -1.059 local terms energy: -431.172398 where: bonds (distance) C4'-P energy: -74.772 bonds (distance) P-C4' energy: -68.934 flat angles C4'-P-C4' energy: -97.172 flat angles P-C4'-P energy: -43.736 tors. eta vs tors. theta energy: -146.558 Dist. restrs. and SS energy: 13.659 (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: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -2136.965079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2136.965079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2141.949824 (E_RNA) where: Base-Base interactions energy: -1510.292 where: short stacking energy: -629.456 Base-Backbone interact. energy: -1.072 local terms energy: -630.585106 where: bonds (distance) C4'-P energy: -101.943 bonds (distance) P-C4' energy: -102.951 flat angles C4'-P-C4' energy: -127.744 flat angles P-C4'-P energy: -100.334 tors. eta vs tors. theta energy: -197.613 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: 2, replica: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -2065.359678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2065.359678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.509251 (E_RNA) where: Base-Base interactions energy: -1481.327 where: short stacking energy: -589.179 Base-Backbone interact. energy: -0.245 local terms energy: -590.938135 where: bonds (distance) C4'-P energy: -97.155 bonds (distance) P-C4' energy: -90.369 flat angles C4'-P-C4' energy: -129.154 flat angles P-C4'-P energy: -87.910 tors. eta vs tors. theta energy: -186.351 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -2066.311414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2066.311414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.251530 (E_RNA) where: Base-Base interactions energy: -1467.441 where: short stacking energy: -594.616 Base-Backbone interact. energy: 0.422 local terms energy: -605.232883 where: bonds (distance) C4'-P energy: -108.905 bonds (distance) P-C4' energy: -97.335 flat angles C4'-P-C4' energy: -116.645 flat angles P-C4'-P energy: -94.367 tors. eta vs tors. theta energy: -187.981 Dist. restrs. and SS energy: 5.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -2000.024873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2000.024873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.563521 (E_RNA) where: Base-Base interactions energy: -1428.122 where: short stacking energy: -589.237 Base-Backbone interact. energy: -1.001 local terms energy: -575.439901 where: bonds (distance) C4'-P energy: -106.559 bonds (distance) P-C4' energy: -91.469 flat angles C4'-P-C4' energy: -110.937 flat angles P-C4'-P energy: -82.293 tors. eta vs tors. theta energy: -184.182 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: 5, replica: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1946.553602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1946.553602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1951.222384 (E_RNA) where: Base-Base interactions energy: -1394.659 where: short stacking energy: -565.960 Base-Backbone interact. energy: -1.851 local terms energy: -554.712112 where: bonds (distance) C4'-P energy: -97.671 bonds (distance) P-C4' energy: -86.439 flat angles C4'-P-C4' energy: -116.354 flat angles P-C4'-P energy: -72.754 tors. eta vs tors. theta energy: -181.494 Dist. restrs. and SS energy: 4.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -1864.255261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1864.255261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.384070 (E_RNA) where: Base-Base interactions energy: -1328.324 where: short stacking energy: -541.034 Base-Backbone interact. energy: -0.885 local terms energy: -545.175184 where: bonds (distance) C4'-P energy: -91.235 bonds (distance) P-C4' energy: -83.592 flat angles C4'-P-C4' energy: -109.320 flat angles P-C4'-P energy: -81.334 tors. eta vs tors. theta energy: -179.694 Dist. restrs. and SS energy: 10.129 (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: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -1830.280012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1830.280012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1836.595112 (E_RNA) where: Base-Base interactions energy: -1296.524 where: short stacking energy: -505.042 Base-Backbone interact. energy: -1.315 local terms energy: -538.756950 where: bonds (distance) C4'-P energy: -93.071 bonds (distance) P-C4' energy: -89.057 flat angles C4'-P-C4' energy: -104.468 flat angles P-C4'-P energy: -84.904 tors. eta vs tors. theta energy: -167.256 Dist. restrs. and SS energy: 6.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -1784.618549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.618549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.550728 (E_RNA) where: Base-Base interactions energy: -1298.242 where: short stacking energy: -515.687 Base-Backbone interact. energy: 2.425 local terms energy: -494.734091 where: bonds (distance) C4'-P energy: -59.428 bonds (distance) P-C4' energy: -94.764 flat angles C4'-P-C4' energy: -109.051 flat angles P-C4'-P energy: -69.249 tors. eta vs tors. theta energy: -162.242 Dist. restrs. and SS energy: 5.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -1731.109107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.109107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.602058 (E_RNA) where: Base-Base interactions energy: -1258.627 where: short stacking energy: -495.303 Base-Backbone interact. energy: -0.512 local terms energy: -486.463311 where: bonds (distance) C4'-P energy: -75.658 bonds (distance) P-C4' energy: -78.093 flat angles C4'-P-C4' energy: -101.378 flat angles P-C4'-P energy: -66.544 tors. eta vs tors. theta energy: -164.790 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -1580.587308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1580.587308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.568063 (E_RNA) where: Base-Base interactions energy: -1142.689 where: short stacking energy: -455.328 Base-Backbone interact. energy: 0.663 local terms energy: -452.542312 where: bonds (distance) C4'-P energy: -86.213 bonds (distance) P-C4' energy: -69.996 flat angles C4'-P-C4' energy: -97.799 flat angles P-C4'-P energy: -59.438 tors. eta vs tors. theta energy: -139.097 Dist. restrs. and SS energy: 13.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -2101.890238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2101.890238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2107.975156 (E_RNA) where: Base-Base interactions energy: -1506.667 where: short stacking energy: -598.740 Base-Backbone interact. energy: -0.205 local terms energy: -601.102964 where: bonds (distance) C4'-P energy: -110.790 bonds (distance) P-C4' energy: -99.744 flat angles C4'-P-C4' energy: -122.997 flat angles P-C4'-P energy: -77.456 tors. eta vs tors. theta energy: -190.115 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -2069.514338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2069.514338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2073.692194 (E_RNA) where: Base-Base interactions energy: -1483.216 where: short stacking energy: -604.751 Base-Backbone interact. energy: -0.131 local terms energy: -590.345497 where: bonds (distance) C4'-P energy: -90.613 bonds (distance) P-C4' energy: -98.472 flat angles C4'-P-C4' energy: -126.166 flat angles P-C4'-P energy: -83.308 tors. eta vs tors. theta energy: -191.786 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: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -2017.235274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2017.235274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2026.168236 (E_RNA) where: Base-Base interactions energy: -1449.435 where: short stacking energy: -600.170 Base-Backbone interact. energy: -1.078 local terms energy: -575.655280 where: bonds (distance) C4'-P energy: -87.750 bonds (distance) P-C4' energy: -90.927 flat angles C4'-P-C4' energy: -122.741 flat angles P-C4'-P energy: -85.660 tors. eta vs tors. theta energy: -188.578 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -2042.529437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2042.529437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.908791 (E_RNA) where: Base-Base interactions energy: -1464.214 where: short stacking energy: -578.511 Base-Backbone interact. energy: -1.457 local terms energy: -581.237477 where: bonds (distance) C4'-P energy: -108.462 bonds (distance) P-C4' energy: -90.603 flat angles C4'-P-C4' energy: -124.061 flat angles P-C4'-P energy: -69.973 tors. eta vs tors. theta energy: -188.138 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1930.865303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.865303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.713119 (E_RNA) where: Base-Base interactions energy: -1367.935 where: short stacking energy: -564.551 Base-Backbone interact. energy: -0.050 local terms energy: -566.728356 where: bonds (distance) C4'-P energy: -95.463 bonds (distance) P-C4' energy: -100.751 flat angles C4'-P-C4' energy: -117.001 flat angles P-C4'-P energy: -75.442 tors. eta vs tors. theta energy: -178.072 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: 6, replica: 9 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -1884.794998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1884.794998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.467170 (E_RNA) where: Base-Base interactions energy: -1336.061 where: short stacking energy: -534.406 Base-Backbone interact. energy: 0.874 local terms energy: -554.280710 where: bonds (distance) C4'-P energy: -83.993 bonds (distance) P-C4' energy: -93.518 flat angles C4'-P-C4' energy: -118.554 flat angles P-C4'-P energy: -80.563 tors. eta vs tors. theta energy: -177.652 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: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -1834.289404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.289404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.583420 (E_RNA) where: Base-Base interactions energy: -1312.707 where: short stacking energy: -531.565 Base-Backbone interact. energy: -1.922 local terms energy: -524.954626 where: bonds (distance) C4'-P energy: -87.480 bonds (distance) P-C4' energy: -70.300 flat angles C4'-P-C4' energy: -111.408 flat angles P-C4'-P energy: -81.905 tors. eta vs tors. theta energy: -173.862 Dist. restrs. and SS energy: 5.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -1781.059912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1781.059912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.838707 (E_RNA) where: Base-Base interactions energy: -1302.413 where: short stacking energy: -528.446 Base-Backbone interact. energy: 1.986 local terms energy: -487.411394 where: bonds (distance) C4'-P energy: -76.803 bonds (distance) P-C4' energy: -70.366 flat angles C4'-P-C4' energy: -108.841 flat angles P-C4'-P energy: -66.566 tors. eta vs tors. theta energy: -164.835 Dist. restrs. and SS energy: 6.779 (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: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -1719.023197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1719.023197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1723.482582 (E_RNA) where: Base-Base interactions energy: -1246.860 where: short stacking energy: -499.404 Base-Backbone interact. energy: -0.405 local terms energy: -476.217384 where: bonds (distance) C4'-P energy: -68.597 bonds (distance) P-C4' energy: -90.866 flat angles C4'-P-C4' energy: -91.088 flat angles P-C4'-P energy: -61.738 tors. eta vs tors. theta energy: -163.928 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -1584.497350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1584.497350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1594.781538 (E_RNA) where: Base-Base interactions energy: -1170.024 where: short stacking energy: -444.189 Base-Backbone interact. energy: 1.988 local terms energy: -426.745619 where: bonds (distance) C4'-P energy: -78.330 bonds (distance) P-C4' energy: -75.137 flat angles C4'-P-C4' energy: -88.762 flat angles P-C4'-P energy: -46.954 tors. eta vs tors. theta energy: -137.561 Dist. restrs. and SS energy: 10.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -2110.762464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.762464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.217839 (E_RNA) where: Base-Base interactions energy: -1496.671 where: short stacking energy: -616.062 Base-Backbone interact. energy: -0.388 local terms energy: -619.158462 where: bonds (distance) C4'-P energy: -106.636 bonds (distance) P-C4' energy: -95.220 flat angles C4'-P-C4' energy: -132.730 flat angles P-C4'-P energy: -92.488 tors. eta vs tors. theta energy: -192.085 Dist. restrs. and SS energy: 5.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -2062.665210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2062.665210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2067.825475 (E_RNA) where: Base-Base interactions energy: -1463.396 where: short stacking energy: -599.021 Base-Backbone interact. energy: 0.363 local terms energy: -604.791995 where: bonds (distance) C4'-P energy: -97.464 bonds (distance) P-C4' energy: -113.606 flat angles C4'-P-C4' energy: -119.555 flat angles P-C4'-P energy: -86.908 tors. eta vs tors. theta energy: -187.260 Dist. restrs. and SS energy: 5.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -2015.982673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.982673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.171488 (E_RNA) where: Base-Base interactions energy: -1415.221 where: short stacking energy: -581.780 Base-Backbone interact. energy: -0.250 local terms energy: -605.700677 where: bonds (distance) C4'-P energy: -110.433 bonds (distance) P-C4' energy: -102.422 flat angles C4'-P-C4' energy: -120.340 flat angles P-C4'-P energy: -84.059 tors. eta vs tors. theta energy: -188.447 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: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -2008.273768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.273768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2013.043641 (E_RNA) where: Base-Base interactions energy: -1423.005 where: short stacking energy: -582.269 Base-Backbone interact. energy: -0.328 local terms energy: -589.710464 where: bonds (distance) C4'-P energy: -90.988 bonds (distance) P-C4' energy: -96.333 flat angles C4'-P-C4' energy: -124.308 flat angles P-C4'-P energy: -90.035 tors. eta vs tors. theta energy: -188.047 Dist. restrs. and SS energy: 4.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -1926.909384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.909384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1931.720327 (E_RNA) where: Base-Base interactions energy: -1357.391 where: short stacking energy: -544.931 Base-Backbone interact. energy: -0.853 local terms energy: -573.476948 where: bonds (distance) C4'-P energy: -82.755 bonds (distance) P-C4' energy: -109.704 flat angles C4'-P-C4' energy: -124.030 flat angles P-C4'-P energy: -76.660 tors. eta vs tors. theta energy: -180.328 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -1883.345280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.345280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1889.201418 (E_RNA) where: Base-Base interactions energy: -1334.044 where: short stacking energy: -540.769 Base-Backbone interact. energy: 0.272 local terms energy: -555.429311 where: bonds (distance) C4'-P energy: -100.806 bonds (distance) P-C4' energy: -86.500 flat angles C4'-P-C4' energy: -114.667 flat angles P-C4'-P energy: -77.753 tors. eta vs tors. theta energy: -175.704 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: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -1807.198215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1807.198215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1813.277056 (E_RNA) where: Base-Base interactions energy: -1265.354 where: short stacking energy: -506.631 Base-Backbone interact. energy: -0.288 local terms energy: -547.635019 where: bonds (distance) C4'-P energy: -83.939 bonds (distance) P-C4' energy: -107.089 flat angles C4'-P-C4' energy: -116.275 flat angles P-C4'-P energy: -78.105 tors. eta vs tors. theta energy: -162.227 Dist. restrs. and SS energy: 6.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -1772.071983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1772.071983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.840544 (E_RNA) where: Base-Base interactions energy: -1274.161 where: short stacking energy: -506.412 Base-Backbone interact. energy: 0.116 local terms energy: -505.795152 where: bonds (distance) C4'-P energy: -83.262 bonds (distance) P-C4' energy: -87.828 flat angles C4'-P-C4' energy: -111.235 flat angles P-C4'-P energy: -63.656 tors. eta vs tors. theta energy: -159.816 Dist. restrs. and SS energy: 7.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -1700.740732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.740732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.873195 (E_RNA) where: Base-Base interactions energy: -1231.886 where: short stacking energy: -502.213 Base-Backbone interact. energy: -0.460 local terms energy: -476.527523 where: bonds (distance) C4'-P energy: -76.677 bonds (distance) P-C4' energy: -88.172 flat angles C4'-P-C4' energy: -89.788 flat angles P-C4'-P energy: -66.681 tors. eta vs tors. theta energy: -155.210 Dist. restrs. and SS energy: 8.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -1688.080268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1688.080268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1693.921535 (E_RNA) where: Base-Base interactions energy: -1208.117 where: short stacking energy: -494.085 Base-Backbone interact. energy: -1.303 local terms energy: -484.500905 where: bonds (distance) C4'-P energy: -76.802 bonds (distance) P-C4' energy: -62.524 flat angles C4'-P-C4' energy: -111.461 flat angles P-C4'-P energy: -73.188 tors. eta vs tors. theta energy: -160.526 Dist. restrs. and SS energy: 5.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -2121.024389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.024389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2125.684931 (E_RNA) where: Base-Base interactions energy: -1504.116 where: short stacking energy: -584.471 Base-Backbone interact. energy: 1.007 local terms energy: -622.576642 where: bonds (distance) C4'-P energy: -109.793 bonds (distance) P-C4' energy: -107.207 flat angles C4'-P-C4' energy: -127.763 flat angles P-C4'-P energy: -87.733 tors. eta vs tors. theta energy: -190.080 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: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -2074.696818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2074.696818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.669222 (E_RNA) where: Base-Base interactions energy: -1480.837 where: short stacking energy: -593.063 Base-Backbone interact. energy: 0.472 local terms energy: -600.303534 where: bonds (distance) C4'-P energy: -90.455 bonds (distance) P-C4' energy: -106.840 flat angles C4'-P-C4' energy: -131.713 flat angles P-C4'-P energy: -83.992 tors. eta vs tors. theta energy: -187.303 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -2036.757541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.757541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2046.555969 (E_RNA) where: Base-Base interactions energy: -1442.240 where: short stacking energy: -608.218 Base-Backbone interact. energy: 0.177 local terms energy: -604.493021 where: bonds (distance) C4'-P energy: -103.372 bonds (distance) P-C4' energy: -103.726 flat angles C4'-P-C4' energy: -116.911 flat angles P-C4'-P energy: -86.551 tors. eta vs tors. theta energy: -193.933 Dist. restrs. and SS energy: 9.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1981.817501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1981.817501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1985.999542 (E_RNA) where: Base-Base interactions energy: -1419.779 where: short stacking energy: -563.392 Base-Backbone interact. energy: 0.238 local terms energy: -566.459476 where: bonds (distance) C4'-P energy: -100.219 bonds (distance) P-C4' energy: -88.327 flat angles C4'-P-C4' energy: -119.670 flat angles P-C4'-P energy: -77.677 tors. eta vs tors. theta energy: -180.566 Dist. restrs. and SS energy: 4.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1919.461583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.461583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1924.427695 (E_RNA) where: Base-Base interactions energy: -1352.413 where: short stacking energy: -553.867 Base-Backbone interact. energy: -0.883 local terms energy: -571.131835 where: bonds (distance) C4'-P energy: -96.698 bonds (distance) P-C4' energy: -99.728 flat angles C4'-P-C4' energy: -116.489 flat angles P-C4'-P energy: -79.290 tors. eta vs tors. theta energy: -178.927 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1923.956705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.956705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1930.544702 (E_RNA) where: Base-Base interactions energy: -1377.276 where: short stacking energy: -565.734 Base-Backbone interact. energy: -0.530 local terms energy: -552.739377 where: bonds (distance) C4'-P energy: -72.523 bonds (distance) P-C4' energy: -101.742 flat angles C4'-P-C4' energy: -122.530 flat angles P-C4'-P energy: -82.951 tors. eta vs tors. theta energy: -172.994 Dist. restrs. and SS energy: 6.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -1839.158887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.158887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.702578 (E_RNA) where: Base-Base interactions energy: -1331.036 where: short stacking energy: -550.591 Base-Backbone interact. energy: 0.120 local terms energy: -513.785742 where: bonds (distance) C4'-P energy: -87.457 bonds (distance) P-C4' energy: -82.889 flat angles C4'-P-C4' energy: -106.182 flat angles P-C4'-P energy: -73.372 tors. eta vs tors. theta energy: -163.886 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: 8, replica: 7 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -1779.455020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.455020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1787.851285 (E_RNA) where: Base-Base interactions energy: -1299.483 where: short stacking energy: -523.616 Base-Backbone interact. energy: -0.438 local terms energy: -487.930117 where: bonds (distance) C4'-P energy: -59.721 bonds (distance) P-C4' energy: -81.414 flat angles C4'-P-C4' energy: -105.547 flat angles P-C4'-P energy: -71.995 tors. eta vs tors. theta energy: -169.254 Dist. restrs. and SS energy: 8.396 (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: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -1708.527056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.527056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.924991 (E_RNA) where: Base-Base interactions energy: -1231.314 where: short stacking energy: -498.478 Base-Backbone interact. energy: 2.450 local terms energy: -487.061583 where: bonds (distance) C4'-P energy: -72.710 bonds (distance) P-C4' energy: -78.944 flat angles C4'-P-C4' energy: -106.123 flat angles P-C4'-P energy: -76.344 tors. eta vs tors. theta energy: -152.939 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -1699.692775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1699.692775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1708.908711 (E_RNA) where: Base-Base interactions energy: -1247.356 where: short stacking energy: -504.245 Base-Backbone interact. energy: -1.417 local terms energy: -460.135689 where: bonds (distance) C4'-P energy: -63.460 bonds (distance) P-C4' energy: -77.100 flat angles C4'-P-C4' energy: -99.514 flat angles P-C4'-P energy: -68.737 tors. eta vs tors. theta energy: -151.324 Dist. restrs. and SS energy: 9.216 (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: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -2110.812236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2110.812236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.241702 (E_RNA) where: Base-Base interactions energy: -1499.352 where: short stacking energy: -598.022 Base-Backbone interact. energy: 0.073 local terms energy: -615.962565 where: bonds (distance) C4'-P energy: -96.530 bonds (distance) P-C4' energy: -118.939 flat angles C4'-P-C4' energy: -128.675 flat angles P-C4'-P energy: -80.542 tors. eta vs tors. theta energy: -191.276 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -2057.467973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.467973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.804092 (E_RNA) where: Base-Base interactions energy: -1481.087 where: short stacking energy: -593.169 Base-Backbone interact. energy: -1.956 local terms energy: -579.761721 where: bonds (distance) C4'-P energy: -98.229 bonds (distance) P-C4' energy: -99.145 flat angles C4'-P-C4' energy: -116.777 flat angles P-C4'-P energy: -80.171 tors. eta vs tors. theta energy: -185.440 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: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -2024.286712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2024.286712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2028.732968 (E_RNA) where: Base-Base interactions energy: -1422.349 where: short stacking energy: -589.473 Base-Backbone interact. energy: 0.275 local terms energy: -606.659634 where: bonds (distance) C4'-P energy: -83.803 bonds (distance) P-C4' energy: -117.917 flat angles C4'-P-C4' energy: -126.203 flat angles P-C4'-P energy: -88.539 tors. eta vs tors. theta energy: -190.197 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -2030.456486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.456486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.676975 (E_RNA) where: Base-Base interactions energy: -1436.020 where: short stacking energy: -566.711 Base-Backbone interact. energy: -0.733 local terms energy: -597.924140 where: bonds (distance) C4'-P energy: -97.114 bonds (distance) P-C4' energy: -99.910 flat angles C4'-P-C4' energy: -123.583 flat angles P-C4'-P energy: -90.104 tors. eta vs tors. theta energy: -187.212 Dist. restrs. and SS energy: 4.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1951.351550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1951.351550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.104549 (E_RNA) where: Base-Base interactions energy: -1377.654 where: short stacking energy: -559.347 Base-Backbone interact. energy: -1.028 local terms energy: -577.423288 where: bonds (distance) C4'-P energy: -95.081 bonds (distance) P-C4' energy: -93.120 flat angles C4'-P-C4' energy: -119.910 flat angles P-C4'-P energy: -81.671 tors. eta vs tors. theta energy: -187.641 Dist. restrs. and SS energy: 4.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1869.052363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1869.052363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.185266 (E_RNA) where: Base-Base interactions energy: -1346.497 where: short stacking energy: -545.119 Base-Backbone interact. energy: 0.674 local terms energy: -528.361800 where: bonds (distance) C4'-P energy: -86.998 bonds (distance) P-C4' energy: -80.295 flat angles C4'-P-C4' energy: -123.030 flat angles P-C4'-P energy: -70.360 tors. eta vs tors. theta energy: -167.678 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -1852.351315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1852.351315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.725320 (E_RNA) where: Base-Base interactions energy: -1310.028 where: short stacking energy: -542.228 Base-Backbone interact. energy: -0.499 local terms energy: -548.198861 where: bonds (distance) C4'-P energy: -81.974 bonds (distance) P-C4' energy: -97.268 flat angles C4'-P-C4' energy: -112.302 flat angles P-C4'-P energy: -82.648 tors. eta vs tors. theta energy: -174.007 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -1773.440455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1773.440455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1779.626992 (E_RNA) where: Base-Base interactions energy: -1265.094 where: short stacking energy: -495.196 Base-Backbone interact. energy: -0.476 local terms energy: -514.056693 where: bonds (distance) C4'-P energy: -75.972 bonds (distance) P-C4' energy: -83.978 flat angles C4'-P-C4' energy: -110.061 flat angles P-C4'-P energy: -73.367 tors. eta vs tors. theta energy: -170.679 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -1754.631180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1754.631180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.145022 (E_RNA) where: Base-Base interactions energy: -1264.040 where: short stacking energy: -505.077 Base-Backbone interact. energy: -1.653 local terms energy: -497.451903 where: bonds (distance) C4'-P energy: -78.139 bonds (distance) P-C4' energy: -91.839 flat angles C4'-P-C4' energy: -92.995 flat angles P-C4'-P energy: -73.976 tors. eta vs tors. theta energy: -160.504 Dist. restrs. and SS energy: 8.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -1690.239285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1690.239285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.707566 (E_RNA) where: Base-Base interactions energy: -1211.727 where: short stacking energy: -484.956 Base-Backbone interact. energy: -1.477 local terms energy: -483.503676 where: bonds (distance) C4'-P energy: -80.565 bonds (distance) P-C4' energy: -75.776 flat angles C4'-P-C4' energy: -106.100 flat angles P-C4'-P energy: -72.936 tors. eta vs tors. theta energy: -148.126 Dist. restrs. and SS energy: 6.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -2112.280550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.280550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.428348 (E_RNA) where: Base-Base interactions energy: -1490.848 where: short stacking energy: -599.456 Base-Backbone interact. energy: -0.654 local terms energy: -624.925932 where: bonds (distance) C4'-P energy: -102.582 bonds (distance) P-C4' energy: -103.749 flat angles C4'-P-C4' energy: -130.009 flat angles P-C4'-P energy: -96.306 tors. eta vs tors. theta energy: -192.280 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -2084.529785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2084.529785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.888512 (E_RNA) where: Base-Base interactions energy: -1476.968 where: short stacking energy: -611.318 Base-Backbone interact. energy: -0.807 local terms energy: -611.113648 where: bonds (distance) C4'-P energy: -106.712 bonds (distance) P-C4' energy: -100.467 flat angles C4'-P-C4' energy: -126.232 flat angles P-C4'-P energy: -83.171 tors. eta vs tors. theta energy: -194.532 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -2044.996458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2044.996458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2050.038370 (E_RNA) where: Base-Base interactions energy: -1450.985 where: short stacking energy: -591.309 Base-Backbone interact. energy: -0.133 local terms energy: -598.919760 where: bonds (distance) C4'-P energy: -109.793 bonds (distance) P-C4' energy: -86.103 flat angles C4'-P-C4' energy: -126.275 flat angles P-C4'-P energy: -88.884 tors. eta vs tors. theta energy: -187.864 Dist. restrs. and SS energy: 5.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1997.923597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.923597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.946195 (E_RNA) where: Base-Base interactions energy: -1418.444 where: short stacking energy: -580.986 Base-Backbone interact. energy: -0.111 local terms energy: -583.391596 where: bonds (distance) C4'-P energy: -94.704 bonds (distance) P-C4' energy: -104.996 flat angles C4'-P-C4' energy: -118.297 flat angles P-C4'-P energy: -85.420 tors. eta vs tors. theta energy: -179.974 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: 5, replica: 9 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1953.064962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.064962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.217527 (E_RNA) where: Base-Base interactions energy: -1374.833 where: short stacking energy: -570.581 Base-Backbone interact. energy: -0.822 local terms energy: -581.562385 where: bonds (distance) C4'-P energy: -87.391 bonds (distance) P-C4' energy: -113.167 flat angles C4'-P-C4' energy: -125.560 flat angles P-C4'-P energy: -78.574 tors. eta vs tors. theta energy: -176.871 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1863.760891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.760891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1868.770465 (E_RNA) where: Base-Base interactions energy: -1346.631 where: short stacking energy: -562.704 Base-Backbone interact. energy: 2.050 local terms energy: -524.189032 where: bonds (distance) C4'-P energy: -84.223 bonds (distance) P-C4' energy: -84.721 flat angles C4'-P-C4' energy: -110.119 flat angles P-C4'-P energy: -72.190 tors. eta vs tors. theta energy: -172.937 Dist. restrs. and SS energy: 5.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -1786.091256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1786.091256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.815405 (E_RNA) where: Base-Base interactions energy: -1285.062 where: short stacking energy: -520.028 Base-Backbone interact. energy: 0.723 local terms energy: -506.476028 where: bonds (distance) C4'-P energy: -76.572 bonds (distance) P-C4' energy: -91.491 flat angles C4'-P-C4' energy: -111.551 flat angles P-C4'-P energy: -68.377 tors. eta vs tors. theta energy: -158.485 Dist. restrs. and SS energy: 4.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -1733.602166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1733.602166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.899208 (E_RNA) where: Base-Base interactions energy: -1244.737 where: short stacking energy: -504.537 Base-Backbone interact. energy: -0.150 local terms energy: -496.012040 where: bonds (distance) C4'-P energy: -88.178 bonds (distance) P-C4' energy: -81.649 flat angles C4'-P-C4' energy: -105.179 flat angles P-C4'-P energy: -56.144 tors. eta vs tors. theta energy: -164.863 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -1732.356769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1732.356769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1738.470565 (E_RNA) where: Base-Base interactions energy: -1238.382 where: short stacking energy: -492.331 Base-Backbone interact. energy: -0.689 local terms energy: -499.399806 where: bonds (distance) C4'-P energy: -85.305 bonds (distance) P-C4' energy: -89.815 flat angles C4'-P-C4' energy: -103.345 flat angles P-C4'-P energy: -63.503 tors. eta vs tors. theta energy: -157.432 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -1650.233602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1650.233602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1658.976427 (E_RNA) where: Base-Base interactions energy: -1217.518 where: short stacking energy: -481.148 Base-Backbone interact. energy: -0.766 local terms energy: -440.691898 where: bonds (distance) C4'-P energy: -73.406 bonds (distance) P-C4' energy: -77.471 flat angles C4'-P-C4' energy: -98.881 flat angles P-C4'-P energy: -49.885 tors. eta vs tors. theta energy: -141.048 Dist. restrs. and SS energy: 8.743 (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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -2127.395732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2127.395732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2131.243763 (E_RNA) where: Base-Base interactions energy: -1500.994 where: short stacking energy: -610.941 Base-Backbone interact. energy: 1.686 local terms energy: -631.935485 where: bonds (distance) C4'-P energy: -107.434 bonds (distance) P-C4' energy: -110.235 flat angles C4'-P-C4' energy: -128.419 flat angles P-C4'-P energy: -92.982 tors. eta vs tors. theta energy: -192.866 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: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -2106.932483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2106.932483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2110.957000 (E_RNA) where: Base-Base interactions energy: -1487.840 where: short stacking energy: -606.949 Base-Backbone interact. energy: -2.199 local terms energy: -620.917796 where: bonds (distance) C4'-P energy: -97.833 bonds (distance) P-C4' energy: -108.830 flat angles C4'-P-C4' energy: -127.318 flat angles P-C4'-P energy: -92.031 tors. eta vs tors. theta energy: -194.905 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: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -2057.547605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2057.547605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2062.015468 (E_RNA) where: Base-Base interactions energy: -1466.019 where: short stacking energy: -590.237 Base-Backbone interact. energy: -0.651 local terms energy: -595.344964 where: bonds (distance) C4'-P energy: -95.459 bonds (distance) P-C4' energy: -102.116 flat angles C4'-P-C4' energy: -125.961 flat angles P-C4'-P energy: -81.748 tors. eta vs tors. theta energy: -190.061 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1970.557468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.557468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.199446 (E_RNA) where: Base-Base interactions energy: -1408.594 where: short stacking energy: -573.702 Base-Backbone interact. energy: 2.536 local terms energy: -570.140931 where: bonds (distance) C4'-P energy: -92.372 bonds (distance) P-C4' energy: -94.850 flat angles C4'-P-C4' energy: -116.899 flat angles P-C4'-P energy: -82.618 tors. eta vs tors. theta energy: -183.403 Dist. restrs. and SS energy: 5.642 (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: 9 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1930.551406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.551406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.175698 (E_RNA) where: Base-Base interactions energy: -1378.116 where: short stacking energy: -538.911 Base-Backbone interact. energy: -1.292 local terms energy: -555.767252 where: bonds (distance) C4'-P energy: -93.530 bonds (distance) P-C4' energy: -85.279 flat angles C4'-P-C4' energy: -105.276 flat angles P-C4'-P energy: -93.740 tors. eta vs tors. theta energy: -177.942 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1836.895153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.895153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.155052 (E_RNA) where: Base-Base interactions energy: -1314.812 where: short stacking energy: -528.938 Base-Backbone interact. energy: -0.470 local terms energy: -526.872793 where: bonds (distance) C4'-P energy: -83.673 bonds (distance) P-C4' energy: -93.315 flat angles C4'-P-C4' energy: -114.337 flat angles P-C4'-P energy: -74.780 tors. eta vs tors. theta energy: -160.768 Dist. restrs. and SS energy: 5.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -1859.403397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1859.403397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1864.769043 (E_RNA) where: Base-Base interactions energy: -1327.345 where: short stacking energy: -535.559 Base-Backbone interact. energy: 1.452 local terms energy: -538.876219 where: bonds (distance) C4'-P energy: -87.950 bonds (distance) P-C4' energy: -97.993 flat angles C4'-P-C4' energy: -103.659 flat angles P-C4'-P energy: -75.609 tors. eta vs tors. theta energy: -173.664 Dist. restrs. and SS energy: 5.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -1751.761062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1751.761062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1757.773009 (E_RNA) where: Base-Base interactions energy: -1258.839 where: short stacking energy: -512.605 Base-Backbone interact. energy: 0.097 local terms energy: -499.030998 where: bonds (distance) C4'-P energy: -78.744 bonds (distance) P-C4' energy: -79.228 flat angles C4'-P-C4' energy: -111.992 flat angles P-C4'-P energy: -67.610 tors. eta vs tors. theta energy: -161.456 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -1713.954717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1713.954717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1724.302006 (E_RNA) where: Base-Base interactions energy: -1248.503 where: short stacking energy: -520.251 Base-Backbone interact. energy: -1.573 local terms energy: -474.225518 where: bonds (distance) C4'-P energy: -71.487 bonds (distance) P-C4' energy: -88.496 flat angles C4'-P-C4' energy: -99.619 flat angles P-C4'-P energy: -57.551 tors. eta vs tors. theta energy: -157.072 Dist. restrs. and SS energy: 10.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -1629.738919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.738919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1638.111933 (E_RNA) where: Base-Base interactions energy: -1154.332 where: short stacking energy: -447.347 Base-Backbone interact. energy: -1.112 local terms energy: -482.668047 where: bonds (distance) C4'-P energy: -67.199 bonds (distance) P-C4' energy: -94.488 flat angles C4'-P-C4' energy: -98.153 flat angles P-C4'-P energy: -74.945 tors. eta vs tors. theta energy: -147.884 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -2128.162677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2128.162677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2132.371936 (E_RNA) where: Base-Base interactions energy: -1501.052 where: short stacking energy: -617.253 Base-Backbone interact. energy: -0.274 local terms energy: -631.045677 where: bonds (distance) C4'-P energy: -103.655 bonds (distance) P-C4' energy: -117.340 flat angles C4'-P-C4' energy: -127.622 flat angles P-C4'-P energy: -91.391 tors. eta vs tors. theta energy: -191.037 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: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -2092.795805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.795805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2097.549401 (E_RNA) where: Base-Base interactions energy: -1478.862 where: short stacking energy: -592.352 Base-Backbone interact. energy: -1.457 local terms energy: -617.231106 where: bonds (distance) C4'-P energy: -96.372 bonds (distance) P-C4' energy: -113.794 flat angles C4'-P-C4' energy: -117.797 flat angles P-C4'-P energy: -95.731 tors. eta vs tors. theta energy: -193.538 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -2038.895500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.895500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2043.276332 (E_RNA) where: Base-Base interactions energy: -1422.182 where: short stacking energy: -588.288 Base-Backbone interact. energy: -0.942 local terms energy: -620.152997 where: bonds (distance) C4'-P energy: -104.145 bonds (distance) P-C4' energy: -103.718 flat angles C4'-P-C4' energy: -135.617 flat angles P-C4'-P energy: -86.736 tors. eta vs tors. theta energy: -189.936 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -2014.479758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.479758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.350184 (E_RNA) where: Base-Base interactions energy: -1452.009 where: short stacking energy: -572.110 Base-Backbone interact. energy: -0.091 local terms energy: -569.250116 where: bonds (distance) C4'-P energy: -92.716 bonds (distance) P-C4' energy: -98.629 flat angles C4'-P-C4' energy: -114.680 flat angles P-C4'-P energy: -87.152 tors. eta vs tors. theta energy: -176.073 Dist. restrs. and SS energy: 6.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1953.507853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.507853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.978766 (E_RNA) where: Base-Base interactions energy: -1385.545 where: short stacking energy: -563.816 Base-Backbone interact. energy: -0.985 local terms energy: -571.449171 where: bonds (distance) C4'-P energy: -92.719 bonds (distance) P-C4' energy: -97.901 flat angles C4'-P-C4' energy: -115.163 flat angles P-C4'-P energy: -88.832 tors. eta vs tors. theta energy: -176.835 Dist. restrs. and SS energy: 4.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1862.562669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.562669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.298978 (E_RNA) where: Base-Base interactions energy: -1325.664 where: short stacking energy: -527.764 Base-Backbone interact. energy: 0.039 local terms energy: -544.674681 where: bonds (distance) C4'-P energy: -98.544 bonds (distance) P-C4' energy: -100.005 flat angles C4'-P-C4' energy: -104.216 flat angles P-C4'-P energy: -78.965 tors. eta vs tors. theta energy: -162.946 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -1820.048694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.048694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1827.431055 (E_RNA) where: Base-Base interactions energy: -1279.894 where: short stacking energy: -515.543 Base-Backbone interact. energy: -1.049 local terms energy: -546.488675 where: bonds (distance) C4'-P energy: -105.621 bonds (distance) P-C4' energy: -95.851 flat angles C4'-P-C4' energy: -107.717 flat angles P-C4'-P energy: -64.774 tors. eta vs tors. theta energy: -172.527 Dist. restrs. and SS energy: 7.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -1784.666319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1784.666319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.591504 (E_RNA) where: Base-Base interactions energy: -1247.499 where: short stacking energy: -516.298 Base-Backbone interact. energy: 0.646 local terms energy: -543.738395 where: bonds (distance) C4'-P energy: -83.601 bonds (distance) P-C4' energy: -102.725 flat angles C4'-P-C4' energy: -122.297 flat angles P-C4'-P energy: -73.101 tors. eta vs tors. theta energy: -162.015 Dist. restrs. and SS energy: 5.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -1623.298932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.298932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.472571 (E_RNA) where: Base-Base interactions energy: -1195.237 where: short stacking energy: -468.258 Base-Backbone interact. energy: -1.673 local terms energy: -439.562380 where: bonds (distance) C4'-P energy: -61.859 bonds (distance) P-C4' energy: -80.800 flat angles C4'-P-C4' energy: -95.154 flat angles P-C4'-P energy: -55.918 tors. eta vs tors. theta energy: -145.831 Dist. restrs. and SS energy: 13.174 (S_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: 420 Temperature: 1.350000 Total energy: -1669.161362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1669.161362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1676.304816 (E_RNA) where: Base-Base interactions energy: -1196.568 where: short stacking energy: -466.339 Base-Backbone interact. energy: 1.510 local terms energy: -481.246356 where: bonds (distance) C4'-P energy: -90.134 bonds (distance) P-C4' energy: -67.190 flat angles C4'-P-C4' energy: -95.375 flat angles P-C4'-P energy: -78.283 tors. eta vs tors. theta energy: -150.263 Dist. restrs. and SS energy: 7.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -2100.710040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2100.710040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.056205 (E_RNA) where: Base-Base interactions energy: -1503.026 where: short stacking energy: -604.825 Base-Backbone interact. energy: -0.105 local terms energy: -600.924776 where: bonds (distance) C4'-P energy: -98.032 bonds (distance) P-C4' energy: -104.526 flat angles C4'-P-C4' energy: -126.849 flat angles P-C4'-P energy: -81.314 tors. eta vs tors. theta energy: -190.204 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: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -2090.968649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.968649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.368810 (E_RNA) where: Base-Base interactions energy: -1506.773 where: short stacking energy: -611.285 Base-Backbone interact. energy: -1.182 local terms energy: -587.413195 where: bonds (distance) C4'-P energy: -101.329 bonds (distance) P-C4' energy: -90.863 flat angles C4'-P-C4' energy: -116.141 flat angles P-C4'-P energy: -83.203 tors. eta vs tors. theta energy: -195.878 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -2020.334056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.334056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.431812 (E_RNA) where: Base-Base interactions energy: -1439.668 where: short stacking energy: -616.840 Base-Backbone interact. energy: 3.539 local terms energy: -589.302864 where: bonds (distance) C4'-P energy: -97.990 bonds (distance) P-C4' energy: -107.218 flat angles C4'-P-C4' energy: -117.783 flat angles P-C4'-P energy: -81.290 tors. eta vs tors. theta energy: -185.022 Dist. restrs. and SS energy: 5.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -1994.400331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1994.400331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2002.233020 (E_RNA) where: Base-Base interactions energy: -1412.682 where: short stacking energy: -569.093 Base-Backbone interact. energy: -0.593 local terms energy: -588.957807 where: bonds (distance) C4'-P energy: -105.709 bonds (distance) P-C4' energy: -93.658 flat angles C4'-P-C4' energy: -121.914 flat angles P-C4'-P energy: -78.577 tors. eta vs tors. theta energy: -189.100 Dist. restrs. and SS energy: 7.833 (S_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: 421 Temperature: 1.100000 Total energy: -1963.661864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1963.661864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.775729 (E_RNA) where: Base-Base interactions energy: -1386.112 where: short stacking energy: -572.108 Base-Backbone interact. energy: 0.894 local terms energy: -583.557684 where: bonds (distance) C4'-P energy: -97.016 bonds (distance) P-C4' energy: -93.343 flat angles C4'-P-C4' energy: -132.091 flat angles P-C4'-P energy: -80.953 tors. eta vs tors. theta energy: -180.155 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -1883.443432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1883.443432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1887.427152 (E_RNA) where: Base-Base interactions energy: -1317.843 where: short stacking energy: -523.781 Base-Backbone interact. energy: -1.894 local terms energy: -567.691032 where: bonds (distance) C4'-P energy: -101.287 bonds (distance) P-C4' energy: -97.405 flat angles C4'-P-C4' energy: -116.995 flat angles P-C4'-P energy: -87.067 tors. eta vs tors. theta energy: -164.938 Dist. restrs. and SS energy: 3.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1842.979365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1842.979365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1847.952610 (E_RNA) where: Base-Base interactions energy: -1324.420 where: short stacking energy: -538.324 Base-Backbone interact. energy: -0.871 local terms energy: -522.661131 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -92.708 flat angles C4'-P-C4' energy: -111.523 flat angles P-C4'-P energy: -66.801 tors. eta vs tors. theta energy: -179.236 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: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -1760.065983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1760.065983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1767.525061 (E_RNA) where: Base-Base interactions energy: -1258.798 where: short stacking energy: -521.382 Base-Backbone interact. energy: 0.542 local terms energy: -509.269148 where: bonds (distance) C4'-P energy: -85.824 bonds (distance) P-C4' energy: -88.397 flat angles C4'-P-C4' energy: -101.956 flat angles P-C4'-P energy: -67.160 tors. eta vs tors. theta energy: -165.931 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -1636.620919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.620919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1644.732067 (E_RNA) where: Base-Base interactions energy: -1183.032 where: short stacking energy: -479.282 Base-Backbone interact. energy: -1.073 local terms energy: -460.626316 where: bonds (distance) C4'-P energy: -83.197 bonds (distance) P-C4' energy: -83.049 flat angles C4'-P-C4' energy: -104.936 flat angles P-C4'-P energy: -49.277 tors. eta vs tors. theta energy: -140.168 Dist. restrs. and SS energy: 8.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -1656.022948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1656.022948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.934673 (E_RNA) where: Base-Base interactions energy: -1181.381 where: short stacking energy: -477.769 Base-Backbone interact. energy: -1.552 local terms energy: -484.001645 where: bonds (distance) C4'-P energy: -80.936 bonds (distance) P-C4' energy: -70.458 flat angles C4'-P-C4' energy: -99.154 flat angles P-C4'-P energy: -72.594 tors. eta vs tors. theta energy: -160.861 Dist. restrs. and SS energy: 10.912 (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: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -2099.318696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.318696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2104.349956 (E_RNA) where: Base-Base interactions energy: -1479.192 where: short stacking energy: -606.204 Base-Backbone interact. energy: 0.600 local terms energy: -625.757627 where: bonds (distance) C4'-P energy: -105.890 bonds (distance) P-C4' energy: -105.535 flat angles C4'-P-C4' energy: -129.516 flat angles P-C4'-P energy: -87.949 tors. eta vs tors. theta energy: -196.867 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -2067.988056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2067.988056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2072.127450 (E_RNA) where: Base-Base interactions energy: -1471.223 where: short stacking energy: -593.939 Base-Backbone interact. energy: 0.911 local terms energy: -601.815295 where: bonds (distance) C4'-P energy: -102.235 bonds (distance) P-C4' energy: -101.163 flat angles C4'-P-C4' energy: -118.316 flat angles P-C4'-P energy: -90.055 tors. eta vs tors. theta energy: -190.045 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: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -2030.482517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2030.482517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2037.473559 (E_RNA) where: Base-Base interactions energy: -1444.343 where: short stacking energy: -583.561 Base-Backbone interact. energy: -2.306 local terms energy: -590.823820 where: bonds (distance) C4'-P energy: -98.501 bonds (distance) P-C4' energy: -98.279 flat angles C4'-P-C4' energy: -123.413 flat angles P-C4'-P energy: -84.322 tors. eta vs tors. theta energy: -186.309 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -2005.398297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2005.398297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2010.874945 (E_RNA) where: Base-Base interactions energy: -1438.662 where: short stacking energy: -594.665 Base-Backbone interact. energy: -0.534 local terms energy: -571.679537 where: bonds (distance) C4'-P energy: -102.077 bonds (distance) P-C4' energy: -89.134 flat angles C4'-P-C4' energy: -123.595 flat angles P-C4'-P energy: -66.767 tors. eta vs tors. theta energy: -190.107 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1959.587309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.587309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.348492 (E_RNA) where: Base-Base interactions energy: -1414.501 where: short stacking energy: -586.333 Base-Backbone interact. energy: 0.489 local terms energy: -550.336939 where: bonds (distance) C4'-P energy: -79.511 bonds (distance) P-C4' energy: -99.881 flat angles C4'-P-C4' energy: -111.211 flat angles P-C4'-P energy: -78.041 tors. eta vs tors. theta energy: -181.694 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1829.598315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1829.598315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1834.479722 (E_RNA) where: Base-Base interactions energy: -1304.758 where: short stacking energy: -524.033 Base-Backbone interact. energy: 0.312 local terms energy: -530.033295 where: bonds (distance) C4'-P energy: -77.409 bonds (distance) P-C4' energy: -98.699 flat angles C4'-P-C4' energy: -112.916 flat angles P-C4'-P energy: -83.456 tors. eta vs tors. theta energy: -157.553 Dist. restrs. and SS energy: 4.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1812.444700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1812.444700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.523006 (E_RNA) where: Base-Base interactions energy: -1307.700 where: short stacking energy: -533.548 Base-Backbone interact. energy: -1.325 local terms energy: -509.498246 where: bonds (distance) C4'-P energy: -81.240 bonds (distance) P-C4' energy: -76.040 flat angles C4'-P-C4' energy: -105.812 flat angles P-C4'-P energy: -69.009 tors. eta vs tors. theta energy: -177.397 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -1761.711136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1761.711136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1776.248877 (E_RNA) where: Base-Base interactions energy: -1281.269 where: short stacking energy: -524.261 Base-Backbone interact. energy: 0.448 local terms energy: -495.428129 where: bonds (distance) C4'-P energy: -72.627 bonds (distance) P-C4' energy: -87.553 flat angles C4'-P-C4' energy: -105.702 flat angles P-C4'-P energy: -62.930 tors. eta vs tors. theta energy: -166.616 Dist. restrs. and SS energy: 14.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -1734.618555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.618555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1745.377485 (E_RNA) where: Base-Base interactions energy: -1252.496 where: short stacking energy: -502.387 Base-Backbone interact. energy: -0.992 local terms energy: -491.888811 where: bonds (distance) C4'-P energy: -75.349 bonds (distance) P-C4' energy: -88.393 flat angles C4'-P-C4' energy: -104.959 flat angles P-C4'-P energy: -65.404 tors. eta vs tors. theta energy: -157.784 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -1672.800528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1672.800528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1678.005264 (E_RNA) where: Base-Base interactions energy: -1214.014 where: short stacking energy: -476.361 Base-Backbone interact. energy: -1.048 local terms energy: -462.943088 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -81.775 flat angles C4'-P-C4' energy: -112.636 flat angles P-C4'-P energy: -70.459 tors. eta vs tors. theta energy: -139.459 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -2116.628033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.628033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2122.231691 (E_RNA) where: Base-Base interactions energy: -1508.570 where: short stacking energy: -614.862 Base-Backbone interact. energy: -2.172 local terms energy: -611.489422 where: bonds (distance) C4'-P energy: -98.580 bonds (distance) P-C4' energy: -106.440 flat angles C4'-P-C4' energy: -129.787 flat angles P-C4'-P energy: -91.209 tors. eta vs tors. theta energy: -185.473 Dist. restrs. and SS energy: 5.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -2073.817608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2073.817608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.692971 (E_RNA) where: Base-Base interactions energy: -1469.143 where: short stacking energy: -602.706 Base-Backbone interact. energy: -1.051 local terms energy: -607.499069 where: bonds (distance) C4'-P energy: -98.589 bonds (distance) P-C4' energy: -98.864 flat angles C4'-P-C4' energy: -128.254 flat angles P-C4'-P energy: -85.965 tors. eta vs tors. theta energy: -195.828 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: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -2036.488294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2036.488294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2045.673880 (E_RNA) where: Base-Base interactions energy: -1448.728 where: short stacking energy: -580.286 Base-Backbone interact. energy: 0.263 local terms energy: -597.208104 where: bonds (distance) C4'-P energy: -93.249 bonds (distance) P-C4' energy: -106.568 flat angles C4'-P-C4' energy: -120.964 flat angles P-C4'-P energy: -94.970 tors. eta vs tors. theta energy: -181.457 Dist. restrs. and SS energy: 9.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1990.644600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1990.644600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.739175 (E_RNA) where: Base-Base interactions energy: -1414.850 where: short stacking energy: -595.188 Base-Backbone interact. energy: -1.471 local terms energy: -579.417471 where: bonds (distance) C4'-P energy: -97.886 bonds (distance) P-C4' energy: -92.631 flat angles C4'-P-C4' energy: -113.238 flat angles P-C4'-P energy: -84.953 tors. eta vs tors. theta energy: -190.710 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1950.495480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1950.495480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1956.700595 (E_RNA) where: Base-Base interactions energy: -1380.387 where: short stacking energy: -551.288 Base-Backbone interact. energy: -0.361 local terms energy: -575.952371 where: bonds (distance) C4'-P energy: -105.079 bonds (distance) P-C4' energy: -102.292 flat angles C4'-P-C4' energy: -116.315 flat angles P-C4'-P energy: -80.588 tors. eta vs tors. theta energy: -171.678 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: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -1840.334438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1840.334438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1845.407931 (E_RNA) where: Base-Base interactions energy: -1304.813 where: short stacking energy: -534.485 Base-Backbone interact. energy: -0.855 local terms energy: -539.739349 where: bonds (distance) C4'-P energy: -87.589 bonds (distance) P-C4' energy: -100.767 flat angles C4'-P-C4' energy: -115.567 flat angles P-C4'-P energy: -69.208 tors. eta vs tors. theta energy: -166.608 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -1811.198162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.198162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.439247 (E_RNA) where: Base-Base interactions energy: -1285.100 where: short stacking energy: -520.591 Base-Backbone interact. energy: -0.569 local terms energy: -531.770068 where: bonds (distance) C4'-P energy: -81.285 bonds (distance) P-C4' energy: -88.633 flat angles C4'-P-C4' energy: -108.017 flat angles P-C4'-P energy: -79.778 tors. eta vs tors. theta energy: -174.056 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: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -1743.228895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1743.228895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.832885 (E_RNA) where: Base-Base interactions energy: -1275.363 where: short stacking energy: -511.443 Base-Backbone interact. energy: -0.659 local terms energy: -478.810897 where: bonds (distance) C4'-P energy: -81.388 bonds (distance) P-C4' energy: -71.182 flat angles C4'-P-C4' energy: -105.531 flat angles P-C4'-P energy: -63.082 tors. eta vs tors. theta energy: -157.629 Dist. restrs. and SS energy: 11.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -1737.143308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1737.143308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1755.195376 (E_RNA) where: Base-Base interactions energy: -1250.686 where: short stacking energy: -499.934 Base-Backbone interact. energy: 0.491 local terms energy: -505.001037 where: bonds (distance) C4'-P energy: -74.885 bonds (distance) P-C4' energy: -91.385 flat angles C4'-P-C4' energy: -114.695 flat angles P-C4'-P energy: -69.788 tors. eta vs tors. theta energy: -154.249 Dist. restrs. and SS energy: 18.052 (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: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -1618.611941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1618.611941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1627.711114 (E_RNA) where: Base-Base interactions energy: -1172.056 where: short stacking energy: -470.224 Base-Backbone interact. energy: 0.109 local terms energy: -455.763864 where: bonds (distance) C4'-P energy: -86.464 bonds (distance) P-C4' energy: -71.516 flat angles C4'-P-C4' energy: -88.050 flat angles P-C4'-P energy: -65.968 tors. eta vs tors. theta energy: -143.765 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -2112.345646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.345646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2115.864821 (E_RNA) where: Base-Base interactions energy: -1502.695 where: short stacking energy: -617.234 Base-Backbone interact. energy: -0.058 local terms energy: -613.112423 where: bonds (distance) C4'-P energy: -101.098 bonds (distance) P-C4' energy: -104.352 flat angles C4'-P-C4' energy: -124.602 flat angles P-C4'-P energy: -95.111 tors. eta vs tors. theta energy: -187.950 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -2098.390492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.390492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.535327 (E_RNA) where: Base-Base interactions energy: -1505.450 where: short stacking energy: -616.368 Base-Backbone interact. energy: -1.266 local terms energy: -596.818946 where: bonds (distance) C4'-P energy: -94.942 bonds (distance) P-C4' energy: -96.060 flat angles C4'-P-C4' energy: -122.195 flat angles P-C4'-P energy: -85.352 tors. eta vs tors. theta energy: -198.270 Dist. restrs. and SS energy: 5.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -2029.775870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.775870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.261876 (E_RNA) where: Base-Base interactions energy: -1462.907 where: short stacking energy: -584.739 Base-Backbone interact. energy: -0.519 local terms energy: -570.835345 where: bonds (distance) C4'-P energy: -94.133 bonds (distance) P-C4' energy: -92.812 flat angles C4'-P-C4' energy: -122.084 flat angles P-C4'-P energy: -78.691 tors. eta vs tors. theta energy: -183.114 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: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1995.150611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.150611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1999.742347 (E_RNA) where: Base-Base interactions energy: -1408.655 where: short stacking energy: -590.465 Base-Backbone interact. energy: 1.232 local terms energy: -592.319525 where: bonds (distance) C4'-P energy: -99.199 bonds (distance) P-C4' energy: -91.562 flat angles C4'-P-C4' energy: -126.705 flat angles P-C4'-P energy: -83.343 tors. eta vs tors. theta energy: -191.510 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: 5, replica: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1919.732811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1919.732811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1925.431206 (E_RNA) where: Base-Base interactions energy: -1381.380 where: short stacking energy: -559.700 Base-Backbone interact. energy: 0.305 local terms energy: -544.356346 where: bonds (distance) C4'-P energy: -92.160 bonds (distance) P-C4' energy: -91.245 flat angles C4'-P-C4' energy: -117.955 flat angles P-C4'-P energy: -79.203 tors. eta vs tors. theta energy: -163.793 Dist. restrs. and SS energy: 5.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1861.230190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1861.230190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1871.328715 (E_RNA) where: Base-Base interactions energy: -1338.001 where: short stacking energy: -531.092 Base-Backbone interact. energy: 0.113 local terms energy: -533.440468 where: bonds (distance) C4'-P energy: -94.158 bonds (distance) P-C4' energy: -95.509 flat angles C4'-P-C4' energy: -108.783 flat angles P-C4'-P energy: -65.044 tors. eta vs tors. theta energy: -169.947 Dist. restrs. and SS energy: 10.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -1819.593550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1819.593550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1825.536051 (E_RNA) where: Base-Base interactions energy: -1307.848 where: short stacking energy: -538.117 Base-Backbone interact. energy: -0.890 local terms energy: -516.798310 where: bonds (distance) C4'-P energy: -91.891 bonds (distance) P-C4' energy: -74.312 flat angles C4'-P-C4' energy: -107.012 flat angles P-C4'-P energy: -74.704 tors. eta vs tors. theta energy: -168.879 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -1752.932202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1752.932202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1760.908947 (E_RNA) where: Base-Base interactions energy: -1258.011 where: short stacking energy: -487.565 Base-Backbone interact. energy: -0.655 local terms energy: -502.242626 where: bonds (distance) C4'-P energy: -88.422 bonds (distance) P-C4' energy: -97.700 flat angles C4'-P-C4' energy: -100.071 flat angles P-C4'-P energy: -67.089 tors. eta vs tors. theta energy: -148.961 Dist. restrs. and SS energy: 7.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -1731.935173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1731.935173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1742.331000 (E_RNA) where: Base-Base interactions energy: -1249.872 where: short stacking energy: -505.333 Base-Backbone interact. energy: 0.563 local terms energy: -493.022616 where: bonds (distance) C4'-P energy: -88.870 bonds (distance) P-C4' energy: -82.080 flat angles C4'-P-C4' energy: -98.345 flat angles P-C4'-P energy: -63.982 tors. eta vs tors. theta energy: -159.746 Dist. restrs. and SS energy: 10.396 (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: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -1645.412172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1645.412172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1657.462647 (E_RNA) where: Base-Base interactions energy: -1177.133 where: short stacking energy: -461.090 Base-Backbone interact. energy: -0.059 local terms energy: -480.270703 where: bonds (distance) C4'-P energy: -82.080 bonds (distance) P-C4' energy: -82.852 flat angles C4'-P-C4' energy: -112.695 flat angles P-C4'-P energy: -62.235 tors. eta vs tors. theta energy: -140.410 Dist. restrs. and SS energy: 12.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -2121.647895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2121.647895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.052508 (E_RNA) where: Base-Base interactions energy: -1502.155 where: short stacking energy: -609.564 Base-Backbone interact. energy: -0.421 local terms energy: -627.476669 where: bonds (distance) C4'-P energy: -105.396 bonds (distance) P-C4' energy: -110.226 flat angles C4'-P-C4' energy: -124.795 flat angles P-C4'-P energy: -91.012 tors. eta vs tors. theta energy: -196.048 Dist. restrs. and SS energy: 8.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -2089.500050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2089.500050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.144120 (E_RNA) where: Base-Base interactions energy: -1485.915 where: short stacking energy: -610.095 Base-Backbone interact. energy: -2.579 local terms energy: -606.650059 where: bonds (distance) C4'-P energy: -99.660 bonds (distance) P-C4' energy: -103.761 flat angles C4'-P-C4' energy: -123.746 flat angles P-C4'-P energy: -83.107 tors. eta vs tors. theta energy: -196.376 Dist. restrs. and SS energy: 5.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -2029.990156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.990156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2034.287822 (E_RNA) where: Base-Base interactions energy: -1468.903 where: short stacking energy: -590.711 Base-Backbone interact. energy: -1.126 local terms energy: -564.258912 where: bonds (distance) C4'-P energy: -86.636 bonds (distance) P-C4' energy: -94.863 flat angles C4'-P-C4' energy: -118.307 flat angles P-C4'-P energy: -80.588 tors. eta vs tors. theta energy: -183.865 Dist. restrs. and SS energy: 4.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1977.908027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1977.908027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.213899 (E_RNA) where: Base-Base interactions energy: -1425.588 where: short stacking energy: -564.993 Base-Backbone interact. energy: -1.105 local terms energy: -555.521352 where: bonds (distance) C4'-P energy: -80.017 bonds (distance) P-C4' energy: -103.836 flat angles C4'-P-C4' energy: -114.126 flat angles P-C4'-P energy: -80.867 tors. eta vs tors. theta energy: -176.676 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1923.110264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1923.110264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1927.759598 (E_RNA) where: Base-Base interactions energy: -1386.310 where: short stacking energy: -551.892 Base-Backbone interact. energy: -1.235 local terms energy: -540.214950 where: bonds (distance) C4'-P energy: -85.305 bonds (distance) P-C4' energy: -89.865 flat angles C4'-P-C4' energy: -116.989 flat angles P-C4'-P energy: -73.742 tors. eta vs tors. theta energy: -174.315 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -1889.888890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1889.888890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1894.324667 (E_RNA) where: Base-Base interactions energy: -1364.155 where: short stacking energy: -560.440 Base-Backbone interact. energy: 1.142 local terms energy: -531.311444 where: bonds (distance) C4'-P energy: -83.755 bonds (distance) P-C4' energy: -87.247 flat angles C4'-P-C4' energy: -115.604 flat angles P-C4'-P energy: -66.567 tors. eta vs tors. theta energy: -178.138 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: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1854.027627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1854.027627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.652021 (E_RNA) where: Base-Base interactions energy: -1332.248 where: short stacking energy: -541.721 Base-Backbone interact. energy: 0.768 local terms energy: -527.172488 where: bonds (distance) C4'-P energy: -77.204 bonds (distance) P-C4' energy: -86.737 flat angles C4'-P-C4' energy: -110.018 flat angles P-C4'-P energy: -88.432 tors. eta vs tors. theta energy: -164.782 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -1779.772942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1779.772942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.987928 (E_RNA) where: Base-Base interactions energy: -1254.578 where: short stacking energy: -493.598 Base-Backbone interact. energy: -0.160 local terms energy: -531.249915 where: bonds (distance) C4'-P energy: -78.833 bonds (distance) P-C4' energy: -104.033 flat angles C4'-P-C4' energy: -113.007 flat angles P-C4'-P energy: -70.624 tors. eta vs tors. theta energy: -164.753 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -1734.827662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1734.827662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1740.725447 (E_RNA) where: Base-Base interactions energy: -1264.016 where: short stacking energy: -504.258 Base-Backbone interact. energy: 5.100 local terms energy: -481.809544 where: bonds (distance) C4'-P energy: -68.958 bonds (distance) P-C4' energy: -86.216 flat angles C4'-P-C4' energy: -97.915 flat angles P-C4'-P energy: -70.523 tors. eta vs tors. theta energy: -158.198 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -1587.476078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1587.476078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1599.982863 (E_RNA) where: Base-Base interactions energy: -1140.453 where: short stacking energy: -451.530 Base-Backbone interact. energy: 6.949 local terms energy: -466.478787 where: bonds (distance) C4'-P energy: -73.699 bonds (distance) P-C4' energy: -97.100 flat angles C4'-P-C4' energy: -104.571 flat angles P-C4'-P energy: -55.735 tors. eta vs tors. theta energy: -135.374 Dist. restrs. and SS energy: 12.507 (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: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -2085.756229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.756229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2092.663490 (E_RNA) where: Base-Base interactions energy: -1482.434 where: short stacking energy: -613.367 Base-Backbone interact. energy: 0.769 local terms energy: -610.998326 where: bonds (distance) C4'-P energy: -90.954 bonds (distance) P-C4' energy: -110.051 flat angles C4'-P-C4' energy: -121.516 flat angles P-C4'-P energy: -99.719 tors. eta vs tors. theta energy: -188.758 Dist. restrs. and SS energy: 6.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -2092.169370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.169370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2098.270256 (E_RNA) where: Base-Base interactions energy: -1489.990 where: short stacking energy: -615.879 Base-Backbone interact. energy: -1.497 local terms energy: -606.784076 where: bonds (distance) C4'-P energy: -100.657 bonds (distance) P-C4' energy: -99.933 flat angles C4'-P-C4' energy: -124.785 flat angles P-C4'-P energy: -93.722 tors. eta vs tors. theta energy: -187.687 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: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -2035.887365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2035.887365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2040.872123 (E_RNA) where: Base-Base interactions energy: -1439.629 where: short stacking energy: -582.916 Base-Backbone interact. energy: -2.213 local terms energy: -599.030079 where: bonds (distance) C4'-P energy: -105.021 bonds (distance) P-C4' energy: -98.397 flat angles C4'-P-C4' energy: -123.538 flat angles P-C4'-P energy: -84.188 tors. eta vs tors. theta energy: -187.886 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1997.543028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1997.543028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2004.053975 (E_RNA) where: Base-Base interactions energy: -1456.724 where: short stacking energy: -576.948 Base-Backbone interact. energy: 4.661 local terms energy: -551.990657 where: bonds (distance) C4'-P energy: -99.971 bonds (distance) P-C4' energy: -88.590 flat angles C4'-P-C4' energy: -114.243 flat angles P-C4'-P energy: -69.681 tors. eta vs tors. theta energy: -179.507 Dist. restrs. and SS energy: 6.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -1930.849555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.849555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1935.342778 (E_RNA) where: Base-Base interactions energy: -1372.017 where: short stacking energy: -543.405 Base-Backbone interact. energy: -0.444 local terms energy: -562.882178 where: bonds (distance) C4'-P energy: -87.991 bonds (distance) P-C4' energy: -97.172 flat angles C4'-P-C4' energy: -115.619 flat angles P-C4'-P energy: -78.728 tors. eta vs tors. theta energy: -183.372 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -1933.245754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1933.245754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.105221 (E_RNA) where: Base-Base interactions energy: -1380.816 where: short stacking energy: -569.060 Base-Backbone interact. energy: -0.929 local terms energy: -555.360725 where: bonds (distance) C4'-P energy: -100.294 bonds (distance) P-C4' energy: -90.888 flat angles C4'-P-C4' energy: -102.470 flat angles P-C4'-P energy: -73.236 tors. eta vs tors. theta energy: -188.474 Dist. restrs. and SS energy: 3.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -1827.764379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.764379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.655513 (E_RNA) where: Base-Base interactions energy: -1305.473 where: short stacking energy: -516.231 Base-Backbone interact. energy: 0.011 local terms energy: -526.194431 where: bonds (distance) C4'-P energy: -94.608 bonds (distance) P-C4' energy: -92.117 flat angles C4'-P-C4' energy: -102.870 flat angles P-C4'-P energy: -73.159 tors. eta vs tors. theta energy: -163.440 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -1794.802729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1794.802729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1801.685591 (E_RNA) where: Base-Base interactions energy: -1277.349 where: short stacking energy: -517.145 Base-Backbone interact. energy: 0.033 local terms energy: -524.369403 where: bonds (distance) C4'-P energy: -100.564 bonds (distance) P-C4' energy: -78.534 flat angles C4'-P-C4' energy: -112.717 flat angles P-C4'-P energy: -68.709 tors. eta vs tors. theta energy: -163.846 Dist. restrs. and SS energy: 6.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -1724.586903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1724.586903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1730.154451 (E_RNA) where: Base-Base interactions energy: -1252.146 where: short stacking energy: -492.256 Base-Backbone interact. energy: -0.791 local terms energy: -477.217569 where: bonds (distance) C4'-P energy: -87.300 bonds (distance) P-C4' energy: -72.949 flat angles C4'-P-C4' energy: -89.893 flat angles P-C4'-P energy: -74.562 tors. eta vs tors. theta energy: -152.514 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: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -1623.368403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1623.368403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1639.282330 (E_RNA) where: Base-Base interactions energy: -1165.712 where: short stacking energy: -458.508 Base-Backbone interact. energy: -0.743 local terms energy: -472.827318 where: bonds (distance) C4'-P energy: -69.924 bonds (distance) P-C4' energy: -86.000 flat angles C4'-P-C4' energy: -107.212 flat angles P-C4'-P energy: -65.201 tors. eta vs tors. theta energy: -144.489 Dist. restrs. and SS energy: 15.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -2118.128309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2118.128309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.143899 (E_RNA) where: Base-Base interactions energy: -1504.252 where: short stacking energy: -608.900 Base-Backbone interact. energy: -1.307 local terms energy: -618.584290 where: bonds (distance) C4'-P energy: -98.467 bonds (distance) P-C4' energy: -106.605 flat angles C4'-P-C4' energy: -129.716 flat angles P-C4'-P energy: -90.072 tors. eta vs tors. theta energy: -193.724 Dist. restrs. and SS energy: 6.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -2083.931465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2083.931465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.337252 (E_RNA) where: Base-Base interactions energy: -1490.717 where: short stacking energy: -604.009 Base-Backbone interact. energy: 0.330 local terms energy: -597.950740 where: bonds (distance) C4'-P energy: -89.444 bonds (distance) P-C4' energy: -105.221 flat angles C4'-P-C4' energy: -123.140 flat angles P-C4'-P energy: -90.371 tors. eta vs tors. theta energy: -189.775 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -2038.480082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2038.480082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2041.893129 (E_RNA) where: Base-Base interactions energy: -1463.039 where: short stacking energy: -589.185 Base-Backbone interact. energy: 1.329 local terms energy: -580.183109 where: bonds (distance) C4'-P energy: -94.209 bonds (distance) P-C4' energy: -103.639 flat angles C4'-P-C4' energy: -119.357 flat angles P-C4'-P energy: -78.608 tors. eta vs tors. theta energy: -184.370 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1970.131432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.131432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.485671 (E_RNA) where: Base-Base interactions energy: -1396.919 where: short stacking energy: -583.417 Base-Backbone interact. energy: 0.984 local terms energy: -580.550641 where: bonds (distance) C4'-P energy: -105.624 bonds (distance) P-C4' energy: -88.736 flat angles C4'-P-C4' energy: -118.841 flat angles P-C4'-P energy: -79.472 tors. eta vs tors. theta energy: -187.879 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -1973.560071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.560071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1982.061630 (E_RNA) where: Base-Base interactions energy: -1417.511 where: short stacking energy: -570.803 Base-Backbone interact. energy: 8.781 local terms energy: -573.332232 where: bonds (distance) C4'-P energy: -93.924 bonds (distance) P-C4' energy: -85.564 flat angles C4'-P-C4' energy: -128.323 flat angles P-C4'-P energy: -84.131 tors. eta vs tors. theta energy: -181.389 Dist. restrs. and SS energy: 8.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -1939.790094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1939.790094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1945.288041 (E_RNA) where: Base-Base interactions energy: -1394.388 where: short stacking energy: -577.115 Base-Backbone interact. energy: 2.931 local terms energy: -553.830346 where: bonds (distance) C4'-P energy: -76.682 bonds (distance) P-C4' energy: -89.454 flat angles C4'-P-C4' energy: -121.284 flat angles P-C4'-P energy: -78.294 tors. eta vs tors. theta energy: -188.116 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -1815.941259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1815.941259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1819.847461 (E_RNA) where: Base-Base interactions energy: -1309.532 where: short stacking energy: -523.643 Base-Backbone interact. energy: 4.392 local terms energy: -514.707348 where: bonds (distance) C4'-P energy: -82.489 bonds (distance) P-C4' energy: -87.636 flat angles C4'-P-C4' energy: -106.366 flat angles P-C4'-P energy: -78.479 tors. eta vs tors. theta energy: -159.737 Dist. restrs. and SS energy: 3.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -1793.794378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1793.794378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.733851 (E_RNA) where: Base-Base interactions energy: -1265.429 where: short stacking energy: -505.720 Base-Backbone interact. energy: 0.313 local terms energy: -535.617925 where: bonds (distance) C4'-P energy: -102.384 bonds (distance) P-C4' energy: -84.855 flat angles C4'-P-C4' energy: -109.548 flat angles P-C4'-P energy: -72.505 tors. eta vs tors. theta energy: -166.326 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -1746.236284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1746.236284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1751.088496 (E_RNA) where: Base-Base interactions energy: -1267.396 where: short stacking energy: -501.325 Base-Backbone interact. energy: -1.065 local terms energy: -482.627202 where: bonds (distance) C4'-P energy: -80.461 bonds (distance) P-C4' energy: -76.993 flat angles C4'-P-C4' energy: -106.744 flat angles P-C4'-P energy: -59.550 tors. eta vs tors. theta energy: -158.878 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: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -1652.287771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1652.287771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1659.919734 (E_RNA) where: Base-Base interactions energy: -1164.370 where: short stacking energy: -443.595 Base-Backbone interact. energy: -0.319 local terms energy: -495.231158 where: bonds (distance) C4'-P energy: -80.867 bonds (distance) P-C4' energy: -90.930 flat angles C4'-P-C4' energy: -101.451 flat angles P-C4'-P energy: -68.906 tors. eta vs tors. theta energy: -153.077 Dist. restrs. and SS energy: 7.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -2126.890810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.890810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.761128 (E_RNA) where: Base-Base interactions energy: -1508.351 where: short stacking energy: -609.692 Base-Backbone interact. energy: -0.369 local terms energy: -622.041396 where: bonds (distance) C4'-P energy: -109.802 bonds (distance) P-C4' energy: -102.602 flat angles C4'-P-C4' energy: -123.832 flat angles P-C4'-P energy: -91.173 tors. eta vs tors. theta energy: -194.633 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: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -2085.902394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2085.902394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2090.123788 (E_RNA) where: Base-Base interactions energy: -1485.816 where: short stacking energy: -604.584 Base-Backbone interact. energy: 0.592 local terms energy: -604.899795 where: bonds (distance) C4'-P energy: -101.897 bonds (distance) P-C4' energy: -101.536 flat angles C4'-P-C4' energy: -122.046 flat angles P-C4'-P energy: -88.779 tors. eta vs tors. theta energy: -190.641 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -2029.091340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2029.091340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2038.438971 (E_RNA) where: Base-Base interactions energy: -1441.415 where: short stacking energy: -580.817 Base-Backbone interact. energy: -1.597 local terms energy: -595.427251 where: bonds (distance) C4'-P energy: -98.426 bonds (distance) P-C4' energy: -108.337 flat angles C4'-P-C4' energy: -114.857 flat angles P-C4'-P energy: -89.003 tors. eta vs tors. theta energy: -184.805 Dist. restrs. and SS energy: 9.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1974.740428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1974.740428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1980.142035 (E_RNA) where: Base-Base interactions energy: -1424.143 where: short stacking energy: -565.317 Base-Backbone interact. energy: -2.065 local terms energy: -553.933737 where: bonds (distance) C4'-P energy: -93.071 bonds (distance) P-C4' energy: -88.658 flat angles C4'-P-C4' energy: -106.286 flat angles P-C4'-P energy: -84.735 tors. eta vs tors. theta energy: -181.184 Dist. restrs. and SS energy: 5.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1960.099850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1960.099850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1964.694501 (E_RNA) where: Base-Base interactions energy: -1398.511 where: short stacking energy: -579.369 Base-Backbone interact. energy: -0.255 local terms energy: -565.927895 where: bonds (distance) C4'-P energy: -101.091 bonds (distance) P-C4' energy: -87.389 flat angles C4'-P-C4' energy: -105.682 flat angles P-C4'-P energy: -82.306 tors. eta vs tors. theta energy: -189.460 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1901.213662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1901.213662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.905630 (E_RNA) where: Base-Base interactions energy: -1350.330 where: short stacking energy: -540.546 Base-Backbone interact. energy: -0.005 local terms energy: -554.570607 where: bonds (distance) C4'-P energy: -96.327 bonds (distance) P-C4' energy: -95.151 flat angles C4'-P-C4' energy: -111.852 flat angles P-C4'-P energy: -77.018 tors. eta vs tors. theta energy: -174.223 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: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1790.198908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.198908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1800.087162 (E_RNA) where: Base-Base interactions energy: -1268.738 where: short stacking energy: -511.122 Base-Backbone interact. energy: 0.958 local terms energy: -532.307136 where: bonds (distance) C4'-P energy: -92.531 bonds (distance) P-C4' energy: -90.643 flat angles C4'-P-C4' energy: -111.379 flat angles P-C4'-P energy: -77.698 tors. eta vs tors. theta energy: -160.056 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -1790.804319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.804319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.737616 (E_RNA) where: Base-Base interactions energy: -1296.718 where: short stacking energy: -527.501 Base-Backbone interact. energy: -0.518 local terms energy: -500.500953 where: bonds (distance) C4'-P energy: -84.511 bonds (distance) P-C4' energy: -85.035 flat angles C4'-P-C4' energy: -97.640 flat angles P-C4'-P energy: -70.726 tors. eta vs tors. theta energy: -162.589 Dist. restrs. and SS energy: 6.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -1727.999756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.999756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.305777 (E_RNA) where: Base-Base interactions energy: -1234.468 where: short stacking energy: -487.784 Base-Backbone interact. energy: -1.854 local terms energy: -496.984027 where: bonds (distance) C4'-P energy: -69.575 bonds (distance) P-C4' energy: -91.555 flat angles C4'-P-C4' energy: -113.791 flat angles P-C4'-P energy: -71.250 tors. eta vs tors. theta energy: -150.813 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -1660.487352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1660.487352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1671.680390 (E_RNA) where: Base-Base interactions energy: -1178.936 where: short stacking energy: -459.344 Base-Backbone interact. energy: 5.417 local terms energy: -498.161852 where: bonds (distance) C4'-P energy: -107.331 bonds (distance) P-C4' energy: -81.023 flat angles C4'-P-C4' energy: -89.797 flat angles P-C4'-P energy: -74.186 tors. eta vs tors. theta energy: -145.825 Dist. restrs. and SS energy: 11.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -2098.335243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2098.335243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2103.091107 (E_RNA) where: Base-Base interactions energy: -1490.330 where: short stacking energy: -609.473 Base-Backbone interact. energy: 0.403 local terms energy: -613.164191 where: bonds (distance) C4'-P energy: -105.423 bonds (distance) P-C4' energy: -106.864 flat angles C4'-P-C4' energy: -117.715 flat angles P-C4'-P energy: -89.726 tors. eta vs tors. theta energy: -193.436 Dist. restrs. and SS energy: 4.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -2090.046409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.046409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2093.857776 (E_RNA) where: Base-Base interactions energy: -1482.164 where: short stacking energy: -606.807 Base-Backbone interact. energy: 0.071 local terms energy: -611.764238 where: bonds (distance) C4'-P energy: -104.434 bonds (distance) P-C4' energy: -109.125 flat angles C4'-P-C4' energy: -125.796 flat angles P-C4'-P energy: -76.073 tors. eta vs tors. theta energy: -196.336 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -2015.630842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2015.630842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2020.145611 (E_RNA) where: Base-Base interactions energy: -1430.486 where: short stacking energy: -576.826 Base-Backbone interact. energy: 1.625 local terms energy: -591.284661 where: bonds (distance) C4'-P energy: -104.300 bonds (distance) P-C4' energy: -101.799 flat angles C4'-P-C4' energy: -118.677 flat angles P-C4'-P energy: -82.543 tors. eta vs tors. theta energy: -183.965 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1998.237499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1998.237499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.117445 (E_RNA) where: Base-Base interactions energy: -1397.127 where: short stacking energy: -588.682 Base-Backbone interact. energy: -0.325 local terms energy: -607.665781 where: bonds (distance) C4'-P energy: -108.910 bonds (distance) P-C4' energy: -104.269 flat angles C4'-P-C4' energy: -125.294 flat angles P-C4'-P energy: -80.857 tors. eta vs tors. theta energy: -188.336 Dist. restrs. and SS energy: 6.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -1926.110021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1926.110021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1936.541895 (E_RNA) where: Base-Base interactions energy: -1401.673 where: short stacking energy: -552.417 Base-Backbone interact. energy: 0.465 local terms energy: -535.333404 where: bonds (distance) C4'-P energy: -88.728 bonds (distance) P-C4' energy: -88.512 flat angles C4'-P-C4' energy: -115.054 flat angles P-C4'-P energy: -71.036 tors. eta vs tors. theta energy: -172.003 Dist. restrs. and SS energy: 10.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1862.760065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1862.760065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1869.683120 (E_RNA) where: Base-Base interactions energy: -1324.105 where: short stacking energy: -536.611 Base-Backbone interact. energy: -0.477 local terms energy: -545.101787 where: bonds (distance) C4'-P energy: -92.265 bonds (distance) P-C4' energy: -95.827 flat angles C4'-P-C4' energy: -105.315 flat angles P-C4'-P energy: -83.176 tors. eta vs tors. theta energy: -168.518 Dist. restrs. and SS energy: 6.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -1820.275781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1820.275781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1824.972900 (E_RNA) where: Base-Base interactions energy: -1321.264 where: short stacking energy: -499.165 Base-Backbone interact. energy: -1.197 local terms energy: -502.512308 where: bonds (distance) C4'-P energy: -80.861 bonds (distance) P-C4' energy: -85.731 flat angles C4'-P-C4' energy: -108.194 flat angles P-C4'-P energy: -66.582 tors. eta vs tors. theta energy: -161.145 Dist. restrs. and SS energy: 4.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -1745.100921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1745.100921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1753.186748 (E_RNA) where: Base-Base interactions energy: -1236.171 where: short stacking energy: -497.138 Base-Backbone interact. energy: -1.244 local terms energy: -515.772230 where: bonds (distance) C4'-P energy: -83.409 bonds (distance) P-C4' energy: -85.425 flat angles C4'-P-C4' energy: -114.375 flat angles P-C4'-P energy: -73.669 tors. eta vs tors. theta energy: -158.894 Dist. restrs. and SS energy: 8.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -1769.436402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1769.436402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1775.069529 (E_RNA) where: Base-Base interactions energy: -1244.722 where: short stacking energy: -494.336 Base-Backbone interact. energy: -0.472 local terms energy: -529.875800 where: bonds (distance) C4'-P energy: -93.962 bonds (distance) P-C4' energy: -91.760 flat angles C4'-P-C4' energy: -103.821 flat angles P-C4'-P energy: -74.677 tors. eta vs tors. theta energy: -165.656 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -1653.205865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1653.205865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1666.062779 (E_RNA) where: Base-Base interactions energy: -1184.015 where: short stacking energy: -470.655 Base-Backbone interact. energy: -1.133 local terms energy: -480.915347 where: bonds (distance) C4'-P energy: -87.317 bonds (distance) P-C4' energy: -89.909 flat angles C4'-P-C4' energy: -95.272 flat angles P-C4'-P energy: -64.540 tors. eta vs tors. theta energy: -143.877 Dist. restrs. and SS energy: 12.857 (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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -2093.702191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2093.702191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2099.445129 (E_RNA) where: Base-Base interactions energy: -1495.159 where: short stacking energy: -600.628 Base-Backbone interact. energy: -0.453 local terms energy: -603.833153 where: bonds (distance) C4'-P energy: -101.054 bonds (distance) P-C4' energy: -107.242 flat angles C4'-P-C4' energy: -122.960 flat angles P-C4'-P energy: -82.898 tors. eta vs tors. theta energy: -189.680 Dist. restrs. and SS energy: 5.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -2090.642094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2090.642094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2095.034022 (E_RNA) where: Base-Base interactions energy: -1485.478 where: short stacking energy: -612.474 Base-Backbone interact. energy: 3.070 local terms energy: -612.625521 where: bonds (distance) C4'-P energy: -101.506 bonds (distance) P-C4' energy: -109.628 flat angles C4'-P-C4' energy: -126.701 flat angles P-C4'-P energy: -83.679 tors. eta vs tors. theta energy: -191.112 Dist. restrs. and SS energy: 4.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1999.851482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1999.851482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2005.065735 (E_RNA) where: Base-Base interactions energy: -1418.715 where: short stacking energy: -589.818 Base-Backbone interact. energy: 1.113 local terms energy: -587.463809 where: bonds (distance) C4'-P energy: -105.526 bonds (distance) P-C4' energy: -103.636 flat angles C4'-P-C4' energy: -108.792 flat angles P-C4'-P energy: -85.963 tors. eta vs tors. theta energy: -183.547 Dist. restrs. and SS energy: 5.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -2004.602652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2004.602652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2009.468480 (E_RNA) where: Base-Base interactions energy: -1422.013 where: short stacking energy: -576.906 Base-Backbone interact. energy: -1.723 local terms energy: -585.732294 where: bonds (distance) C4'-P energy: -92.033 bonds (distance) P-C4' energy: -106.238 flat angles C4'-P-C4' energy: -117.035 flat angles P-C4'-P energy: -84.667 tors. eta vs tors. theta energy: -185.759 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1910.782517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1910.782517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1916.080740 (E_RNA) where: Base-Base interactions energy: -1351.902 where: short stacking energy: -542.087 Base-Backbone interact. energy: 1.103 local terms energy: -565.281632 where: bonds (distance) C4'-P energy: -83.430 bonds (distance) P-C4' energy: -110.609 flat angles C4'-P-C4' energy: -125.444 flat angles P-C4'-P energy: -72.524 tors. eta vs tors. theta energy: -173.275 Dist. restrs. and SS energy: 5.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1870.062733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.062733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1874.328333 (E_RNA) where: Base-Base interactions energy: -1359.347 where: short stacking energy: -550.963 Base-Backbone interact. energy: -0.298 local terms energy: -514.683618 where: bonds (distance) C4'-P energy: -95.631 bonds (distance) P-C4' energy: -78.707 flat angles C4'-P-C4' energy: -101.277 flat angles P-C4'-P energy: -62.662 tors. eta vs tors. theta energy: -176.407 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: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -1813.888404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1813.888404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1818.531620 (E_RNA) where: Base-Base interactions energy: -1308.902 where: short stacking energy: -511.905 Base-Backbone interact. energy: 2.007 local terms energy: -511.636339 where: bonds (distance) C4'-P energy: -82.556 bonds (distance) P-C4' energy: -92.849 flat angles C4'-P-C4' energy: -99.741 flat angles P-C4'-P energy: -79.979 tors. eta vs tors. theta energy: -156.512 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: 8, replica: 2 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -1762.960703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1762.960703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.181789 (E_RNA) where: Base-Base interactions energy: -1284.928 where: short stacking energy: -513.941 Base-Backbone interact. energy: 0.207 local terms energy: -485.461535 where: bonds (distance) C4'-P energy: -69.692 bonds (distance) P-C4' energy: -86.013 flat angles C4'-P-C4' energy: -96.184 flat angles P-C4'-P energy: -69.661 tors. eta vs tors. theta energy: -163.912 Dist. restrs. and SS energy: 7.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -1727.245787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.245787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1736.386136 (E_RNA) where: Base-Base interactions energy: -1255.514 where: short stacking energy: -495.598 Base-Backbone interact. energy: -0.661 local terms energy: -480.210337 where: bonds (distance) C4'-P energy: -92.803 bonds (distance) P-C4' energy: -77.189 flat angles C4'-P-C4' energy: -90.528 flat angles P-C4'-P energy: -66.271 tors. eta vs tors. theta energy: -153.418 Dist. restrs. and SS energy: 9.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -1586.720621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1586.720621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1603.242761 (E_RNA) where: Base-Base interactions energy: -1181.229 where: short stacking energy: -457.515 Base-Backbone interact. energy: 1.123 local terms energy: -423.136607 where: bonds (distance) C4'-P energy: -67.309 bonds (distance) P-C4' energy: -69.893 flat angles C4'-P-C4' energy: -102.379 flat angles P-C4'-P energy: -49.837 tors. eta vs tors. theta energy: -133.719 Dist. restrs. and SS energy: 16.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -2111.803923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2111.803923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.152063 (E_RNA) where: Base-Base interactions energy: -1497.571 where: short stacking energy: -602.647 Base-Backbone interact. energy: -1.934 local terms energy: -616.647033 where: bonds (distance) C4'-P energy: -111.719 bonds (distance) P-C4' energy: -102.573 flat angles C4'-P-C4' energy: -124.874 flat angles P-C4'-P energy: -86.433 tors. eta vs tors. theta energy: -191.048 Dist. restrs. and SS energy: 4.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -2092.366507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2092.366507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2096.524824 (E_RNA) where: Base-Base interactions energy: -1487.172 where: short stacking energy: -618.049 Base-Backbone interact. energy: -0.948 local terms energy: -608.404446 where: bonds (distance) C4'-P energy: -102.397 bonds (distance) P-C4' energy: -100.875 flat angles C4'-P-C4' energy: -118.021 flat angles P-C4'-P energy: -89.183 tors. eta vs tors. theta energy: -197.928 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: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -2014.889626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2014.889626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2019.031346 (E_RNA) where: Base-Base interactions energy: -1418.811 where: short stacking energy: -593.381 Base-Backbone interact. energy: -1.198 local terms energy: -599.023228 where: bonds (distance) C4'-P energy: -98.904 bonds (distance) P-C4' energy: -95.053 flat angles C4'-P-C4' energy: -124.281 flat angles P-C4'-P energy: -87.765 tors. eta vs tors. theta energy: -193.021 Dist. restrs. and SS energy: 4.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1995.447103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1995.447103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2001.001383 (E_RNA) where: Base-Base interactions energy: -1414.202 where: short stacking energy: -576.264 Base-Backbone interact. energy: -1.421 local terms energy: -585.378347 where: bonds (distance) C4'-P energy: -89.612 bonds (distance) P-C4' energy: -106.926 flat angles C4'-P-C4' energy: -117.847 flat angles P-C4'-P energy: -90.371 tors. eta vs tors. theta energy: -180.623 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1918.727222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1918.727222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1923.997727 (E_RNA) where: Base-Base interactions energy: -1377.062 where: short stacking energy: -567.491 Base-Backbone interact. energy: 1.239 local terms energy: -548.174216 where: bonds (distance) C4'-P energy: -101.041 bonds (distance) P-C4' energy: -94.620 flat angles C4'-P-C4' energy: -108.872 flat angles P-C4'-P energy: -66.664 tors. eta vs tors. theta energy: -176.977 Dist. restrs. and SS energy: 5.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1886.762430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1886.762430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1895.216699 (E_RNA) where: Base-Base interactions energy: -1352.496 where: short stacking energy: -547.993 Base-Backbone interact. energy: -0.963 local terms energy: -541.757587 where: bonds (distance) C4'-P energy: -86.249 bonds (distance) P-C4' energy: -95.218 flat angles C4'-P-C4' energy: -114.261 flat angles P-C4'-P energy: -71.675 tors. eta vs tors. theta energy: -174.354 Dist. restrs. and SS energy: 8.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -1860.763507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1860.763507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1865.840635 (E_RNA) where: Base-Base interactions energy: -1330.617 where: short stacking energy: -528.731 Base-Backbone interact. energy: 0.177 local terms energy: -535.400305 where: bonds (distance) C4'-P energy: -85.188 bonds (distance) P-C4' energy: -97.552 flat angles C4'-P-C4' energy: -110.045 flat angles P-C4'-P energy: -74.918 tors. eta vs tors. theta energy: -167.697 Dist. restrs. and SS energy: 5.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -1777.696825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1777.696825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1785.603300 (E_RNA) where: Base-Base interactions energy: -1273.260 where: short stacking energy: -488.645 Base-Backbone interact. energy: -0.917 local terms energy: -511.426715 where: bonds (distance) C4'-P energy: -87.640 bonds (distance) P-C4' energy: -86.180 flat angles C4'-P-C4' energy: -104.930 flat angles P-C4'-P energy: -72.852 tors. eta vs tors. theta energy: -159.823 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -1711.933434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1711.933434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.168187 (E_RNA) where: Base-Base interactions energy: -1211.130 where: short stacking energy: -491.417 Base-Backbone interact. energy: -1.612 local terms energy: -505.426254 where: bonds (distance) C4'-P energy: -92.139 bonds (distance) P-C4' energy: -78.729 flat angles C4'-P-C4' energy: -114.395 flat angles P-C4'-P energy: -72.331 tors. eta vs tors. theta energy: -147.831 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: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -1622.753483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1622.753483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1634.251415 (E_RNA) where: Base-Base interactions energy: -1201.247 where: short stacking energy: -479.284 Base-Backbone interact. energy: -0.448 local terms energy: -432.557332 where: bonds (distance) C4'-P energy: -81.498 bonds (distance) P-C4' energy: -71.031 flat angles C4'-P-C4' energy: -90.071 flat angles P-C4'-P energy: -54.859 tors. eta vs tors. theta energy: -135.098 Dist. restrs. and SS energy: 11.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -2116.226517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2116.226517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2121.543624 (E_RNA) where: Base-Base interactions energy: -1508.160 where: short stacking energy: -634.551 Base-Backbone interact. energy: -0.556 local terms energy: -612.827196 where: bonds (distance) C4'-P energy: -107.822 bonds (distance) P-C4' energy: -94.244 flat angles C4'-P-C4' energy: -124.884 flat angles P-C4'-P energy: -91.490 tors. eta vs tors. theta energy: -194.388 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -2075.022329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2075.022329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2083.558025 (E_RNA) where: Base-Base interactions energy: -1470.190 where: short stacking energy: -607.012 Base-Backbone interact. energy: -0.873 local terms energy: -612.495381 where: bonds (distance) C4'-P energy: -107.753 bonds (distance) P-C4' energy: -109.592 flat angles C4'-P-C4' energy: -122.809 flat angles P-C4'-P energy: -86.479 tors. eta vs tors. theta energy: -185.863 Dist. restrs. and SS energy: 8.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -2010.342501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2010.342501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2015.017294 (E_RNA) where: Base-Base interactions energy: -1460.236 where: short stacking energy: -599.937 Base-Backbone interact. energy: 2.922 local terms energy: -557.702882 where: bonds (distance) C4'-P energy: -93.815 bonds (distance) P-C4' energy: -79.393 flat angles C4'-P-C4' energy: -116.128 flat angles P-C4'-P energy: -81.617 tors. eta vs tors. theta energy: -186.750 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1972.563736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1972.563736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1976.137943 (E_RNA) where: Base-Base interactions energy: -1404.225 where: short stacking energy: -572.186 Base-Backbone interact. energy: -0.537 local terms energy: -571.375965 where: bonds (distance) C4'-P energy: -97.429 bonds (distance) P-C4' energy: -96.548 flat angles C4'-P-C4' energy: -113.790 flat angles P-C4'-P energy: -89.074 tors. eta vs tors. theta energy: -174.535 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1937.923157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1937.923157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1943.015282 (E_RNA) where: Base-Base interactions energy: -1380.575 where: short stacking energy: -564.444 Base-Backbone interact. energy: 2.327 local terms energy: -564.766739 where: bonds (distance) C4'-P energy: -88.304 bonds (distance) P-C4' energy: -106.413 flat angles C4'-P-C4' energy: -112.585 flat angles P-C4'-P energy: -79.515 tors. eta vs tors. theta energy: -177.951 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1891.646090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1891.646090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1897.947093 (E_RNA) where: Base-Base interactions energy: -1361.672 where: short stacking energy: -535.069 Base-Backbone interact. energy: 0.558 local terms energy: -536.833780 where: bonds (distance) C4'-P energy: -86.166 bonds (distance) P-C4' energy: -88.442 flat angles C4'-P-C4' energy: -112.950 flat angles P-C4'-P energy: -72.366 tors. eta vs tors. theta energy: -176.909 Dist. restrs. and SS energy: 6.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1836.055403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1836.055403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1841.682361 (E_RNA) where: Base-Base interactions energy: -1321.647 where: short stacking energy: -528.090 Base-Backbone interact. energy: -1.116 local terms energy: -518.919674 where: bonds (distance) C4'-P energy: -79.610 bonds (distance) P-C4' energy: -88.658 flat angles C4'-P-C4' energy: -113.312 flat angles P-C4'-P energy: -62.941 tors. eta vs tors. theta energy: -174.398 Dist. restrs. and SS energy: 5.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -1809.169216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1809.169216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1817.561149 (E_RNA) where: Base-Base interactions energy: -1285.365 where: short stacking energy: -533.712 Base-Backbone interact. energy: -1.387 local terms energy: -530.809107 where: bonds (distance) C4'-P energy: -85.170 bonds (distance) P-C4' energy: -87.321 flat angles C4'-P-C4' energy: -118.545 flat angles P-C4'-P energy: -66.786 tors. eta vs tors. theta energy: -172.986 Dist. restrs. and SS energy: 8.392 (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: 2 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -1728.197173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1728.197173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1734.006382 (E_RNA) where: Base-Base interactions energy: -1246.238 where: short stacking energy: -488.998 Base-Backbone interact. energy: -1.533 local terms energy: -486.235638 where: bonds (distance) C4'-P energy: -81.728 bonds (distance) P-C4' energy: -88.712 flat angles C4'-P-C4' energy: -101.727 flat angles P-C4'-P energy: -69.064 tors. eta vs tors. theta energy: -145.004 Dist. restrs. and SS energy: 5.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -1678.472236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1678.472236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1685.706147 (E_RNA) where: Base-Base interactions energy: -1199.977 where: short stacking energy: -476.654 Base-Backbone interact. energy: 0.594 local terms energy: -486.322946 where: bonds (distance) C4'-P energy: -89.018 bonds (distance) P-C4' energy: -80.252 flat angles C4'-P-C4' energy: -102.129 flat angles P-C4'-P energy: -66.364 tors. eta vs tors. theta energy: -148.561 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -2112.682037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.682037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.000668 (E_RNA) where: Base-Base interactions energy: -1497.000 where: short stacking energy: -608.668 Base-Backbone interact. energy: -0.679 local terms energy: -620.321104 where: bonds (distance) C4'-P energy: -97.515 bonds (distance) P-C4' energy: -110.599 flat angles C4'-P-C4' energy: -127.399 flat angles P-C4'-P energy: -92.533 tors. eta vs tors. theta energy: -192.275 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: 5 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -2082.833194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2082.833194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2088.551557 (E_RNA) where: Base-Base interactions energy: -1488.033 where: short stacking energy: -605.946 Base-Backbone interact. energy: -0.501 local terms energy: -600.017412 where: bonds (distance) C4'-P energy: -99.867 bonds (distance) P-C4' energy: -100.954 flat angles C4'-P-C4' energy: -122.227 flat angles P-C4'-P energy: -84.808 tors. eta vs tors. theta energy: -192.161 Dist. restrs. and SS energy: 5.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -2013.848949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2013.848949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2018.446991 (E_RNA) where: Base-Base interactions energy: -1421.103 where: short stacking energy: -590.547 Base-Backbone interact. energy: -0.080 local terms energy: -597.264069 where: bonds (distance) C4'-P energy: -111.861 bonds (distance) P-C4' energy: -92.473 flat angles C4'-P-C4' energy: -117.812 flat angles P-C4'-P energy: -87.825 tors. eta vs tors. theta energy: -187.293 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: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1935.005356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.005356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1942.647537 (E_RNA) where: Base-Base interactions energy: -1360.986 where: short stacking energy: -551.761 Base-Backbone interact. energy: -2.557 local terms energy: -579.104874 where: bonds (distance) C4'-P energy: -96.042 bonds (distance) P-C4' energy: -105.937 flat angles C4'-P-C4' energy: -118.736 flat angles P-C4'-P energy: -82.605 tors. eta vs tors. theta energy: -175.785 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -1928.685050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1928.685050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1934.863265 (E_RNA) where: Base-Base interactions energy: -1369.165 where: short stacking energy: -560.861 Base-Backbone interact. energy: -0.566 local terms energy: -565.132481 where: bonds (distance) C4'-P energy: -92.803 bonds (distance) P-C4' energy: -92.594 flat angles C4'-P-C4' energy: -118.879 flat angles P-C4'-P energy: -82.499 tors. eta vs tors. theta energy: -178.357 Dist. restrs. and SS energy: 6.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1899.994042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1899.994042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.352545 (E_RNA) where: Base-Base interactions energy: -1358.485 where: short stacking energy: -546.255 Base-Backbone interact. energy: 1.130 local terms energy: -546.997122 where: bonds (distance) C4'-P energy: -83.444 bonds (distance) P-C4' energy: -90.957 flat angles C4'-P-C4' energy: -111.259 flat angles P-C4'-P energy: -79.525 tors. eta vs tors. theta energy: -181.812 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: 7, replica: 6 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -1850.771588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1850.771588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1858.245071 (E_RNA) where: Base-Base interactions energy: -1338.011 where: short stacking energy: -530.724 Base-Backbone interact. energy: -0.300 local terms energy: -519.934065 where: bonds (distance) C4'-P energy: -68.284 bonds (distance) P-C4' energy: -93.012 flat angles C4'-P-C4' energy: -115.939 flat angles P-C4'-P energy: -71.554 tors. eta vs tors. theta energy: -171.145 Dist. restrs. and SS energy: 7.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -1790.630939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.630939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.063093 (E_RNA) where: Base-Base interactions energy: -1298.182 where: short stacking energy: -513.121 Base-Backbone interact. energy: -0.270 local terms energy: -498.612000 where: bonds (distance) C4'-P energy: -89.640 bonds (distance) P-C4' energy: -73.930 flat angles C4'-P-C4' energy: -106.693 flat angles P-C4'-P energy: -67.210 tors. eta vs tors. theta energy: -161.139 Dist. restrs. and SS energy: 6.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -1706.390903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1706.390903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1715.043659 (E_RNA) where: Base-Base interactions energy: -1222.839 where: short stacking energy: -488.491 Base-Backbone interact. energy: -2.570 local terms energy: -489.634670 where: bonds (distance) C4'-P energy: -84.688 bonds (distance) P-C4' energy: -83.576 flat angles C4'-P-C4' energy: -96.640 flat angles P-C4'-P energy: -65.740 tors. eta vs tors. theta energy: -158.990 Dist. restrs. and SS energy: 8.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -1720.410498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.410498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.446740 (E_RNA) where: Base-Base interactions energy: -1245.658 where: short stacking energy: -515.036 Base-Backbone interact. energy: -1.307 local terms energy: -484.482188 where: bonds (distance) C4'-P energy: -82.993 bonds (distance) P-C4' energy: -71.960 flat angles C4'-P-C4' energy: -104.511 flat angles P-C4'-P energy: -71.488 tors. eta vs tors. theta energy: -153.530 Dist. restrs. and SS energy: 11.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -2126.851508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.851508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.743825 (E_RNA) where: Base-Base interactions energy: -1522.604 where: short stacking energy: -626.034 Base-Backbone interact. energy: -0.424 local terms energy: -607.716602 where: bonds (distance) C4'-P energy: -96.456 bonds (distance) P-C4' energy: -96.973 flat angles C4'-P-C4' energy: -129.829 flat angles P-C4'-P energy: -84.600 tors. eta vs tors. theta energy: -199.859 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -2076.795226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.795226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.169946 (E_RNA) where: Base-Base interactions energy: -1485.779 where: short stacking energy: -610.282 Base-Backbone interact. energy: -0.282 local terms energy: -595.109183 where: bonds (distance) C4'-P energy: -92.614 bonds (distance) P-C4' energy: -104.261 flat angles C4'-P-C4' energy: -129.182 flat angles P-C4'-P energy: -85.326 tors. eta vs tors. theta energy: -183.726 Dist. restrs. and SS energy: 4.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -2019.191820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2019.191820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2023.969935 (E_RNA) where: Base-Base interactions energy: -1436.118 where: short stacking energy: -564.040 Base-Backbone interact. energy: -0.529 local terms energy: -587.323900 where: bonds (distance) C4'-P energy: -104.545 bonds (distance) P-C4' energy: -101.794 flat angles C4'-P-C4' energy: -116.235 flat angles P-C4'-P energy: -87.162 tors. eta vs tors. theta energy: -177.587 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1967.405944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1967.405944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1972.412675 (E_RNA) where: Base-Base interactions energy: -1423.033 where: short stacking energy: -588.455 Base-Backbone interact. energy: 0.119 local terms energy: -549.499382 where: bonds (distance) C4'-P energy: -83.195 bonds (distance) P-C4' energy: -92.041 flat angles C4'-P-C4' energy: -116.115 flat angles P-C4'-P energy: -70.627 tors. eta vs tors. theta energy: -187.521 Dist. restrs. and SS energy: 5.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1953.207659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.207659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1957.968998 (E_RNA) where: Base-Base interactions energy: -1404.193 where: short stacking energy: -578.272 Base-Backbone interact. energy: -0.909 local terms energy: -552.866963 where: bonds (distance) C4'-P energy: -89.078 bonds (distance) P-C4' energy: -92.085 flat angles C4'-P-C4' energy: -107.416 flat angles P-C4'-P energy: -76.722 tors. eta vs tors. theta energy: -187.566 Dist. restrs. and SS energy: 4.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -1900.198827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1900.198827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.902232 (E_RNA) where: Base-Base interactions energy: -1376.353 where: short stacking energy: -548.791 Base-Backbone interact. energy: -0.408 local terms energy: -528.140878 where: bonds (distance) C4'-P energy: -93.459 bonds (distance) P-C4' energy: -76.634 flat angles C4'-P-C4' energy: -114.790 flat angles P-C4'-P energy: -70.597 tors. eta vs tors. theta energy: -172.662 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -1847.203134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1847.203134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.796148 (E_RNA) where: Base-Base interactions energy: -1307.322 where: short stacking energy: -542.777 Base-Backbone interact. energy: 3.575 local terms energy: -551.049328 where: bonds (distance) C4'-P energy: -94.473 bonds (distance) P-C4' energy: -84.576 flat angles C4'-P-C4' energy: -117.834 flat angles P-C4'-P energy: -83.399 tors. eta vs tors. theta energy: -170.768 Dist. restrs. and SS energy: 7.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1788.584327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1788.584327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1798.179680 (E_RNA) where: Base-Base interactions energy: -1261.569 where: short stacking energy: -508.311 Base-Backbone interact. energy: 1.312 local terms energy: -537.922392 where: bonds (distance) C4'-P energy: -89.635 bonds (distance) P-C4' energy: -94.193 flat angles C4'-P-C4' energy: -118.014 flat angles P-C4'-P energy: -73.705 tors. eta vs tors. theta energy: -162.375 Dist. restrs. and SS energy: 9.595 (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: 2 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -1716.990636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1716.990636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1722.540608 (E_RNA) where: Base-Base interactions energy: -1230.163 where: short stacking energy: -498.150 Base-Backbone interact. energy: 1.142 local terms energy: -493.520181 where: bonds (distance) C4'-P energy: -88.900 bonds (distance) P-C4' energy: -85.984 flat angles C4'-P-C4' energy: -98.928 flat angles P-C4'-P energy: -67.377 tors. eta vs tors. theta energy: -152.331 Dist. restrs. and SS energy: 5.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -1680.937376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.937376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1686.405901 (E_RNA) where: Base-Base interactions energy: -1206.983 where: short stacking energy: -485.693 Base-Backbone interact. energy: -0.254 local terms energy: -479.168515 where: bonds (distance) C4'-P energy: -86.154 bonds (distance) P-C4' energy: -75.377 flat angles C4'-P-C4' energy: -101.087 flat angles P-C4'-P energy: -61.633 tors. eta vs tors. theta energy: -154.918 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -2109.396873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2109.396873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2113.945468 (E_RNA) where: Base-Base interactions energy: -1499.812 where: short stacking energy: -615.196 Base-Backbone interact. energy: -0.371 local terms energy: -613.762368 where: bonds (distance) C4'-P energy: -98.165 bonds (distance) P-C4' energy: -104.432 flat angles C4'-P-C4' energy: -124.006 flat angles P-C4'-P energy: -90.686 tors. eta vs tors. theta energy: -196.474 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -2076.533183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.533183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2079.820718 (E_RNA) where: Base-Base interactions energy: -1484.000 where: short stacking energy: -612.392 Base-Backbone interact. energy: -0.559 local terms energy: -595.261155 where: bonds (distance) C4'-P energy: -108.114 bonds (distance) P-C4' energy: -89.993 flat angles C4'-P-C4' energy: -121.656 flat angles P-C4'-P energy: -83.423 tors. eta vs tors. theta energy: -192.075 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -2023.122152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2023.122152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.850185 (E_RNA) where: Base-Base interactions energy: -1451.697 where: short stacking energy: -586.026 Base-Backbone interact. energy: -1.051 local terms energy: -577.102602 where: bonds (distance) C4'-P energy: -100.434 bonds (distance) P-C4' energy: -96.375 flat angles C4'-P-C4' energy: -121.696 flat angles P-C4'-P energy: -71.928 tors. eta vs tors. theta energy: -186.670 Dist. restrs. and SS energy: 6.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1964.264726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1964.264726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1968.800480 (E_RNA) where: Base-Base interactions energy: -1406.215 where: short stacking energy: -576.903 Base-Backbone interact. energy: -0.503 local terms energy: -562.082700 where: bonds (distance) C4'-P energy: -91.240 bonds (distance) P-C4' energy: -89.944 flat angles C4'-P-C4' energy: -116.878 flat angles P-C4'-P energy: -78.091 tors. eta vs tors. theta energy: -185.929 Dist. restrs. and SS energy: 4.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1948.527523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1948.527523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1953.812910 (E_RNA) where: Base-Base interactions energy: -1384.563 where: short stacking energy: -562.821 Base-Backbone interact. energy: -0.167 local terms energy: -569.083292 where: bonds (distance) C4'-P energy: -97.153 bonds (distance) P-C4' energy: -86.014 flat angles C4'-P-C4' energy: -123.973 flat angles P-C4'-P energy: -75.817 tors. eta vs tors. theta energy: -186.127 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -1876.848162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1876.848162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1882.954931 (E_RNA) where: Base-Base interactions energy: -1338.701 where: short stacking energy: -534.888 Base-Backbone interact. energy: -1.718 local terms energy: -542.536010 where: bonds (distance) C4'-P energy: -89.615 bonds (distance) P-C4' energy: -84.979 flat angles C4'-P-C4' energy: -119.282 flat angles P-C4'-P energy: -84.408 tors. eta vs tors. theta energy: -164.252 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: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -1803.606168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1803.606168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1812.173712 (E_RNA) where: Base-Base interactions energy: -1281.264 where: short stacking energy: -513.135 Base-Backbone interact. energy: -0.701 local terms energy: -530.208100 where: bonds (distance) C4'-P energy: -91.086 bonds (distance) P-C4' energy: -93.068 flat angles C4'-P-C4' energy: -102.453 flat angles P-C4'-P energy: -80.550 tors. eta vs tors. theta energy: -163.051 Dist. restrs. and SS energy: 8.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1747.628646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1747.628646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1754.142641 (E_RNA) where: Base-Base interactions energy: -1244.264 where: short stacking energy: -508.586 Base-Backbone interact. energy: -0.163 local terms energy: -509.715912 where: bonds (distance) C4'-P energy: -90.764 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -117.171 flat angles P-C4'-P energy: -81.915 tors. eta vs tors. theta energy: -152.434 Dist. restrs. and SS energy: 6.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -1694.639781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1694.639781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1703.063550 (E_RNA) where: Base-Base interactions energy: -1236.215 where: short stacking energy: -492.577 Base-Backbone interact. energy: -1.099 local terms energy: -465.749740 where: bonds (distance) C4'-P energy: -70.371 bonds (distance) P-C4' energy: -82.205 flat angles C4'-P-C4' energy: -92.934 flat angles P-C4'-P energy: -63.860 tors. eta vs tors. theta energy: -156.379 Dist. restrs. and SS energy: 8.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -1721.448204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1721.448204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1728.881341 (E_RNA) where: Base-Base interactions energy: -1257.089 where: short stacking energy: -512.548 Base-Backbone interact. energy: 0.153 local terms energy: -471.946189 where: bonds (distance) C4'-P energy: -77.263 bonds (distance) P-C4' energy: -75.207 flat angles C4'-P-C4' energy: -105.171 flat angles P-C4'-P energy: -52.962 tors. eta vs tors. theta energy: -161.343 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -2103.959062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2103.959062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2109.019168 (E_RNA) where: Base-Base interactions energy: -1497.771 where: short stacking energy: -630.855 Base-Backbone interact. energy: 0.024 local terms energy: -611.272164 where: bonds (distance) C4'-P energy: -92.945 bonds (distance) P-C4' energy: -99.903 flat angles C4'-P-C4' energy: -132.100 flat angles P-C4'-P energy: -87.731 tors. eta vs tors. theta energy: -198.593 Dist. restrs. and SS energy: 5.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -2099.001226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2099.001226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2102.492840 (E_RNA) where: Base-Base interactions energy: -1489.202 where: short stacking energy: -596.144 Base-Backbone interact. energy: -1.095 local terms energy: -612.195020 where: bonds (distance) C4'-P energy: -108.560 bonds (distance) P-C4' energy: -108.420 flat angles C4'-P-C4' energy: -119.387 flat angles P-C4'-P energy: -81.343 tors. eta vs tors. theta energy: -194.485 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: 3, replica: 4 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -2026.614941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2026.614941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2036.421036 (E_RNA) where: Base-Base interactions energy: -1452.561 where: short stacking energy: -594.485 Base-Backbone interact. energy: -0.281 local terms energy: -583.579057 where: bonds (distance) C4'-P energy: -106.504 bonds (distance) P-C4' energy: -93.090 flat angles C4'-P-C4' energy: -122.786 flat angles P-C4'-P energy: -76.360 tors. eta vs tors. theta energy: -184.839 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -2001.642989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2001.642989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2006.265014 (E_RNA) where: Base-Base interactions energy: -1426.520 where: short stacking energy: -592.965 Base-Backbone interact. energy: -0.072 local terms energy: -579.673217 where: bonds (distance) C4'-P energy: -91.607 bonds (distance) P-C4' energy: -111.793 flat angles C4'-P-C4' energy: -105.989 flat angles P-C4'-P energy: -77.554 tors. eta vs tors. theta energy: -192.730 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -1930.369945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1930.369945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.712619 (E_RNA) where: Base-Base interactions energy: -1388.907 where: short stacking energy: -560.940 Base-Backbone interact. energy: -0.821 local terms energy: -547.984565 where: bonds (distance) C4'-P energy: -95.644 bonds (distance) P-C4' energy: -85.061 flat angles C4'-P-C4' energy: -116.214 flat angles P-C4'-P energy: -70.999 tors. eta vs tors. theta energy: -180.067 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -1878.846778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1878.846778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1884.732441 (E_RNA) where: Base-Base interactions energy: -1358.446 where: short stacking energy: -548.767 Base-Backbone interact. energy: -0.979 local terms energy: -525.307684 where: bonds (distance) C4'-P energy: -86.326 bonds (distance) P-C4' energy: -76.853 flat angles C4'-P-C4' energy: -112.055 flat angles P-C4'-P energy: -83.618 tors. eta vs tors. theta energy: -166.456 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: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1837.387422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1837.387422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1842.290015 (E_RNA) where: Base-Base interactions energy: -1318.652 where: short stacking energy: -537.122 Base-Backbone interact. energy: -2.217 local terms energy: -521.421404 where: bonds (distance) C4'-P energy: -81.524 bonds (distance) P-C4' energy: -103.541 flat angles C4'-P-C4' energy: -99.882 flat angles P-C4'-P energy: -66.617 tors. eta vs tors. theta energy: -169.856 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: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -1756.448211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.448211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1764.908373 (E_RNA) where: Base-Base interactions energy: -1258.688 where: short stacking energy: -513.136 Base-Backbone interact. energy: 8.781 local terms energy: -515.000887 where: bonds (distance) C4'-P energy: -91.961 bonds (distance) P-C4' energy: -74.986 flat angles C4'-P-C4' energy: -106.686 flat angles P-C4'-P energy: -81.694 tors. eta vs tors. theta energy: -159.674 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -1647.414036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1647.414036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1656.670232 (E_RNA) where: Base-Base interactions energy: -1184.689 where: short stacking energy: -470.101 Base-Backbone interact. energy: -2.224 local terms energy: -469.757261 where: bonds (distance) C4'-P energy: -91.376 bonds (distance) P-C4' energy: -80.927 flat angles C4'-P-C4' energy: -92.381 flat angles P-C4'-P energy: -61.103 tors. eta vs tors. theta energy: -143.970 Dist. restrs. and SS energy: 9.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -1700.619176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1700.619176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1709.410739 (E_RNA) where: Base-Base interactions energy: -1228.508 where: short stacking energy: -500.833 Base-Backbone interact. energy: -0.780 local terms energy: -480.122729 where: bonds (distance) C4'-P energy: -91.285 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -104.313 flat angles P-C4'-P energy: -65.495 tors. eta vs tors. theta energy: -161.418 Dist. restrs. and SS energy: 8.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -2112.380162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2112.380162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2116.793248 (E_RNA) where: Base-Base interactions energy: -1498.325 where: short stacking energy: -601.740 Base-Backbone interact. energy: 0.924 local terms energy: -619.392264 where: bonds (distance) C4'-P energy: -95.666 bonds (distance) P-C4' energy: -104.853 flat angles C4'-P-C4' energy: -135.712 flat angles P-C4'-P energy: -90.701 tors. eta vs tors. theta energy: -192.460 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -2077.724387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2077.724387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2081.703082 (E_RNA) where: Base-Base interactions energy: -1490.931 where: short stacking energy: -611.731 Base-Backbone interact. energy: -0.549 local terms energy: -590.222750 where: bonds (distance) C4'-P energy: -104.503 bonds (distance) P-C4' energy: -93.972 flat angles C4'-P-C4' energy: -114.805 flat angles P-C4'-P energy: -82.918 tors. eta vs tors. theta energy: -194.025 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -2016.558255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2016.558255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2021.401716 (E_RNA) where: Base-Base interactions energy: -1427.850 where: short stacking energy: -570.609 Base-Backbone interact. energy: -1.280 local terms energy: -592.271488 where: bonds (distance) C4'-P energy: -107.664 bonds (distance) P-C4' energy: -94.606 flat angles C4'-P-C4' energy: -121.604 flat angles P-C4'-P energy: -91.274 tors. eta vs tors. theta energy: -177.122 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: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1989.914486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.914486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1997.377980 (E_RNA) where: Base-Base interactions energy: -1444.653 where: short stacking energy: -582.903 Base-Backbone interact. energy: 0.697 local terms energy: -553.422569 where: bonds (distance) C4'-P energy: -82.869 bonds (distance) P-C4' energy: -97.178 flat angles C4'-P-C4' energy: -114.570 flat angles P-C4'-P energy: -74.244 tors. eta vs tors. theta energy: -184.561 Dist. restrs. and SS energy: 7.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -1945.456531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1945.456531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1950.030337 (E_RNA) where: Base-Base interactions energy: -1389.868 where: short stacking energy: -574.276 Base-Backbone interact. energy: 0.198 local terms energy: -560.360401 where: bonds (distance) C4'-P energy: -95.450 bonds (distance) P-C4' energy: -103.205 flat angles C4'-P-C4' energy: -113.874 flat angles P-C4'-P energy: -75.723 tors. eta vs tors. theta energy: -172.108 Dist. restrs. and SS energy: 4.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1866.331395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1866.331395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1873.325724 (E_RNA) where: Base-Base interactions energy: -1325.174 where: short stacking energy: -543.313 Base-Backbone interact. energy: -1.929 local terms energy: -546.223016 where: bonds (distance) C4'-P energy: -104.375 bonds (distance) P-C4' energy: -86.865 flat angles C4'-P-C4' energy: -109.390 flat angles P-C4'-P energy: -77.459 tors. eta vs tors. theta energy: -168.134 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1839.285890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1839.285890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1844.266449 (E_RNA) where: Base-Base interactions energy: -1314.029 where: short stacking energy: -540.927 Base-Backbone interact. energy: 0.344 local terms energy: -530.580769 where: bonds (distance) C4'-P energy: -80.670 bonds (distance) P-C4' energy: -85.069 flat angles C4'-P-C4' energy: -115.748 flat angles P-C4'-P energy: -74.812 tors. eta vs tors. theta energy: -174.282 Dist. restrs. and SS energy: 4.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -1764.230907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1764.230907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1770.736283 (E_RNA) where: Base-Base interactions energy: -1255.006 where: short stacking energy: -519.616 Base-Backbone interact. energy: -0.734 local terms energy: -514.995907 where: bonds (distance) C4'-P energy: -86.521 bonds (distance) P-C4' energy: -92.031 flat angles C4'-P-C4' energy: -110.574 flat angles P-C4'-P energy: -64.278 tors. eta vs tors. theta energy: -161.592 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -1666.933062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1666.933062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1679.122154 (E_RNA) where: Base-Base interactions energy: -1209.977 where: short stacking energy: -487.465 Base-Backbone interact. energy: -0.531 local terms energy: -468.614890 where: bonds (distance) C4'-P energy: -90.233 bonds (distance) P-C4' energy: -82.244 flat angles C4'-P-C4' energy: -97.647 flat angles P-C4'-P energy: -66.037 tors. eta vs tors. theta energy: -132.455 Dist. restrs. and SS energy: 12.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -1686.987302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.987302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1696.037835 (E_RNA) where: Base-Base interactions energy: -1222.704 where: short stacking energy: -478.825 Base-Backbone interact. energy: 6.248 local terms energy: -479.582413 where: bonds (distance) C4'-P energy: -80.856 bonds (distance) P-C4' energy: -69.728 flat angles C4'-P-C4' energy: -108.104 flat angles P-C4'-P energy: -64.149 tors. eta vs tors. theta energy: -156.745 Dist. restrs. and SS energy: 9.051 (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: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -2132.228582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2132.228582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2136.439486 (E_RNA) where: Base-Base interactions energy: -1498.390 where: short stacking energy: -605.959 Base-Backbone interact. energy: -0.274 local terms energy: -637.775274 where: bonds (distance) C4'-P energy: -106.128 bonds (distance) P-C4' energy: -111.786 flat angles C4'-P-C4' energy: -133.768 flat angles P-C4'-P energy: -89.700 tors. eta vs tors. theta energy: -196.393 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -2080.631437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2080.631437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2086.320925 (E_RNA) where: Base-Base interactions energy: -1473.430 where: short stacking energy: -594.605 Base-Backbone interact. energy: -1.001 local terms energy: -611.889559 where: bonds (distance) C4'-P energy: -111.059 bonds (distance) P-C4' energy: -100.773 flat angles C4'-P-C4' energy: -121.684 flat angles P-C4'-P energy: -88.820 tors. eta vs tors. theta energy: -189.553 Dist. restrs. and SS energy: 5.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -2021.064723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2021.064723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2025.299750 (E_RNA) where: Base-Base interactions energy: -1451.160 where: short stacking energy: -584.987 Base-Backbone interact. energy: 0.991 local terms energy: -575.130419 where: bonds (distance) C4'-P energy: -101.996 bonds (distance) P-C4' energy: -98.745 flat angles C4'-P-C4' energy: -115.275 flat angles P-C4'-P energy: -76.670 tors. eta vs tors. theta energy: -182.444 Dist. restrs. and SS energy: 4.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1986.779837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1986.779837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1991.484590 (E_RNA) where: Base-Base interactions energy: -1423.727 where: short stacking energy: -571.034 Base-Backbone interact. energy: -0.413 local terms energy: -567.343735 where: bonds (distance) C4'-P energy: -99.582 bonds (distance) P-C4' energy: -88.630 flat angles C4'-P-C4' energy: -109.488 flat angles P-C4'-P energy: -84.573 tors. eta vs tors. theta energy: -185.070 Dist. restrs. and SS energy: 4.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1935.512055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1935.512055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1940.736420 (E_RNA) where: Base-Base interactions energy: -1371.407 where: short stacking energy: -548.307 Base-Backbone interact. energy: -0.493 local terms energy: -568.836288 where: bonds (distance) C4'-P energy: -101.041 bonds (distance) P-C4' energy: -87.687 flat angles C4'-P-C4' energy: -121.708 flat angles P-C4'-P energy: -84.064 tors. eta vs tors. theta energy: -174.337 Dist. restrs. and SS energy: 5.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1870.982652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1870.982652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1875.457305 (E_RNA) where: Base-Base interactions energy: -1344.053 where: short stacking energy: -537.571 Base-Backbone interact. energy: -1.514 local terms energy: -529.890698 where: bonds (distance) C4'-P energy: -84.660 bonds (distance) P-C4' energy: -90.209 flat angles C4'-P-C4' energy: -113.878 flat angles P-C4'-P energy: -63.442 tors. eta vs tors. theta energy: -177.701 Dist. restrs. and SS energy: 4.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -1811.685042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1811.685042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1823.688369 (E_RNA) where: Base-Base interactions energy: -1293.594 where: short stacking energy: -519.340 Base-Backbone interact. energy: -3.178 local terms energy: -526.916193 where: bonds (distance) C4'-P energy: -94.671 bonds (distance) P-C4' energy: -87.318 flat angles C4'-P-C4' energy: -110.884 flat angles P-C4'-P energy: -66.324 tors. eta vs tors. theta energy: -167.719 Dist. restrs. and SS energy: 12.003 (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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -1797.569970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1797.569970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1803.705630 (E_RNA) where: Base-Base interactions energy: -1263.992 where: short stacking energy: -515.502 Base-Backbone interact. energy: 0.745 local terms energy: -540.458221 where: bonds (distance) C4'-P energy: -97.483 bonds (distance) P-C4' energy: -100.829 flat angles C4'-P-C4' energy: -110.699 flat angles P-C4'-P energy: -71.297 tors. eta vs tors. theta energy: -160.151 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -1680.161530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1680.161530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.954704 (E_RNA) where: Base-Base interactions energy: -1217.559 where: short stacking energy: -495.631 Base-Backbone interact. energy: 0.281 local terms energy: -473.676665 where: bonds (distance) C4'-P energy: -70.044 bonds (distance) P-C4' energy: -78.282 flat angles C4'-P-C4' energy: -97.294 flat angles P-C4'-P energy: -74.861 tors. eta vs tors. theta energy: -153.196 Dist. restrs. and SS energy: 10.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -1629.611424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1629.611424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1646.072242 (E_RNA) where: Base-Base interactions energy: -1190.132 where: short stacking energy: -485.264 Base-Backbone interact. energy: -1.652 local terms energy: -454.288455 where: bonds (distance) C4'-P energy: -60.173 bonds (distance) P-C4' energy: -88.277 flat angles C4'-P-C4' energy: -93.132 flat angles P-C4'-P energy: -68.133 tors. eta vs tors. theta energy: -144.574 Dist. restrs. and SS energy: 16.461 (S_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: 439 Temperature: 0.900000 Total energy: -2126.989138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2126.989138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2130.486512 (E_RNA) where: Base-Base interactions energy: -1507.472 where: short stacking energy: -611.051 Base-Backbone interact. energy: -0.946 local terms energy: -622.067732 where: bonds (distance) C4'-P energy: -109.638 bonds (distance) P-C4' energy: -106.710 flat angles C4'-P-C4' energy: -126.584 flat angles P-C4'-P energy: -84.773 tors. eta vs tors. theta energy: -194.363 Dist. restrs. and SS energy: 3.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -2076.205208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2076.205208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2080.296871 (E_RNA) where: Base-Base interactions energy: -1484.870 where: short stacking energy: -585.088 Base-Backbone interact. energy: 0.069 local terms energy: -595.496018 where: bonds (distance) C4'-P energy: -95.809 bonds (distance) P-C4' energy: -99.051 flat angles C4'-P-C4' energy: -122.226 flat angles P-C4'-P energy: -84.077 tors. eta vs tors. theta energy: -194.333 Dist. restrs. and SS energy: 4.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -2033.612967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2033.612967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2042.222140 (E_RNA) where: Base-Base interactions energy: -1450.785 where: short stacking energy: -582.413 Base-Backbone interact. energy: -1.001 local terms energy: -590.436775 where: bonds (distance) C4'-P energy: -95.312 bonds (distance) P-C4' energy: -94.396 flat angles C4'-P-C4' energy: -125.496 flat angles P-C4'-P energy: -88.328 tors. eta vs tors. theta energy: -186.905 Dist. restrs. and SS energy: 8.609 (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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1989.094841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1989.094841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1995.788140 (E_RNA) where: Base-Base interactions energy: -1420.884 where: short stacking energy: -598.131 Base-Backbone interact. energy: 2.138 local terms energy: -577.042374 where: bonds (distance) C4'-P energy: -93.664 bonds (distance) P-C4' energy: -106.821 flat angles C4'-P-C4' energy: -109.126 flat angles P-C4'-P energy: -77.516 tors. eta vs tors. theta energy: -189.915 Dist. restrs. and SS energy: 6.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1958.470658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1958.470658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.186374 (E_RNA) where: Base-Base interactions energy: -1411.122 where: short stacking energy: -557.586 Base-Backbone interact. energy: -1.041 local terms energy: -553.022529 where: bonds (distance) C4'-P energy: -97.535 bonds (distance) P-C4' energy: -99.398 flat angles C4'-P-C4' energy: -114.056 flat angles P-C4'-P energy: -69.378 tors. eta vs tors. theta energy: -172.655 Dist. restrs. and SS energy: 6.716 (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: 439 Temperature: 1.150000 Total energy: -1848.316412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1848.316412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1854.841287 (E_RNA) where: Base-Base interactions energy: -1302.637 where: short stacking energy: -525.120 Base-Backbone interact. energy: -0.810 local terms energy: -551.394320 where: bonds (distance) C4'-P energy: -96.936 bonds (distance) P-C4' energy: -95.476 flat angles C4'-P-C4' energy: -106.059 flat angles P-C4'-P energy: -80.582 tors. eta vs tors. theta energy: -172.341 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: 7, replica: 10 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -1827.581150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1827.581150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1831.831621 (E_RNA) where: Base-Base interactions energy: -1302.245 where: short stacking energy: -541.511 Base-Backbone interact. energy: -0.752 local terms energy: -528.834763 where: bonds (distance) C4'-P energy: -89.632 bonds (distance) P-C4' energy: -99.873 flat angles C4'-P-C4' energy: -103.590 flat angles P-C4'-P energy: -69.277 tors. eta vs tors. theta energy: -166.463 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -1756.129294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1756.129294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1763.022209 (E_RNA) where: Base-Base interactions energy: -1272.750 where: short stacking energy: -500.262 Base-Backbone interact. energy: -1.634 local terms energy: -488.638588 where: bonds (distance) C4'-P energy: -76.080 bonds (distance) P-C4' energy: -77.686 flat angles C4'-P-C4' energy: -112.300 flat angles P-C4'-P energy: -70.941 tors. eta vs tors. theta energy: -151.631 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -1686.605865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1686.605865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1697.567178 (E_RNA) where: Base-Base interactions energy: -1213.558 where: short stacking energy: -502.352 Base-Backbone interact. energy: -2.124 local terms energy: -481.885158 where: bonds (distance) C4'-P energy: -70.482 bonds (distance) P-C4' energy: -76.566 flat angles C4'-P-C4' energy: -114.706 flat angles P-C4'-P energy: -58.842 tors. eta vs tors. theta energy: -161.289 Dist. restrs. and SS energy: 10.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -1674.396620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1674.396620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1690.322438 (E_RNA) where: Base-Base interactions energy: -1218.000 where: short stacking energy: -469.772 Base-Backbone interact. energy: -1.521 local terms energy: -470.801067 where: bonds (distance) C4'-P energy: -79.067 bonds (distance) P-C4' energy: -86.648 flat angles C4'-P-C4' energy: -93.272 flat angles P-C4'-P energy: -62.840 tors. eta vs tors. theta energy: -148.974 Dist. restrs. and SS energy: 15.926 (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: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -2102.302314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2102.302314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2105.476642 (E_RNA) where: Base-Base interactions energy: -1491.669 where: short stacking energy: -610.920 Base-Backbone interact. energy: -1.718 local terms energy: -612.089587 where: bonds (distance) C4'-P energy: -97.895 bonds (distance) P-C4' energy: -104.348 flat angles C4'-P-C4' energy: -131.695 flat angles P-C4'-P energy: -88.320 tors. eta vs tors. theta energy: -189.831 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -2072.943522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2072.943522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2077.328636 (E_RNA) where: Base-Base interactions energy: -1479.900 where: short stacking energy: -598.909 Base-Backbone interact. energy: -0.941 local terms energy: -596.487177 where: bonds (distance) C4'-P energy: -82.380 bonds (distance) P-C4' energy: -105.165 flat angles C4'-P-C4' energy: -122.629 flat angles P-C4'-P energy: -100.289 tors. eta vs tors. theta energy: -186.025 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: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -2020.374351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2020.374351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2029.116742 (E_RNA) where: Base-Base interactions energy: -1451.678 where: short stacking energy: -602.326 Base-Backbone interact. energy: 2.857 local terms energy: -580.295720 where: bonds (distance) C4'-P energy: -98.048 bonds (distance) P-C4' energy: -99.334 flat angles C4'-P-C4' energy: -116.362 flat angles P-C4'-P energy: -84.339 tors. eta vs tors. theta energy: -182.213 Dist. restrs. and SS energy: 8.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1953.419131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1953.419131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1959.596384 (E_RNA) where: Base-Base interactions energy: -1390.323 where: short stacking energy: -581.104 Base-Backbone interact. energy: -0.257 local terms energy: -569.016774 where: bonds (distance) C4'-P energy: -91.220 bonds (distance) P-C4' energy: -90.191 flat angles C4'-P-C4' energy: -127.757 flat angles P-C4'-P energy: -76.550 tors. eta vs tors. theta energy: -183.298 Dist. restrs. and SS energy: 6.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1961.253364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1961.253364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1966.345476 (E_RNA) where: Base-Base interactions energy: -1412.249 where: short stacking energy: -589.691 Base-Backbone interact. energy: -0.565 local terms energy: -553.530853 where: bonds (distance) C4'-P energy: -103.670 bonds (distance) P-C4' energy: -81.665 flat angles C4'-P-C4' energy: -112.514 flat angles P-C4'-P energy: -80.634 tors. eta vs tors. theta energy: -175.047 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1874.628898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.628898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1880.964893 (E_RNA) where: Base-Base interactions energy: -1334.352 where: short stacking energy: -558.480 Base-Backbone interact. energy: 0.580 local terms energy: -547.192483 where: bonds (distance) C4'-P energy: -86.441 bonds (distance) P-C4' energy: -91.795 flat angles C4'-P-C4' energy: -113.920 flat angles P-C4'-P energy: -79.181 tors. eta vs tors. theta energy: -175.855 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: 7, replica: 10 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1834.524826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1834.524826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1839.465518 (E_RNA) where: Base-Base interactions energy: -1327.842 where: short stacking energy: -540.887 Base-Backbone interact. energy: -0.777 local terms energy: -510.846796 where: bonds (distance) C4'-P energy: -85.856 bonds (distance) P-C4' energy: -75.732 flat angles C4'-P-C4' energy: -117.978 flat angles P-C4'-P energy: -59.626 tors. eta vs tors. theta energy: -171.655 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -1727.860569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1727.860569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1733.997095 (E_RNA) where: Base-Base interactions energy: -1250.187 where: short stacking energy: -514.133 Base-Backbone interact. energy: -0.563 local terms energy: -483.246721 where: bonds (distance) C4'-P energy: -73.744 bonds (distance) P-C4' energy: -83.839 flat angles C4'-P-C4' energy: -105.210 flat angles P-C4'-P energy: -63.751 tors. eta vs tors. theta energy: -156.703 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -1703.371485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1703.371485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1714.652756 (E_RNA) where: Base-Base interactions energy: -1215.962 where: short stacking energy: -484.790 Base-Backbone interact. energy: -2.151 local terms energy: -496.539743 where: bonds (distance) C4'-P energy: -83.450 bonds (distance) P-C4' energy: -77.024 flat angles C4'-P-C4' energy: -99.716 flat angles P-C4'-P energy: -76.426 tors. eta vs tors. theta energy: -159.925 Dist. restrs. and SS energy: 11.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -1636.894241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1636.894241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1648.534938 (E_RNA) where: Base-Base interactions energy: -1184.048 where: short stacking energy: -473.738 Base-Backbone interact. energy: -0.161 local terms energy: -464.325778 where: bonds (distance) C4'-P energy: -76.069 bonds (distance) P-C4' energy: -82.771 flat angles C4'-P-C4' energy: -94.106 flat angles P-C4'-P energy: -69.900 tors. eta vs tors. theta energy: -141.480 Dist. restrs. and SS energy: 11.641 (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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -2113.808878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2113.808878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2118.319106 (E_RNA) where: Base-Base interactions energy: -1494.003 where: short stacking energy: -601.414 Base-Backbone interact. energy: -2.903 local terms energy: -621.412932 where: bonds (distance) C4'-P energy: -113.840 bonds (distance) P-C4' energy: -108.679 flat angles C4'-P-C4' energy: -118.856 flat angles P-C4'-P energy: -91.843 tors. eta vs tors. theta energy: -188.195 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: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -2060.798669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2060.798669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.755014 (E_RNA) where: Base-Base interactions energy: -1467.571 where: short stacking energy: -604.555 Base-Backbone interact. energy: 0.750 local terms energy: -601.934303 where: bonds (distance) C4'-P energy: -97.653 bonds (distance) P-C4' energy: -101.094 flat angles C4'-P-C4' energy: -124.829 flat angles P-C4'-P energy: -90.409 tors. eta vs tors. theta energy: -187.950 Dist. restrs. and SS energy: 7.956 (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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -2028.270290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2028.270290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2035.703034 (E_RNA) where: Base-Base interactions energy: -1450.858 where: short stacking energy: -586.009 Base-Backbone interact. energy: -0.834 local terms energy: -584.011316 where: bonds (distance) C4'-P energy: -100.911 bonds (distance) P-C4' energy: -93.958 flat angles C4'-P-C4' energy: -123.435 flat angles P-C4'-P energy: -80.670 tors. eta vs tors. theta energy: -185.038 Dist. restrs. and SS energy: 7.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1969.497389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1969.497389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1975.506378 (E_RNA) where: Base-Base interactions energy: -1417.617 where: short stacking energy: -581.916 Base-Backbone interact. energy: 0.225 local terms energy: -558.114825 where: bonds (distance) C4'-P energy: -88.016 bonds (distance) P-C4' energy: -94.532 flat angles C4'-P-C4' energy: -118.900 flat angles P-C4'-P energy: -74.703 tors. eta vs tors. theta energy: -181.963 Dist. restrs. and SS energy: 6.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -1959.944739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1959.944739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1965.572785 (E_RNA) where: Base-Base interactions energy: -1387.110 where: short stacking energy: -554.970 Base-Backbone interact. energy: -0.011 local terms energy: -578.451907 where: bonds (distance) C4'-P energy: -93.619 bonds (distance) P-C4' energy: -110.106 flat angles C4'-P-C4' energy: -119.622 flat angles P-C4'-P energy: -76.034 tors. eta vs tors. theta energy: -179.070 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -1863.407084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1863.407084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1870.544968 (E_RNA) where: Base-Base interactions energy: -1345.247 where: short stacking energy: -559.279 Base-Backbone interact. energy: -1.456 local terms energy: -523.842143 where: bonds (distance) C4'-P energy: -87.322 bonds (distance) P-C4' energy: -80.093 flat angles C4'-P-C4' energy: -105.006 flat angles P-C4'-P energy: -79.254 tors. eta vs tors. theta energy: -172.167 Dist. restrs. and SS energy: 7.138 (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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -1835.696698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1835.696698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1840.162758 (E_RNA) where: Base-Base interactions energy: -1332.390 where: short stacking energy: -551.487 Base-Backbone interact. energy: 0.143 local terms energy: -507.915954 where: bonds (distance) C4'-P energy: -75.050 bonds (distance) P-C4' energy: -93.509 flat angles C4'-P-C4' energy: -94.853 flat angles P-C4'-P energy: -77.181 tors. eta vs tors. theta energy: -167.323 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: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -1783.781004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.781004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1789.286967 (E_RNA) where: Base-Base interactions energy: -1253.808 where: short stacking energy: -506.386 Base-Backbone interact. energy: -1.023 local terms energy: -534.455582 where: bonds (distance) C4'-P energy: -102.286 bonds (distance) P-C4' energy: -97.073 flat angles C4'-P-C4' energy: -110.163 flat angles P-C4'-P energy: -63.603 tors. eta vs tors. theta energy: -161.330 Dist. restrs. and SS energy: 5.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -1720.292477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1720.292477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1731.446004 (E_RNA) where: Base-Base interactions energy: -1225.259 where: short stacking energy: -502.141 Base-Backbone interact. energy: -0.956 local terms energy: -505.231137 where: bonds (distance) C4'-P energy: -90.766 bonds (distance) P-C4' energy: -91.059 flat angles C4'-P-C4' energy: -96.658 flat angles P-C4'-P energy: -63.158 tors. eta vs tors. theta energy: -163.590 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -1609.346131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1609.346131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1622.524264 (E_RNA) where: Base-Base interactions energy: -1170.666 where: short stacking energy: -458.084 Base-Backbone interact. energy: 3.485 local terms energy: -455.343051 where: bonds (distance) C4'-P energy: -78.876 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -104.517 flat angles P-C4'-P energy: -57.390 tors. eta vs tors. theta energy: -144.326 Dist. restrs. and SS energy: 13.178 (S_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: 442 Temperature: 0.900000 Total energy: -2120.435058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2120.435058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2124.943577 (E_RNA) where: Base-Base interactions energy: -1482.657 where: short stacking energy: -606.500 Base-Backbone interact. energy: -1.174 local terms energy: -641.112112 where: bonds (distance) C4'-P energy: -115.326 bonds (distance) P-C4' energy: -108.240 flat angles C4'-P-C4' energy: -132.775 flat angles P-C4'-P energy: -95.131 tors. eta vs tors. theta energy: -189.641 Dist. restrs. and SS energy: 4.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -2063.487204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2063.487204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2068.300665 (E_RNA) where: Base-Base interactions energy: -1460.363 where: short stacking energy: -598.921 Base-Backbone interact. energy: 0.324 local terms energy: -608.261289 where: bonds (distance) C4'-P energy: -105.010 bonds (distance) P-C4' energy: -103.644 flat angles C4'-P-C4' energy: -126.104 flat angles P-C4'-P energy: -90.549 tors. eta vs tors. theta energy: -182.955 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: 3, replica: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -2008.246752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2008.246752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2012.621529 (E_RNA) where: Base-Base interactions energy: -1432.224 where: short stacking energy: -565.892 Base-Backbone interact. energy: -0.059 local terms energy: -580.338633 where: bonds (distance) C4'-P energy: -94.647 bonds (distance) P-C4' energy: -101.422 flat angles C4'-P-C4' energy: -119.843 flat angles P-C4'-P energy: -81.918 tors. eta vs tors. theta energy: -182.508 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: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1973.102204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1973.102204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1978.642917 (E_RNA) where: Base-Base interactions energy: -1403.300 where: short stacking energy: -566.735 Base-Backbone interact. energy: -0.343 local terms energy: -574.999711 where: bonds (distance) C4'-P energy: -95.559 bonds (distance) P-C4' energy: -104.789 flat angles C4'-P-C4' energy: -113.959 flat angles P-C4'-P energy: -75.713 tors. eta vs tors. theta energy: -184.980 Dist. restrs. and SS energy: 5.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1970.753605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1970.753605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1977.971918 (E_RNA) where: Base-Base interactions energy: -1410.438 where: short stacking energy: -569.295 Base-Backbone interact. energy: -0.408 local terms energy: -567.126095 where: bonds (distance) C4'-P energy: -80.136 bonds (distance) P-C4' energy: -93.192 flat angles C4'-P-C4' energy: -119.938 flat angles P-C4'-P energy: -87.647 tors. eta vs tors. theta energy: -186.213 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1892.367637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1892.367637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1901.493482 (E_RNA) where: Base-Base interactions energy: -1352.862 where: short stacking energy: -541.791 Base-Backbone interact. energy: -0.726 local terms energy: -547.905721 where: bonds (distance) C4'-P energy: -89.720 bonds (distance) P-C4' energy: -93.105 flat angles C4'-P-C4' energy: -116.883 flat angles P-C4'-P energy: -73.325 tors. eta vs tors. theta energy: -174.874 Dist. restrs. and SS energy: 9.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -1874.488875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1874.488875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1879.907638 (E_RNA) where: Base-Base interactions energy: -1332.145 where: short stacking energy: -527.176 Base-Backbone interact. energy: -1.523 local terms energy: -546.239353 where: bonds (distance) C4'-P energy: -87.130 bonds (distance) P-C4' energy: -106.296 flat angles C4'-P-C4' energy: -109.908 flat angles P-C4'-P energy: -71.395 tors. eta vs tors. theta energy: -171.510 Dist. restrs. and SS energy: 5.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -1783.449925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1783.449925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1790.720587 (E_RNA) where: Base-Base interactions energy: -1281.699 where: short stacking energy: -543.246 Base-Backbone interact. energy: -0.043 local terms energy: -508.978319 where: bonds (distance) C4'-P energy: -81.901 bonds (distance) P-C4' energy: -89.139 flat angles C4'-P-C4' energy: -108.633 flat angles P-C4'-P energy: -61.851 tors. eta vs tors. theta energy: -167.455 Dist. restrs. and SS energy: 7.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -1649.597201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1649.597201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1660.238400 (E_RNA) where: Base-Base interactions energy: -1211.645 where: short stacking energy: -468.440 Base-Backbone interact. energy: -0.118 local terms energy: -448.475522 where: bonds (distance) C4'-P energy: -78.633 bonds (distance) P-C4' energy: -87.069 flat angles C4'-P-C4' energy: -88.227 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -137.133 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: 10, replica: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -1708.390408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1708.390408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1718.585063 (E_RNA) where: Base-Base interactions energy: -1248.767 where: short stacking energy: -496.344 Base-Backbone interact. energy: 0.154 local terms energy: -469.971823 where: bonds (distance) C4'-P energy: -79.102 bonds (distance) P-C4' energy: -73.637 flat angles C4'-P-C4' energy: -94.930 flat angles P-C4'-P energy: -63.241 tors. eta vs tors. theta energy: -159.063 Dist. restrs. and SS energy: 10.195 (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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -2115.233130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2115.233130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2119.074488 (E_RNA) where: Base-Base interactions energy: -1511.494 where: short stacking energy: -610.977 Base-Backbone interact. energy: -1.584 local terms energy: -605.996667 where: bonds (distance) C4'-P energy: -100.366 bonds (distance) P-C4' energy: -105.703 flat angles C4'-P-C4' energy: -126.401 flat angles P-C4'-P energy: -80.683 tors. eta vs tors. theta energy: -192.843 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: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -2055.004598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2055.004598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2059.815413 (E_RNA) where: Base-Base interactions energy: -1462.721 where: short stacking energy: -611.239 Base-Backbone interact. energy: -0.486 local terms energy: -596.607807 where: bonds (distance) C4'-P energy: -108.545 bonds (distance) P-C4' energy: -94.703 flat angles C4'-P-C4' energy: -117.780 flat angles P-C4'-P energy: -84.688 tors. eta vs tors. theta energy: -190.892 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -2049.577296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -2049.577296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -2054.382315 (E_RNA) where: Base-Base interactions energy: -1477.265 where: short stacking energy: -614.073 Base-Backbone interact. energy: -0.447 local terms energy: -576.670569 where: bonds (distance) C4'-P energy: -95.910 bonds (distance) P-C4' energy: -79.226 flat angles C4'-P-C4' energy: -125.064 flat angles P-C4'-P energy: -85.442 tors. eta vs tors. theta energy: -191.029 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1965.675079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1965.675079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1970.888421 (E_RNA) where: Base-Base interactions energy: -1401.767 where: short stacking energy: -554.547 Base-Backbone interact. energy: -0.392 local terms energy: -568.729642 where: bonds (distance) C4'-P energy: -100.439 bonds (distance) P-C4' energy: -99.275 flat angles C4'-P-C4' energy: -119.686 flat angles P-C4'-P energy: -77.598 tors. eta vs tors. theta energy: -171.731 Dist. restrs. and SS energy: 5.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1932.301245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1932.301245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1937.810644 (E_RNA) where: Base-Base interactions energy: -1352.874 where: short stacking energy: -567.051 Base-Backbone interact. energy: -0.318 local terms energy: -584.618962 where: bonds (distance) C4'-P energy: -96.943 bonds (distance) P-C4' energy: -108.130 flat angles C4'-P-C4' energy: -118.499 flat angles P-C4'-P energy: -77.730 tors. eta vs tors. theta energy: -183.317 Dist. restrs. and SS energy: 5.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1895.135603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1895.135603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1904.048092 (E_RNA) where: Base-Base interactions energy: -1351.464 where: short stacking energy: -551.663 Base-Backbone interact. energy: -1.161 local terms energy: -551.423520 where: bonds (distance) C4'-P energy: -92.020 bonds (distance) P-C4' energy: -92.072 flat angles C4'-P-C4' energy: -119.193 flat angles P-C4'-P energy: -71.471 tors. eta vs tors. theta energy: -176.668 Dist. restrs. and SS energy: 8.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -1790.151703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1790.151703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1797.396878 (E_RNA) where: Base-Base interactions energy: -1288.807 where: short stacking energy: -533.094 Base-Backbone interact. energy: 1.415 local terms energy: -510.005337 where: bonds (distance) C4'-P energy: -80.502 bonds (distance) P-C4' energy: -82.470 flat angles C4'-P-C4' energy: -113.008 flat angles P-C4'-P energy: -68.670 tors. eta vs tors. theta energy: -165.355 Dist. restrs. and SS energy: 7.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -1758.819730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1758.819730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1769.771343 (E_RNA) where: Base-Base interactions energy: -1268.176 where: short stacking energy: -498.928 Base-Backbone interact. energy: -1.167 local terms energy: -500.428371 where: bonds (distance) C4'-P energy: -99.696 bonds (distance) P-C4' energy: -75.070 flat angles C4'-P-C4' energy: -99.123 flat angles P-C4'-P energy: -60.214 tors. eta vs tors. theta energy: -166.325 Dist. restrs. and SS energy: 10.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -1718.864022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1718.864022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1725.408666 (E_RNA) where: Base-Base interactions energy: -1252.037 where: short stacking energy: -500.036 Base-Backbone interact. energy: 0.241 local terms energy: -473.612279 where: bonds (distance) C4'-P energy: -92.502 bonds (distance) P-C4' energy: -80.825 flat angles C4'-P-C4' energy: -88.133 flat angles P-C4'-P energy: -58.055 tors. eta vs tors. theta energy: -154.097 Dist. restrs. and SS energy: 6.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -1628.938458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1628.938458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1636.261287 (E_RNA) where: Base-Base interactions energy: -1186.638 where: short stacking energy: -460.060 Base-Backbone interact. energy: 2.254 local terms energy: -451.877804 where: bonds (distance) C4'-P energy: -67.980 bonds (distance) P-C4' energy: -74.008 flat angles C4'-P-C4' energy: -101.239 flat angles P-C4'-P energy: -63.830 tors. eta vs tors. theta energy: -144.821 Dist. restrs. and SS energy: 7.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)